SciTegic02060916132D 50 60 0 0 0 0 999 V2000 -5.2740 4.8598 0.0000 O 0 0 -5.4300 3.6700 0.0000 C 0 0 -6.8500 3.0700 0.0000 C 0 0 -8.0800 4.0100 0.0000 C 0 0 -9.5100 3.4300 0.0000 C 0 0 -9.6700 1.7700 0.0000 C 0 0 -8.3900 0.8900 0.0000 C 0 0 -6.9800 1.4800 0.0000 C 0 0 -5.7800 0.6200 0.0000 C 0 0 -5.9171 -0.5721 0.0000 O 0 0 -4.3800 1.2000 0.0000 C 0 0 -4.2200 2.7300 0.0000 C 0 0 -2.8300 3.3500 0.0000 C 0 0 -1.5900 2.4100 0.0000 C 0 0 -1.7800 0.8500 0.0000 C 0 0 -3.1400 0.2700 0.0000 C 0 0 -2.9600 -1.2600 0.0000 N 0 0 -1.5000 -1.5300 0.0000 C 0 0 -0.7400 -2.8600 0.0000 C 0 0 -1.4800 -4.1900 0.0000 C 0 0 -2.6797 -4.2171 0.0000 O 0 0 -0.6900 -5.4700 0.0000 C 0 0 -1.4800 -6.8500 0.0000 C 0 0 -0.7400 -8.1800 0.0000 C 0 0 0.7900 -8.1800 0.0000 C 0 0 1.5300 -6.8500 0.0000 C 0 0 0.7900 -5.4700 0.0000 C 0 0 1.5300 -4.1500 0.0000 C 0 0 2.7300 -4.1519 0.0000 O 0 0 0.7900 -2.8200 0.0000 C 0 0 1.5300 -1.4800 0.0000 C 0 0 3.0000 -1.1900 0.0000 N 0 0 3.1500 0.3200 0.0000 C 0 0 4.3800 1.2600 0.0000 C 0 0 5.7900 0.6800 0.0000 C 0 0 5.9393 -0.5107 0.0000 O 0 0 7.0400 1.6100 0.0000 C 0 0 8.4400 1.0700 0.0000 C 0 0 9.6800 2.0400 0.0000 C 0 0 9.4000 3.5400 0.0000 C 0 0 8.0000 4.0900 0.0000 C 0 0 6.7800 3.1400 0.0000 C 0 0 5.3800 3.7200 0.0000 C 0 0 5.2120 4.9082 0.0000 O 0 0 4.1900 2.7700 0.0000 C 0 0 2.7300 3.3900 0.0000 C 0 0 1.5100 2.4400 0.0000 C 0 0 1.7700 0.8500 0.0000 C 0 0 0.7400 -0.2700 0.0000 C 0 0 -0.7700 -0.2700 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 2 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 19 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 34 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 33 1 0 48 49 1 0 49 31 1 0 49 50 2 0 50 15 1 0 50 18 1 0 M END > O=C1c2ccccc2C(=O)c3c1ccc4c3[nH]c5c6C(=O)c7ccccc7C(=O)c6c8[nH]c9c%10C(=O)c%11ccccc%11C(=O)c%10ccc9c8c45 > 2475-33-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 646.60212 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 3 0 M END > NNC(=O)CNC(=O)C=N#N > 820-75-7 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 0 > 157.13067 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5988 1.5004 0.0000 N 0 0 -3.6380 2.1004 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 3 0 6 9 1 0 9 10 2 3 10 2 1 0 M END > O=C1NC(=O)C(=N#N)C=N1 > 2435-76-9 > CCRIS > 1 > . > HIRAMOTO,K, KATO,T AND KIKUGAWA,K, MECHANISMS OF THE DNA BREAKINGACTIVITY OF MUTAGENIC 5-DIAZOURACIL, MUTAT. RES. 306(2):153-163, 1994 > 0 > 1 > 0 > 0 > 138.08428 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 3 0 M END > NC(=O)CNC(=O)C=N#N > 817-99-2 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 0 > 142.11604 > CV2 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0008 0.0000 N 0 0 0.0000 4.2008 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1929 -3.0062 0.0000 N 0 0 5.1932 -1.8062 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 3 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 2 3 17 9 1 0 5 18 1 0 18 19 2 0 M END > CCCCN(CC(O)C1=CC(=N#N)C(=O)C=C1)N=O > 116539-70-9 > CCRIS > 1 > . > KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A HIGHLY MUTAGENIC DIAZOCOMPOUND FROM THE BAMETHAN-NITRITE REACTION, MUTAT. RES. 177(1):35-43,1987 > 0 > 1 > 0 > 0 > 264.28043 > CV4 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 7.7999 2.7000 0.0000 N 0 0 7.7999 1.5000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 -0.4500 0.0000 O 0 0 2.6000 1.5000 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 1.3497 0.0000 O 0 0 9.0999 -0.4500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 3 0 2 10 1 0 10 11 2 0 10 12 1 0 M END > NC(COC(=O)C=N#N)C(=O)O > 115-02-6 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 0 > 173.12678 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 6.2333 -3.6148 0.0000 C 0 0 5.1959 -3.0115 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5988 1.5004 0.0000 N 0 0 -3.6380 2.1004 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 4.9292 -5.8600 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 3 0 11 14 1 0 14 15 2 3 15 7 1 0 3 16 1 0 16 17 2 0 M END > CCN(CC(O)C1=CC(=O)C(=N#N)C=C1)N=O > 122341-55-3 > CCRIS > 1 > . > KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A DIRECT MUTAGEN,DIAZO-N-NITROSOETILEFRIN BY INTERACTION OF ETILEFRIN WITH NITRITE, CHEM. PHARM.BULL. 37(6):1600-1603, 1989 > 0 > 1 > 0 > 0 > 236.22727 > CV4 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 3.9240 5.3499 0.0000 C 0 0 2.7550 5.0786 0.0000 C 0 0 1.9359 5.9555 0.0000 O 0 0 2.3184 3.6427 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -0.4094 -3.7549 0.0000 Cl 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 O 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 4.5995 3.2535 0.0000 C 0 0 5.6423 2.6597 0.0000 O 0 0 4.5928 4.4535 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 13 1 0 19 20 1 0 19 21 1 0 21 9 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 5 1 0 24 8 1 0 24 25 1 0 5 26 1 0 26 27 2 0 26 28 1 0 M END > CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)OCC4(C)C3CCC12C)C(=O)C > 105149-00-6 > CCRIS > 0 > . > TANIFUJI,H, HISADA,S, MORIHIRA,M, EGUCHI,K, KUWAYAMA,N, HORIUCHI,T,SUZUKI,MR, SUZUKI,O, KAMOGAWA,S AND TERASOMA,M, MUTAGENICITY STUDIES OF A POTENTANTIANDROGEN, OSATERONE ACETATE (TZP-4238), ON BACTER IA, CULTURED MAMMALIANCELLS AND MOUSE BONE MARROW, OYO YAKURI 47(3):297-302, 1994 > 0 > 0 > 0 > 0 > 406.89977 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Nc1nc(N)nc(N)n1 > 108-78-1 > VITIC > 0 > MELAMINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 126.11993 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -5.1815 5.2730 0.0000 N 0 0 -6.2163 5.8807 0.0000 O 0 0 -5.1907 4.0730 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 18 13 1 0 5 19 1 0 19 20 2 0 20 2 1 0 19 21 1 0 21 22 2 0 21 23 1 0 M END > Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)N(=O)O > 2425-85-6 > EPA2 > 1 > DR0034231 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 309.3193 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 2 0 16 11 1 0 M END > CC(C)CC(=O)Nc1snc2ccccc12 > 67019-24-3 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 234.31736 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1cccc(c1C)N(=O)O > 83-41-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 153.17844 > CV1 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 0.9040 12.3888 0.0000 C 0 0 0.5549 11.2407 0.0000 C 0 0 1.5794 10.1439 0.0000 C 0 0 1.1427 8.7080 0.0000 C 0 0 2.1672 7.6113 0.0000 C 0 0 1.7305 6.1754 0.0000 C 0 0 2.7550 5.0786 0.0000 C 0 0 3.9240 5.3499 0.0000 O 0 0 2.3184 3.6427 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 4.5995 3.2535 0.0000 C 0 0 5.6356 3.8590 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 17 1 0 23 24 1 0 24 14 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 10 1 0 27 13 1 0 27 28 1 0 10 29 1 0 29 30 3 0 M END > CCCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C#C > 3836-23-5 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 410.58881 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CCCN(=O)O > 108-03-2 > EPA2 > 0 > NITROPR-1 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 91.10906 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 N 0 0 -3.9072 -2.7019 0.0000 O 0 0 -4.9494 -0.9039 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 6 14 1 0 14 15 2 0 14 16 1 0 M END > OC(=O)c1cc(cc2cccnc12)N(=O)O > 70585-52-3 > CCRIS > 1 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 0 > 220.18151 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 5.1390 3.2119 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Br 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 5 1 0 19 9 1 0 6 20 1 0 20 2 1 0 20 21 1 0 M END > OC1C=Cc2c(ccc3c(Br)c4ccccc4cc23)C1O > 87425-68-1 > CCRIS > 1 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 0 > 341.19862 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.2606 -2.3052 0.0000 N 0 0 4.8506 -1.2602 0.0000 C 0 0 6.0505 -1.2490 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 5 1 0 M END > NC(=O)Nc1nc2ccccc2[nH]1 > 24370-25-0 > VITIC > 1 > BENZIMUR2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 176.17532 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 0.0893 -6.3260 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.9863 -7.1749 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 8 1 0 M END > CC(O)CCC(=O)c1cocc1 > NOCAS_M453 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 168.18978 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 13 8 1 0 6 14 2 0 14 2 1 0 M END > Nc1ccc2c(oc3ccccc23)c1 > 4106-66-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 183.20595 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 1.7466 4.1537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Cc1ccc2ccc3ccc(C)cc3c2c1 > 1576-67-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 206.28235 > CV3 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 0.6405 -3.2863 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 -4.5511 -2.1154 0.0000 C 0 0 -4.5498 -3.6150 0.0000 C 0 0 -5.8482 -4.3661 0.0000 C 0 0 -7.1479 -3.6172 0.0000 C 0 0 -7.1491 -2.1172 0.0000 C 0 0 -5.8507 -1.3661 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 4 1 0 9 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > Cc1cc2c(nc(N)n2C)c3ncc(nc13)c4ccccc4 > 146177-65-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 289.3345 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.5568 -2.0994 0.0000 C 0 0 2.5969 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 2 3 7 8 1 0 6 9 1 0 9 10 2 0 M END > CCN(N=O)C(=NO)C=O > 112380-29-7 > CCRIS > 1 > . > SUZUKI,E, OSABE,M, MOCHIZUKI,M, WAKABAYASHI,Y AND OKADA,M,CHARACTERIZATION OF DIRECTLY ACTING MUTAGENS PRODUCED FROMN-NITROSO-N-(FORMYLMETHYL)ALKYLAMINES. THEIR POSSIBLE INVOLVEMENT IN THECARCINOGENES IS OF N-NITROSAMINES HAVING A 2-HYDROXYETHYL GROUP,CHEM. PHARM.BULL. 35(10):4022-4030, 1987 > 0 > 1 > 0 > 1 > 145.11667 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.3272 -3.6028 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 3 1 0 14 9 1 0 M END > NNc1nnc(NN)c2ccccc12 > 484-23-1 > EPA1 > 1 > DIHYDRALA;DIHYDRMES;DIHYDRALS > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 190.2052 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 M END > C=CC(=O)NCNC(=O)C=C > 110-26-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 0 > 154.1665 > TRAIN $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.2796 2.4932 0.0000 O 0 0 4.1078 2.7520 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 16 18 1 0 18 5 2 0 18 12 1 0 M END > OCc1cc2c3ccccc3c4cccc(c1)c24 > 88020-91-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 232.27657 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Cc1ccccc1c2ccccc2 > 28652-72-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 168.23438 $$$$ SciTegic02060916132D 40 48 0 0 0 0 999 V2000 -2.9347 -3.6723 0.0000 C 0 0 -1.8384 -3.1843 0.0000 C 0 0 -0.5394 -3.9343 0.0000 C 0 0 0.5753 -2.9306 0.0000 C 0 0 2.1464 -3.4307 0.0000 C 0 0 2.4966 -4.5785 0.0000 C 0 0 3.6769 -1.5000 0.0000 C 0 0 2.2503 -1.9635 0.0000 C 0 0 1.9587 -2.9201 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1.0392 3.6000 0.0000 O 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.6373 3.6000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.5266 -1.7170 0.0000 C 0 0 -0.2918 0.5054 0.0000 C 0 0 -0.8918 1.5446 0.0000 O 0 0 2.2503 0.4635 0.0000 C 0 0 1.9441 1.9256 0.0000 C 0 0 0.8040 2.3001 0.0000 O 0 0 3.0621 2.9256 0.0000 C 0 0 2.7551 4.3939 0.0000 C 0 0 1.6151 4.7685 0.0000 O 0 0 3.8731 5.3939 0.0000 C 0 0 5.2982 4.9256 0.0000 C 0 0 6.1926 5.7256 0.0000 C 0 0 5.6052 3.4574 0.0000 C 0 0 4.4872 2.4574 0.0000 C 0 0 4.7942 0.9891 0.0000 C 0 0 5.9332 0.6116 0.0000 O 0 0 3.6769 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 13 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 4 1 0 23 10 1 0 23 24 1 0 24 2 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 10 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 37 30 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 3 1 0 40 7 1 0 40 27 1 0 M END > CC1C2C3C(C)C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C35C1C(=O)C68C(=O)c9c(O)cc(C)cc9C(=O)C248 > 67278-88-0 > CCRIS > 0 > . > KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992 > 0 > 0 > 0 > 0 > 536.52815 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1nc(N)nc(N)n1 > 542-02-9 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 125.13187 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > CCNc1nc(N)nc(Cl)n1 > 1007-28-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 173.60351 > CV3 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.7383 -7.6344 0.0000 C 0 0 2.2383 -7.6440 0.0000 C 0 0 1.4800 -6.3498 0.0000 C 0 0 2.2096 -5.0631 0.0000 C 0 0 3.7216 -5.0364 0.0000 C 0 0 4.4799 -6.3305 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > C1CCC(CC1)N2C3C2c4ccccc4c5ccccc35 > 64188-65-4 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 275.38744 > CV4 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 B 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.5039 -2.2494 0.0000 C 0 0 6.5070 -3.7502 0.0000 C 0 0 7.5470 -4.3487 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCB(CCCC)CCCC > 122-56-5 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y92 > 0 > -1 > 0 > 0 > 182.15378 > CV5 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 9.0999 1.9500 0.0000 Cl 0 0 7.7999 -1.2000 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 8 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 M END > CC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)O > 111348-61-9 > CCRIS > 1 > . > VAMVAKAS,S, DEKANT,W, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,ENZYMATIC TRANSFORMATION OF MERCAPTURIC ACIDS DERIVED FROM HALOGENATED ALKENESTO REACTIVE AND MUTAGENIC INTERMEDIATES, BIOCHEM. PHAR MACOL. 36(17):2741-2748,1987 > 0 > 0 > 0 > 0 > 292.56732 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 4 1 0 15 9 1 0 M END > CC(C)C1CCC(C)C2CCC(C)CC12 > 29350-73-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 208.38282 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 M END > CCNN=NCC > 63980-20-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 101.15024 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > Oc1cccc(c1)N(=O)O > 554-84-7 > CCRIS > 1 > NITROPHOM > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 141.12467 > CV3 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -5.4191 2.5396 0.0000 O 0 0 -4.2466 2.7949 0.0000 N 0 0 -3.8818 3.9381 0.0000 O 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > ON(=O)c1ccc2c(c1)c3cccc4cccc2c34 > 13177-32-7 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 1 > 0 > 0 > 249.26404 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 2 0 M END > OCc1occc1 > 98-00-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 98.09994 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5642 -5.0103 0.0000 C 0 0 5.3142 -3.7112 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 1 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 M END > C(Cc1ccc(cc1)c2ccccc2)C3CO3 > NOCAS_M204 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 224.29764 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.0523 -3.3655 0.0000 O 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > Oc1cc2c3ccccc3ccc2c4ccccc14 > 37515-51-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28728 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > Oc1ccc2ccccc2c1N=Nc3ccccc3 > 842-07-9 > VITIC > 1 > SUDAN-1 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 248.27928 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 7 1 0 5 14 1 0 14 15 1 0 15 2 1 0 M END > NC1CCC(CC2CCC(N)CC2)CC1 > NOCAS_M566 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 210.35894 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.0881 3.5799 0.0000 C 0 0 -1.8161 2.6259 0.0000 O 0 0 -3.3047 2.8168 0.0000 C 0 0 -3.7673 3.9241 0.0000 O 0 0 -4.2000 1.6300 0.0000 C 0 0 -5.7700 2.5400 0.0000 C 0 0 -5.4000 0.8500 0.0000 C 0 0 -6.8495 0.5011 0.0000 C 0 0 -7.6805 1.3669 0.0000 O 0 0 -5.4000 -0.7000 0.0000 C 0 0 -4.2000 -1.4800 0.0000 C 0 0 -2.9900 -0.7000 0.0000 C 0 0 -0.5700 -0.7000 0.0000 C 0 0 -0.5700 0.8500 0.0000 C 0 0 -0.5735 2.0500 0.0000 C 0 0 0.4392 0.2008 0.0000 C 0 0 -1.7900 1.6300 0.0000 C 0 0 -2.9900 0.8500 0.0000 C 0 0 -6.7015 -1.4490 0.0000 C 0 0 -6.7034 -2.6490 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 5 1 0 18 12 1 0 10 19 1 0 19 20 2 0 M END > COC(=O)C12CC1(C=O)C(=CC3CC(C)(C)CC23)C=O > 2213-00-5 > CCRIS > 1 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 276.3276 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.2394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 M END > CCOC(=O)C(C)Br > 535-11-5 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONE LLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992 > 0 > 1 > 0 > 1 > 181.02776 > CV4 $$$$ SciTegic02060916132D 28 33 0 0 0 0 999 V2000 6.4554 3.6448 0.0000 C 0 0 5.4232 3.0329 0.0000 O 0 0 4.1144 3.7675 0.0000 C 0 0 2.8912 4.5710 0.0000 C 0 0 3.3376 6.0030 0.0000 C 0 0 4.8375 6.0209 0.0000 C 0 0 5.3181 4.6000 0.0000 C 0 0 2.8232 3.0016 0.0000 O 0 0 2.8400 1.5000 0.0000 C 0 0 4.0700 0.8100 0.0000 C 0 0 4.0900 -0.6000 0.0000 C 0 0 1.6500 -0.6200 0.0000 C 0 0 0.4400 -1.3400 0.0000 C 0 0 0.4600 -2.7400 0.0000 C 0 0 -0.7400 -3.4500 0.0000 C 0 0 -1.9700 -2.7600 0.0000 C 0 0 -3.1800 -3.4800 0.0000 C 0 0 -4.4100 -2.7900 0.0000 C 0 0 -6.8300 -1.8100 0.0000 S 0 0 -4.4300 -1.3900 0.0000 C 0 0 -3.2100 -0.6700 0.0000 C 0 0 -1.9900 -1.3600 0.0000 C 0 0 -2.0032 -0.1601 0.0000 C 0 0 -0.7800 -0.6400 0.0000 C 0 0 -0.8000 0.7500 0.0000 C 0 0 0.4100 1.4700 0.0000 C 0 0 1.6300 0.7800 0.0000 C 0 0 1.6168 1.9799 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 18 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 22 24 1 0 24 13 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 9 1 0 27 12 1 0 27 28 1 0 M END > COC1(CCCC1)OC2CCC3C4CCC5CC6SC6CC5(C)C4CCC23C > 21362-69-6 > CCRIS > 0 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 404.64889 > CV5 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 0.3082 7.6484 0.0000 C 0 0 1.3512 8.2418 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 3.9520 8.2248 0.0000 C 0 0 3.9640 9.7255 0.0000 C 0 0 5.0077 10.3178 0.0000 Cl 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 M END > CCN(CCCl)CCCNc1c2CCCCc2nc3ccccc13 > 92280-01-8 > CCRIS > 1 > . > DEMARINI,DM, PHAM,HN, KATZ,AJ AND BROCKMAN,HE, RELATIONSHIPS BETWEENSTRUCTURES AND MUTAGENIC POTENCIES OF 16 HETEROCYCLIC NITROGEN MUSTARDS (ICRCOMPOUNDS) IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 136(3) :185-199,1984 > 0 > 1 > 0 > 1 > 345.90942 > CV5 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 8.6444 -6.2446 0.0000 C 0 0 7.7325 -7.0247 0.0000 C 0 0 8.0076 -8.5001 0.0000 C 0 0 9.4226 -9.0004 0.0000 C 0 0 9.6977 -10.4758 0.0000 C 0 0 11.1127 -10.9761 0.0000 C 0 0 12.3261 -10.1161 0.0000 C 0 0 13.5185 -11.0263 0.0000 C 0 0 13.0213 -12.4415 0.0000 O 0 0 11.5217 -12.4060 0.0000 C 0 0 10.7879 -13.3555 0.0000 O 0 0 10.3345 -8.2203 0.0000 C 0 0 6.3175 -6.5243 0.0000 C 0 0 6.0424 -5.0489 0.0000 C 0 0 4.6275 -4.5486 0.0000 C 0 0 4.3523 -3.0732 0.0000 C 0 0 5.2642 -2.2932 0.0000 C 0 0 2.9374 -2.5729 0.0000 C 0 0 2.0255 -3.3529 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 1.9175 2.2274 0.0000 O 0 0 -0.1890 1.1690 0.0000 C 0 0 -0.9413 -0.1296 0.0000 C 0 0 -2.1413 -0.1286 0.0000 O 0 0 0.6092 0.0290 0.0000 N 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 10 11 2 0 4 12 1 0 2 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 20 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 26 27 1 0 23 28 1 0 28 29 1 0 29 20 1 0 29 30 2 0 M END > CC(=CC(=CC1=CCOC1=O)C)C=CC=C(C)C(=O)C23OC2C(O)(CCO)NC3=O > 145763-35-5 > CCRIS > 1 > . > ZHU,B AND JEFFREY,AM, FUSARIN C: ISOLATION AND IDENTIFICATION OF TWOMICROSOMAL METABOLITES, CHEM. RES. TOXICOL. 6(1):97-101, 1993 > 0 > 0 > 0 > 1 > 415.43639 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 C 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CCOP(=S)(CC)Sc1ccccc1 > 944-22-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 246.32926 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(c(N)c1)N(=O)O > 5131-58-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 155.15456 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 P 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 C 0 0 6.4760 -0.7669 0.0000 O 0 0 6.4770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 M END > CCSCCSP(=O)(OC)OC > 919-86-8 > CCRIS > 0 > . > GROVER,IS, DHINGRA,AK, ADHIKARI,N AND LADHAR,SS, GENOTOXICITY OFPESTICIDES AND PLANT SYSTEMS, PROG. CLIN. BIOL. RES. 340E(MUTAT. ENVIRON.,PT.E):91-106, 1990 > 0 > 1 > 0 > 1 > 230.28526 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1ccccc1C(=O)O > 118-90-1 > VITIC > 0 > TOLUATEOR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.14792 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -0.5048 -6.9831 0.0000 C 0 0 0.5467 -6.4048 0.0000 C 0 0 1.8310 -7.1813 0.0000 C 0 0 3.1369 -6.4628 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 4.6369 -6.4681 0.0000 C 0 0 5.6761 -5.8681 0.0000 C 0 0 4.6673 -7.6677 0.0000 C 0 0 0.5713 -5.2051 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 14 22 2 0 22 10 1 0 5 23 1 0 23 4 1 0 23 24 1 0 23 25 1 0 2 26 1 0 M END > CC(=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C)C > 26002-80-2 > CCRIS > 1 > PHENOTHRI > NISHI,K, TATSUO,N AND NISHIOKA,H, DNA DAMAGING CAPACITY ANDMUTAGENICITY OF PYRETHROID COMPOUNDS IN E. COLI DNA REPAIR ANDSALMONELLA/MICROSOME TESTS, SCI. ENG. REV. DOSHISHA UNIV. 26(2):93-99,1985 > 0 > 0 > 0 > 0 > 350.45074 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Brc1ccccc1 > 108-86-1 > VITIC > 0 > BROMOBENZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 157.00789 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > Cc1cc(N)c(cc1Cl)S(=O)(=O)O > 88-53-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 221.66132 > CV4 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 S 0 0 5.1929 -0.7441 0.0000 S 0 0 6.4942 -1.4919 0.0000 C 0 0 7.7912 -0.7434 0.0000 C 0 0 9.0961 -1.5090 0.0000 C 0 0 9.0944 -3.0060 0.0000 C 0 0 10.3901 -3.7558 0.0000 C 0 0 10.3884 -5.2529 0.0000 C 0 0 11.4270 -5.8540 0.0000 O 0 0 9.0909 -6.0002 0.0000 C 0 0 7.7952 -5.2504 0.0000 C 0 0 7.7969 -3.7533 0.0000 C 0 0 6.5011 -3.0035 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 13 1 0 19 20 2 0 20 10 1 0 7 21 1 0 21 22 2 0 22 23 1 0 23 5 1 0 23 24 2 0 24 2 1 0 M END > Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1 > 6088-51-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 350.45396 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 9 1 0 24 13 2 0 M END > CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3C(=O)c12 > 112022-06-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 322.35781 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Cl 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 2 2 0 12 5 1 0 M END > Nc1snc2c(Cl)cc(Cl)cc12 > 60877-79-4 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 219.09106 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -2.3471 2.0162 0.0000 Cl 0 0 -1.3582 2.6960 0.0000 C 0 0 0.0000 2.0116 0.0000 C 0 0 1.2337 2.9017 0.0000 C 0 0 1.1398 4.0980 0.0000 Cl 0 0 2.3169 2.3852 0.0000 Cl 0 0 0.3109 0.7498 0.0000 C 0 0 -0.9509 0.0731 0.0000 C 0 0 -1.4995 -1.0789 0.0000 C 0 0 -1.2612 -2.2550 0.0000 Cl 0 0 -2.6500 -0.7376 0.0000 Cl 0 0 -0.2194 -0.6035 0.0000 C 0 0 0.8595 -1.1887 0.0000 C 0 0 1.4995 0.0549 0.0000 C 0 0 1.7791 1.2218 0.0000 Cl 0 0 2.3618 -0.7797 0.0000 Cl 0 0 1.2800 -0.4481 0.0000 C 0 0 1.9758 -1.4258 0.0000 Cl 0 0 1.7792 0.6431 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 3 1 0 12 13 1 0 13 14 1 0 14 7 1 0 14 15 1 0 14 16 1 0 12 17 1 0 17 18 1 0 17 19 1 0 M END > ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CC2(Cl)Cl)C(Cl)Cl > 154159-06-5 > CCRIS > 0 > . > STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243 -246, 1998 > 0 > 0 > 0 > 0 > 448.25545 > CV1 $$$$ SciTegic02060916132D 40 45 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0031 2.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 2.6024 3.0009 0.0000 C 0 0 1.3062 3.7557 0.0000 C 0 0 0.2648 3.1595 0.0000 O 0 0 1.3114 5.2559 0.0000 C 0 0 2.6130 6.0014 0.0000 C 0 0 2.6172 7.2014 0.0000 O 0 0 3.9093 5.2468 0.0000 C 0 0 5.2108 5.9923 0.0000 C 0 0 5.2187 7.1923 0.0000 O 0 0 6.4888 5.2378 0.0000 C 0 0 7.8086 5.9832 0.0000 C 0 0 7.8164 7.1832 0.0000 O 0 0 9.1049 5.2286 0.0000 C 0 0 9.0997 3.7285 0.0000 C 0 0 10.1368 3.1249 0.0000 C 0 0 7.7981 2.9829 0.0000 C 0 0 6.4835 3.7376 0.0000 C 0 0 5.2003 2.9920 0.0000 C 0 0 5.1999 1.9920 0.0000 O 0 0 3.9040 3.7466 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 6 1 0 19 20 2 0 20 2 1 0 15 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 34 36 1 0 36 37 2 0 37 30 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 21 1 0 40 27 2 0 M END > Cc1cc(O)c2C(=O)c3c(O)cc(O)c(c3C(=O)c2c1)c4c(O)cc(O)c5C(=O)c6c(O)cc(C)cc6C(=O)c45 > 602-06-2 > EPA1 > 0 > SKYRIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 538.45791 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > COCCl > 107-30-2 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 80.5135 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 M END > O=NN1CCOCC1 > 59-89-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 1 > 116.11851 > TRAIN $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1821 -3.0099 0.0000 O 0 0 -3.8787 -3.7540 0.0000 C 0 0 -3.8682 -5.2539 0.0000 C 0 0 -2.5640 -5.9949 0.0000 C 0 0 -1.2702 -5.2360 0.0000 C 0 0 -0.2268 -5.8288 0.0000 N 0 0 -1.2805 -3.7360 0.0000 C 0 0 -2.5847 -2.9950 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 11 20 2 0 20 7 1 0 5 21 1 0 21 22 2 0 22 2 1 0 M END > Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1 > 2479-46-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 292.33184 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 14 2 1 0 M END > Nc1ccc(Nc2ccccc2)cc1 > 101-54-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 184.23708 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > CCCCCOC(=O)C(=C)C > 2849-98-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 156.22214 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > OC(=O)c1ccccc1 > 65-85-0 > VITIC > 0 > AMMONBENZ;BENZDIOLA;BENZOATE;BENZOATCA;JM-244;JM-2644;LITHIUMBZ;BENZOATEK;BENZOATNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.12134 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 8.0653 -3.8290 0.0000 N 0 0 8.8603 -2.9301 0.0000 O 0 0 8.4467 -4.9668 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > Nc1ncnc2c1ncn2Cc3ccc(cc3)N(=O)O > 5134-49-6 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 272.26268 > CV5 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 0.1100 -2.4500 0.0000 C 0 0 1.3300 -1.3800 0.0000 C 0 0 2.7600 -1.4800 0.0000 C 0 0 3.5600 -0.3100 0.0000 C 0 0 2.9300 0.9400 0.0000 C 0 0 1.5100 1.0400 0.0000 C 0 0 0.8900 2.3100 0.0000 C 0 0 -0.4900 2.4100 0.0000 C 0 0 -1.2900 1.2400 0.0000 C 0 0 -3.1100 1.3300 0.0000 C 0 0 -4.0100 -0.2200 0.0000 C 0 0 -3.0100 -1.7400 0.0000 C 0 0 -1.2000 -1.5400 0.0000 C 0 0 -0.6700 0.0000 0.0000 C 0 0 0.7200 -0.1100 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 1 1 0 13 14 1 0 14 9 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > C1c2cccc3ccc4cccc1c4c23 > 203-64-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 190.23989 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Fc1ccccc1c2ccccc2 > 321-60-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 172.19826 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 Cl 0 0 -3.9014 3.7484 0.0000 C 0 0 -3.9034 4.9484 0.0000 Cl 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 16 17 1 0 M END > Clc1ccc(cc1Cl)c2ccc(Cl)c(Cl)c2Cl > 11097-69-1 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 326.4331 > CV4 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 -6.0621 -6.3015 0.0000 C 0 0 -5.0200 -5.7066 0.0000 C 0 0 -5.0117 -4.2058 0.0000 C 0 0 -3.7083 -3.4618 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 -4.9200 -1.2600 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -3.7000 0.8300 0.0000 C 0 0 -3.7021 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 0.0000 0.1300 0.0000 C 0 0 1.2100 0.8300 0.0000 C 0 0 1.2058 2.0300 0.0000 O 0 0 2.4400 0.1300 0.0000 C 0 0 2.4400 -1.2600 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 6.8400 -1.1100 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 3.6206 -0.4697 0.0000 O 0 0 1.2100 -1.9600 0.0000 C 0 0 0.0000 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 O 0 0 -2.4700 -1.2600 0.0000 C 0 0 -3.9839 -6.3120 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 3 22 23 1 0 23 16 1 0 23 19 1 0 23 24 1 0 17 25 1 0 25 26 2 0 26 13 1 0 26 27 1 0 27 28 1 0 28 5 1 0 28 10 2 0 2 29 1 0 M END > CC(=CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12)C > 58775-50-1 > CCRIS > 1 > . > KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986 > 0 > 1 > 0 > 1 > 394.37411 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 3.3068 -2.6214 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 O 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -1.1904 -2.0114 0.0000 C 0 0 -3.1823 -1.3595 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -1.1904 2.1815 0.0000 C 0 0 -3.1823 1.5295 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 8 1 0 17 18 1 0 17 19 1 0 M END > CC1COCc2cc3c(cc12)C(C)(C)C(C)C3(C)C > 1222-05-5 > CCRIS > 0 > . > API,AM AND SAN,RHC, GENOTOXICITY TESTS WITH6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALINE AND1,3,4,6,7,8-HEXAHYDRO-4,6,6,7,8,8-HEXAMETHYLCYCLOPENTA-GAMMA-2-BENZOPYRAN,MUTAT. RES. 446(1):67-81, 1999 > 0 > 0 > 0 > 0 > 258.39843 > CV4 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.8990 -0.7455 0.0000 C 0 0 -5.2007 -1.4909 0.0000 C 0 0 -6.4972 -0.7365 0.0000 C 0 0 -7.5385 -1.3329 0.0000 Cl 0 0 -6.4920 0.7635 0.0000 N 0 0 -5.1903 1.5090 0.0000 C 0 0 -5.1821 3.0099 0.0000 S 0 0 -3.8787 3.7539 0.0000 C 0 0 -3.8704 5.2547 0.0000 C 0 0 -2.8283 5.8496 0.0000 O 0 0 -4.9065 5.8601 0.0000 O 0 0 -3.8939 0.7546 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 2 0 19 8 1 0 6 20 2 0 20 2 1 0 20 21 1 0 M END > Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C > 50892-23-4 > EPA1 > 0 > PIRINIXAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 323.79785 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5514 9.7561 0.0000 N 0 0 -1.5078 10.3484 0.0000 O 0 0 -3.5860 10.3640 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 M END > Nc1ccc2ccccc2c1N=Nc3ccc(cc3)N(=O)O > 3025-77-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 294.30795 > CV4 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.8069 3.2426 0.0000 C 0 0 -5.8122 4.7426 0.0000 C 0 0 -7.1138 5.4881 0.0000 C 0 0 -7.1180 6.6881 0.0000 N 0 0 -8.4102 4.7336 0.0000 C 0 0 -9.4515 5.3300 0.0000 O 0 0 -8.4050 3.2336 0.0000 C 0 0 -9.4422 2.6300 0.0000 C 0 0 -7.1034 2.4881 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -6.8060 -3.3447 0.0000 O 0 0 -4.4674 -3.4983 0.0000 C 0 0 -4.4684 -4.6983 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 20 1 0 18 29 1 0 29 13 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 10 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 3 1 0 35 7 2 0 15 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)CO > 25316-40-9 > CCRIS > 1 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 1 > 1 > 0 > 1 > TRAIN > 543.51925 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 5 14 1 0 14 15 2 0 15 2 1 0 M END > Oc1ccc(Cc2ccccc2O)cc1 > 2467-03-0 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 200.23317 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 M END > COC(C)CCO > 2517-43-3 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 104.14758 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 1 0 17 18 2 0 18 6 1 0 M END > CC(=O)N(O)c1ccc(Oc2ccccc2)cc1 > 71708-92-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 243.25792 > CV1 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 P 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.7967 1.4998 0.0000 O 0 0 7.7955 3.0006 0.0000 P 0 0 8.8339 3.6021 0.0000 O 0 0 6.7556 3.5995 0.0000 O 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 7 12 1 0 12 13 2 0 13 4 1 0 2 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 1 0 22 23 2 0 23 14 1 0 M END > CC(C)(c1ccc(OP(O)O)cc1)c2ccc(OP(O)O)cc2 > 25058-17-7 > CCRIS > 0 > . > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 356.24734 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > CCCCCCCC(=O)Cl > 111-64-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 162.65709 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > CC(C)(C)C(Br)C(=O)Nc1ccccc1 > 5344-87-6 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 0 > 270.16554 > CV3 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 4.9041 -8.5433 0.0000 C 0 0 3.8726 -7.9301 0.0000 C 0 0 3.8908 -6.4294 0.0000 N 0 0 5.1982 -5.6925 0.0000 C 0 0 5.2114 -4.4926 0.0000 C 0 0 2.6007 -5.6625 0.0000 C 0 0 2.6189 -4.1618 0.0000 C 0 0 1.3288 -3.3948 0.0000 N 0 0 1.3467 -1.8939 0.0000 C 0 0 2.6093 -1.1574 0.0000 C 0 0 2.6093 0.2736 0.0000 C 0 0 1.3467 0.9890 0.0000 C 0 0 1.3467 2.4620 0.0000 N 0 0 -1.1153 2.4620 0.0000 C 0 0 -1.9638 3.3105 0.0000 C 0 0 -1.1153 0.9890 0.0000 N 0 0 -2.3568 0.2736 0.0000 C 0 0 -3.6404 0.9890 0.0000 C 0 0 -4.9030 0.2736 0.0000 C 0 0 -4.9030 -1.1574 0.0000 C 0 0 -5.9436 -1.7550 0.0000 O 0 0 -3.6404 -1.8939 0.0000 C 0 0 -2.3568 -1.1574 0.0000 C 0 0 -1.1153 -1.8939 0.0000 C 0 0 -1.1153 -3.0939 0.0000 O 0 0 0.1263 -1.1574 0.0000 C 0 0 0.1263 0.2736 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 9 1 0 26 27 2 0 27 12 1 0 27 16 1 0 M END > CCN(CC)CCNc1ccc2nc(C)n3c4ccc(O)cc4C(=O)c1c23 > 138154-40-2 > CCRIS > 1 > DR9602746 > BERGER,B, MARQUARDT,H AND WESTENDORF,J, PHARMACOLOGICAL ANDTOXICOLOGICAL ASPECTS OF NEW IMIDAZOACRIDINONE ANTITUMOR AGENTS, CANCER RES.56(9):2094-2104, 1996 > 0 > 1 > 0 > 0 > 364.44085 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 N 0 0 1.0157 -3.6164 0.0000 C 0 0 -0.1779 -3.7398 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6394 0.8543 0.0000 N 0 0 -3.5300 0.0501 0.0000 O 0 0 -2.8910 2.0276 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > CCNC(=O)Nc1ncc(s1)N(=O)O > 139-94-6 > EPA2 > 1 > NITHIAZID > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 218.2336 > CV1 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 2.0902 -5.4361 0.0000 C 0 0 1.5865 -4.3469 0.0000 O 0 0 2.4500 -3.1200 0.0000 C 0 0 4.0000 -3.2600 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.2400 -0.5900 0.0000 C 0 0 4.9350 0.3883 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 -0.1300 2.4500 0.0000 C 0 0 0.7432 3.6702 0.0000 O 0 0 0.2480 4.7632 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -2.5400 1.3200 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.8600 -2.8000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -0.3500 -0.1800 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 1.8000 -1.7200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 18 1 0 22 23 1 0 23 16 1 0 23 24 2 0 24 11 1 0 24 25 1 0 25 26 1 0 26 3 1 0 26 8 2 0 M END > COc1ccc(O)c2C(=O)c3c(OC)cc4OC5OC=CC5c4c3Oc12 > 22897-08-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 354.31026 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 8 1 0 15 16 1 0 16 17 1 0 17 6 2 0 17 18 1 0 18 19 2 0 19 4 1 0 19 20 1 0 M END > ON(=O)c1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl > 71712-70-4 > CCRIS > 1 > . > DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986 > 0 > 0 > 0 > 0 > 334.53934 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 M END > COC(=O)C(=C)C > 80-62-6 > EPA2 > 0 > EUDISPERT;EUDRAGIT;DR0015989;DR9801958 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 1 > 0 > 100.11582 > TRAIN $$$$ SciTegic02060916132D 26 31 0 0 0 0 999 V2000 -1.7865 -4.8297 0.0000 O 0 0 -1.7600 -3.6300 0.0000 C 0 0 -3.2400 -2.9200 0.0000 C 0 0 -3.2400 -1.4100 0.0000 C 0 0 -1.7300 -0.7300 0.0000 C 0 0 -1.7300 0.8100 0.0000 C 0 0 -3.0600 1.5800 0.0000 C 0 0 -3.0600 3.1300 0.0000 C 0 0 -1.7300 3.9000 0.0000 C 0 0 -1.7319 5.1000 0.0000 O 0 0 -0.3900 3.1300 0.0000 C 0 0 0.9300 3.9000 0.0000 C 0 0 0.9294 5.1000 0.0000 O 0 0 2.2700 3.1200 0.0000 C 0 0 2.2700 1.5800 0.0000 C 0 0 0.9300 0.8100 0.0000 C 0 0 1.9705 0.2122 0.0000 O 0 0 0.9400 -0.7900 0.0000 C 0 0 2.3100 -1.4300 0.0000 C 0 0 4.0100 -2.2100 0.0000 O 0 0 2.3100 -3.0500 0.0000 C 0 0 1.0300 -3.7900 0.0000 C 0 0 1.0354 -4.9900 0.0000 O 0 0 -0.3300 -3.0200 0.0000 C 0 0 -0.3300 -1.3700 0.0000 C 0 0 -0.3900 1.5800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 19 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 2 1 0 24 25 2 0 25 5 1 0 25 18 1 0 16 26 1 0 26 6 1 0 26 11 2 0 M END > Oc1ccc2c3ccc(O)c4C(=O)C=CC(O)(C5C6OC6C(=O)c1c25)c34 > 102694-32-6 > CCRIS > 1 > STEMPHYL3 > DAVIS,VM AND STACK,ME, MUTAGENICITY OF STEMPHYLTOXIN III, A METABOLITEOF ALTERNARIA ALTERNATA, APPL. ENVIRON. MICROBIOL. 57(1):180-182,1991 > 0 > 1 > 0 > 1 > 348.30567 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > COC(=O)N > 598-55-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 75.06659 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -3.9987 -6.0599 0.0000 C 0 0 -3.2822 -5.0973 0.0000 C 0 0 -1.7823 -5.1146 0.0000 C 0 0 -1.3024 -3.6934 0.0000 C 0 0 -0.1591 -3.3290 0.0000 C 0 0 -2.5059 -2.8197 0.0000 N 0 0 -3.7293 -3.6655 0.0000 N 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5225 3.0401 0.0000 N 0 0 -3.5737 3.6189 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 2 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 1 0 22 8 1 0 22 14 2 0 M END > Cc1cc(C)n(n1)c2nnc(NN)c3c4ccccc4[nH]c23 > 135561-93-2 > CCRIS > 0 > DF-100 > LOPEZ-DE CERAIN,A, GARCIA,E, GULLON,A, ALVAREZ,T, LOSA,MJ AND MONGE,A,EVALUATION OF THE MUTAGENICITY OF 1-HYDRAZINO-4-(3,5-DIMETHYL-1-PYRAZOLYL)PYRIDAZINO[4,5-B]INDOLE, ARZNEIM.-FORSCH. 44(3):310-312, 1994 > 0 > 0 > 0 > 0 > 293.3265 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 F 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 N 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Fc1cnc2ccc3cccnc3c2c1 > 191861-17-3 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 0 > 0 > 1 > 198.19578 > CV1 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 9.2053 -1.4795 0.0000 S 0 0 8.6154 -2.5245 0.0000 C 0 0 7.1146 -2.5384 0.0000 N 0 0 6.3513 -1.2462 0.0000 C 0 0 6.9413 -0.2013 0.0000 O 0 0 4.8506 -1.2602 0.0000 N 0 0 4.0872 0.0320 0.0000 C 0 0 4.6772 1.0770 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 9.3787 -3.8167 0.0000 C 0 0 10.8361 -3.9375 0.0000 N 0 0 11.1780 -5.3912 0.0000 C 0 0 12.5012 -6.1062 0.0000 C 0 0 12.5211 -7.6258 0.0000 C 0 0 11.2398 -8.3960 0.0000 C 0 0 9.9072 -7.6653 0.0000 C 0 0 9.8967 -6.1614 0.0000 C 0 0 8.7734 -5.1773 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 18 1 0 M END > SC(NC(=O)NC(S)c1nc2ccccc2s1)c3nc4ccccc4s3 > 64216-20-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 418.57926 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 C 0 0 1.0556 -3.5932 0.0000 Br 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 2 1 0 17 12 1 0 M END > Cc1c2ccccc2c(CBr)c3ccccc13 > 34331-95-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 285.17842 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Nc1cccc2cc3CCCCc3nc12 > 3198-41-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 198.26366 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 M END > COC(=O)C=C > 96-33-3 > VITIC > 0 > EUDRAGITS > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 86.08924 > TRAIN $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 5.6741 2.1833 0.0000 C 0 0 6.0398 1.0404 0.0000 C 0 0 7.2125 0.7860 0.0000 O 0 0 5.0302 -0.0701 0.0000 N 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 3.9021 2.5316 0.0000 O 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 5 1 0 20 21 2 0 21 9 1 0 21 16 1 0 M END > CC(=O)Nc1c(O)cc2c3ccccc3c4cccc1c24 > 192705-52-5 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 275.30131 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 19 2 3 19 2 1 0 16 20 1 0 20 6 1 0 20 21 2 0 21 9 1 0 21 13 1 0 M END > OC1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45 > 94339-56-7 > CCRIS > 1 > . > CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986 > 0 > 1 > 0 > 1 > 270.32455 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.0376 2.5780 0.0000 O 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 5.0302 -0.0701 0.0000 N 0 0 5.8374 0.8178 0.0000 O 0 0 5.3959 -1.2130 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc2c(c1)c3ccc(c4cccc2c34)N(=O)O > 115664-59-0 > CCRIS > 1 > . > CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989 > 0 > 1 > 0 > 0 > 265.26344 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 0.0058 3.0010 0.0000 N 0 0 -1.0307 3.6057 0.0000 O 0 0 1.0476 3.5966 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 2 1 0 15 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 M END > OC1C=Cc2cc3ccccc3c(c2C1O)N(=O)O > 97509-29-0 > CCRIS > 0 > . > FU,PP, VON TUNGELN,LS AND CHOU,MW, METABOLISM OF 9-NITROANTHRACENE BYRAT LIVER MICROSOMES: IDENTIFICATION AND MUTAGENICITY OF METABOLITES,CARCINOGENESIS 6(5):753-757, 1985 > 0 > 1 > 0 > 0 > 259.25731 > CV4 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 -3.9072 -2.7019 0.0000 O 0 0 -4.9494 -0.9039 0.0000 O 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -5.1799 5.2703 0.0000 S 0 0 -5.1879 4.0704 0.0000 O 0 0 -6.2154 5.8768 0.0000 O 0 0 -6.2230 4.6770 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 5 22 1 0 22 23 2 0 23 2 1 0 22 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 M END > Cc1ccc(N=Nc2c(O)c(cc3ccccc23)C(=O)O)c(c1)S(=O)(=O)O > 5858-81-1 > EPA1 > 0 > LITHOLRUB > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 386.37855 > CV1 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -8.8299 -0.9266 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -2.6016 7.4994 0.0000 N 0 0 -1.5618 8.0984 0.0000 C 0 0 -3.6400 8.1009 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 1 0 14 16 1 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 1 0 23 25 1 0 6 26 1 0 26 27 2 3 27 3 1 0 M END > CN=C1C=CC(=C(c2ccc(cc2)N(C)C)c3ccc(cc3)N(C)C)C=C1 > 1733-13-7 > CCRIS > 0 > . > AIDOO,A, GAO,N, NEFT,RE, SCHOL,HM, HASS,BS, MINOR,TY AND HEFLICH,RH,EVALUATION OF THE GENOTOXICITY OF GENTIAN VIOLET IN BACTERIAL AND MAMMALIAN CELLSYSTEMS, TERATOG., CARCINOG., MUTAGEN. 10(6):449-462 , 1990 > 0 > 0 > 0 > 0 > 357.49127 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 M END > CCCCN(COC(=O)C)N=O > 56986-36-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 174.19766 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 -5.0500 0.1200 0.0000 C 0 0 -5.0500 1.5500 0.0000 C 0 0 -3.8100 2.2500 0.0000 C 0 0 -2.5400 1.5500 0.0000 C 0 0 -2.5400 0.1200 0.0000 C 0 0 -3.8100 -0.5700 0.0000 C 0 0 -1.3900 -0.6000 0.0000 C 0 0 -1.4100 -2.1300 0.0000 C 0 0 -0.1000 -2.8900 0.0000 C 0 0 -0.1000 -4.4000 0.0000 C 0 0 1.2100 -5.1500 0.0000 C 0 0 2.5200 -4.3800 0.0000 C 0 0 2.5200 -2.8700 0.0000 C 0 0 1.2100 -2.1100 0.0000 C 0 0 1.1900 -0.5700 0.0000 C 0 0 2.4400 0.1200 0.0000 C 0 0 2.4400 1.5500 0.0000 C 0 0 3.7800 2.2900 0.0000 C 0 0 3.7800 3.8300 0.0000 C 0 0 2.4600 4.5900 0.0000 C 0 0 1.1900 3.7700 0.0000 C 0 0 1.1900 2.2500 0.0000 C 0 0 0.0000 1.5500 0.0000 C 0 0 0.0000 0.1200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 4 1 0 23 24 2 0 24 7 1 0 24 15 1 0 M END > C1CCC2=C(C1)c3cc4ccccc4c5cc6ccccc6c2c35 > 93285-74-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 306.39971 > CV3 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 P 0 0 5.4608 1.3502 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 Cl 0 0 7.8030 -1.5008 0.0000 C 0 0 9.1038 -2.2494 0.0000 C 0 0 9.1063 -3.4494 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 M END > NP(=O)(OCCC(=O)O)N(CCCl)CCCl > 22788-18-7 > CCRIS > 1 > CARBOXYPH > WINCKLER,K, OBE,G, MADLE,S AND NAU,H, MUTAGENIC ACTIVITIES OFCYCLOPHOSPHAMIDE (NSC-26271) AND ITS MAIN METABOLITES IN SALMONELLA TYPHIMURIUM,HUMAN PERIPHERAL LYMPHOCYTES AND CHINESE HAMSTER OVARY CELL S, MUTAT. RES.129(1):47-55, 1984 > 0 > 0 > 0 > 1 > 293.08476 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 Cl 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1821 -3.0099 0.0000 O 0 0 -3.8787 -3.7540 0.0000 S 0 0 -3.8720 -4.9539 0.0000 O 0 0 -2.8426 -3.1486 0.0000 O 0 0 -2.8362 -4.3484 0.0000 O 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 14 20 2 0 20 8 1 0 6 21 1 0 21 22 2 0 22 2 1 0 22 23 1 0 M END > Nc1c(O)cc(Cc2cc(Cl)c(N)c(OS(=O)(=O)O)c2)cc1Cl > 94887-71-5 > CCRIS > 0 > . > MANIS,MO AND BRASELTON,WE JR, STRUCTURE ELUCIDATION AND IN VITROREACTIVITY OF THE MAJOR METABOLITE OF 4,4'-METHYLENEBIS(2-CHLOROANILINE)(MBOCA)IN CANINE URINE, FUNDAM. APPL. TOXICOL. 4(6):1000-1008, 1 984 > 0 > 0 > 0 > 0 > 379.21578 > CV2 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1CSCCO1 > 15980-15-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 104.17071 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Cc1ccccc1N > 636-21-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 107.15306 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 O 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > O=C1c2ccccc2c3ccccc13 > 486-25-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 180.20202 > CV1 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -4.9594 2.6962 0.0000 C 0 0 -4.9594 1.2202 0.0000 C 0 0 -3.9360 0.1771 0.0000 C 0 0 -2.4600 0.1771 0.0000 C 0 0 -1.4170 1.2202 0.0000 C 0 0 0.0000 1.9483 0.0000 O 0 0 -1.4170 2.6962 0.0000 C 0 0 -2.4600 3.7589 0.0000 C 0 0 -3.9360 3.7589 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 1 0 9 1 1 0 M END > C1CCCC2OC2CC1 > 286-62-4 > CCRIS > 0 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 1 > 126.19616 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 6.3495 0.0668 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 3 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 3 1 0 22 9 1 0 M END > C1Cc2c(C=C1)ccc3nc4ccc5ccccc5c4cc23 > 106589-50-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 281.3505 > CV5 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 6.5159 3.9883 0.0000 C 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 7.5616 4.5766 0.0000 O 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1928 3.0040 0.0000 N 0 0 5.1911 4.2040 0.0000 N 0 0 -5.1950 -1.5032 0.0000 N 0 0 -5.1928 -3.0040 0.0000 N 0 0 -5.1911 -4.2040 0.0000 N 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 22 25 1 0 25 26 2 3 26 27 3 0 15 28 1 0 28 29 2 3 29 30 3 0 9 31 1 0 31 32 2 0 32 6 1 0 M END > CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1 > 110004-96-1 > CCRIS > 0 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 445.4572 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -2.3447 -3.1374 0.0000 C 0 0 -1.3074 -3.7406 0.0000 N 0 0 -1.3115 -4.9406 0.0000 C 0 0 -0.0048 -2.9950 0.0000 C 0 0 1.2926 -3.7495 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5030 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8934 -3.7569 0.0000 C 0 0 5.1961 -3.0132 0.0000 C 0 0 6.4915 -3.7695 0.0000 C 0 0 6.4843 -5.2694 0.0000 C 0 0 5.1817 -6.0132 0.0000 C 0 0 3.8862 -5.2570 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CN(C)CCN(Cc1ccccc1)c2ccccn2 > 154-69-8 > VITIC > 0 > TRIPELENN;TRIPELCIT;TRIPELHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 255.35804 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 5.3295 -0.7115 0.0000 C 0 0 4.2904 -0.1114 0.0000 C 0 0 2.9901 -0.8608 0.0000 C 0 0 2.9896 -2.0608 0.0000 Cl 0 0 1.6900 -0.1100 0.0000 C 0 0 1.6900 1.3200 0.0000 C 0 0 0.4300 2.0400 0.0000 C 0 0 0.4279 3.2400 0.0000 O 0 0 -0.8200 1.3200 0.0000 C 0 0 -2.0900 2.0400 0.0000 C 0 0 -3.3400 1.3200 0.0000 C 0 0 -3.3400 -0.1100 0.0000 C 0 0 -4.3672 0.5104 0.0000 C 0 0 -3.3080 -1.3096 0.0000 C 0 0 -2.0900 -0.8200 0.0000 O 0 0 -0.8200 -0.1100 0.0000 C 0 0 -0.8241 -1.3100 0.0000 O 0 0 0.4300 -0.8200 0.0000 C 0 0 0.4280 -2.0200 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 9 1 0 16 17 1 0 16 18 1 0 18 5 1 0 18 19 2 0 M END > CC=C(Cl)C1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O > 64356-85-0 > CCRIS > 1 > . > STADLER,M, ANKE,H AND STERNER,O, METABOLITES WITH NEMATICIDAL ANDANTIMICROBIAL ACTIVITIES FROM THE ASCOMYCETE LACHNUM PAPYRACEUM (KARST.) KARST.V. PRODUCTION, ISOLATION AND BIOLOGICAL ACTIVITIES OF BR OMINE-CONTAININGMYCORRHIZIN AND LACHNUMON DERIVATIVES AND FOUR ADDITIONAL NEW BIOACTIVEMETABOLITES, J. ANTIBIOT. 48(2):149-153, 1995 > 0 > 0 > 0 > 0 > 282.7195 > CV2 $$$$ SciTegic02060916132D 33 35 0 0 0 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 N 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -5.2049 3.7560 0.0000 C 0 0 -5.2047 5.2560 0.0000 C 0 0 -6.5036 6.0062 0.0000 C 0 0 -7.8028 5.2564 0.0000 C 0 0 -7.8030 3.7564 0.0000 C 0 0 -6.5041 3.0062 0.0000 C 0 0 -9.1040 6.0044 0.0000 C 0 0 -9.1059 7.2044 0.0000 O 0 0 -10.4028 5.2523 0.0000 N 0 0 -11.7040 6.0002 0.0000 C 0 0 -13.0027 5.2482 0.0000 C 0 0 -14.3039 5.9961 0.0000 C 0 0 -15.6027 5.2440 0.0000 C 0 0 -16.6431 5.8421 0.0000 O 0 0 -15.6008 4.0440 0.0000 O 0 0 -11.7094 7.5011 0.0000 C 0 0 -12.7505 8.0979 0.0000 O 0 0 -10.6722 8.1045 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 2 0 15 4 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 25 31 1 0 31 32 2 0 31 33 1 0 M END > CN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O > 59-05-2 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 454.43927 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CCNc1ccccc1 > 103-69-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 121.17964 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 S 0 0 -2.6109 -7.4996 0.0000 C 0 0 -1.3118 -8.2497 0.0000 C 0 0 -1.3119 -9.7497 0.0000 C 0 0 -2.6109 -10.4997 0.0000 C 0 0 -3.9100 -9.7497 0.0000 C 0 0 -3.9099 -8.2497 0.0000 C 0 0 -4.9492 -7.6497 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 M END > Nc1ccccc1SCCSc2ccccc2N > 52411-33-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 276.42024 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 O 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > ONC(=O)c1ccccc1O > 89-73-6 > EPA3 > 1 > SALHYXATE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 153.13538 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1c(O)cccc1N(=O)O > 603-85-0 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985 > 0 > 0 > 0 > 0 > 156.13932 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 N 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 8 18 1 0 18 19 2 0 19 5 1 0 M END > CC(C)(C)c1ccc(C=Cc2ccc(N)cc2)cc1 > 74518-99-3 > CCRIS > 0 > . > LUDOLPH,B KLEIN,M ERDINGER,L AND BOCHE,G, THE EFFECTS OF 4'-ALKYLSUBSTITUENTS ON THE MUTAGENIC ACTIVITY OF 4-AMINO- AND 4-NITROSTILBENES INSALMONELLA TYPHIMURIUM, MUTAT. RES. 491(1-2):195-209, 2001 > 0 > 0 > 0 > 1 > 251.36604 > CV3 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 O 0 0 4.1649 -2.1026 0.0000 O 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 O 0 0 4.9351 2.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 M END > OC(=O)CC(C(CC(=O)O)C(=O)O)C(=O)O > 1703-58-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 234.1602 > CV1 $$$$ SciTegic02060916132D 12 14 0 0 0 0 999 V2000 0.8944 2.4276 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 1 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > C1Cc2cccc3cccc1c23 > 83-32-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 154.2078 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 -3.5849 8.1344 0.0000 C 0 0 -2.5508 7.5255 0.0000 N 0 0 -1.5067 8.1169 0.0000 C 0 0 -2.5627 6.0247 0.0000 C 0 0 -1.2694 5.2632 0.0000 C 0 0 -1.2813 3.7624 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 2.6098 -3.0009 0.0000 N 0 0 3.9150 -3.7418 0.0000 C 0 0 3.9270 -5.2425 0.0000 C 0 0 4.9706 -5.8349 0.0000 O 0 0 1.3174 -3.7640 0.0000 C 0 0 1.3310 -5.2648 0.0000 C 0 0 0.2977 -5.8748 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 17 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 25 29 1 0 29 30 1 0 30 31 1 0 M END > CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)N(=O)O)N(CCO)CCO > 107210-40-2 > CCRIS > 1 > . > FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND P LASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989 > 0 > 1 > 0 > 0 > 429.51263 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 M END > CCCCOc1ccc(cc1)N=O > 7696-62-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 179.21572 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 0.0000 3.0008 0.0000 S 0 0 1.0388 3.6015 0.0000 O 0 0 -1.0394 3.6005 0.0000 O 0 0 -0.0006 4.2008 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > Cc1cc(c(N)cc1Cl)S(=O)(=O)O > 88-51-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 221.66132 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 5 1 0 M END > COC(=O)C1=CCCN(C)C1 > 63-75-2 > EPA1 > 1 > ARECOLINE;ARECOLHBR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 155.19431 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 M END > CNC(=O)ON > 27108-42-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 90.08124 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > OC(=O)C=C > 79-10-7 > VITIC > 0 > ACRYLATE;FERACRYL;HIVISW105;SUMIKAGEL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 72.06265 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > OC(=O)CC(=O)O > 141-82-2 > VITIC > 0 > DR9803837;JM-40;MALONATCA;MALONATE;NSC146067 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 104.06146 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 M END > CCCCC=O > 110-62-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 86.1323 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > O=Nc1ccccc1c2ccccc2 > 21711-71-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 183.20596 > CV2 $$$$ SciTegic02060916132D 32 36 0 0 0 0 999 V2000 9.2562 -0.5823 0.0000 C 0 0 8.5716 0.4033 0.0000 N 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 N 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 F 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 9.2114 1.7609 0.0000 C 0 0 10.7060 1.8887 0.0000 N 0 0 11.3427 3.2468 0.0000 C 0 0 10.4848 4.4773 0.0000 C 0 0 8.9903 4.3496 0.0000 C 0 0 8.3040 5.3340 0.0000 O 0 0 8.3536 2.9915 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 2 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 26 1 0 M END > CN(C1CCN(CC1)c2nc3ccccc3n2Cc4ccc(F)cc4)c5nccc(O)n5 > 108612-45-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 432.4933 > CV1 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.4969 2.2508 0.0000 C 0 0 5.4568 2.8494 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CSC(C)(C)C(=O)NC(CS)C(=O)O > 74407-29-7 > CCRIS > 0 > SA-679 > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985 > 0 > 0 > 0 > 0 > 237.3396 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 N 0 0 -6.2395 3.5946 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 3 14 8 1 0 M END > CN1=CC=C(C=C1)C2=CC=N(C)C=C2 > 4685-14-7 > EPA1 > 0 > PARAQUAT;PARAQUDCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 188.26884 > CV4 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 5.2000 2.7000 0.0000 O 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 -0.4500 0.0000 O 0 0 7.7999 1.5000 0.0000 C 0 0 7.7999 2.7000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 -0.4500 0.0000 O 0 0 10.3999 1.5000 0.0000 C 0 0 11.4393 0.9003 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 M END > OC(CN=N#N)C(O)C(O)C(O)C=O > 66927-03-5 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 205.16864 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 7 2 0 15 10 1 0 M END > CCCCCNc1snc2ccccc12 > 149862-56-6 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 220.33384 > CV2 $$$$ SciTegic02060916132D 28 27 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 O 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 O 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 O 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.2392 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC > 105-74-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 398.61963 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 -1.0388 -3.6015 0.0000 O 0 0 1.0394 -3.6005 0.0000 O 0 0 0.0006 -4.2008 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc(cc1S(=O)(=O)O)N(=O)O > 1325-37-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 219.21506 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > ON(=O)c1cccc(c1)S(=O)(=O)O > 98-47-5 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 205.18848 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > COc1ccc(O)c(c1)C(C)(C)C > 121-00-6 > EPA1 > 0 > BHA-3 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.24354 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 4.6738 1.0851 0.0000 Cl 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc2C(=O)N(CCl)C(=O)c2c1 > 54455-37-7 > CCRIS > 1 > . > AZUMA,S, KISHINO,S, KATAYAMA,S, AKAHORI,Y AND MATSUSHITA,H,MUTAGENICITY OF 12 HPLC LABELING REAGENTS FOR ANALYZING CARBOXYL COMPOUNDS,KANKYO KAGAKU 7(2):249-255, 1997 > 0 > 1 > 0 > 0 > 242.61587 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -0.2414 -2.0691 0.0000 C 0 0 -2.3479 -2.0756 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8911 -1.5017 0.0000 C 0 0 3.8894 -2.7017 0.0000 O 0 0 4.9314 -0.9035 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -0.2414 2.0691 0.0000 C 0 0 -2.3479 2.0756 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 2 1 0 17 18 1 0 17 19 1 0 M END > CC1CC(C)(C)c2cc(C(=O)C)c(C)cc2C1(C)C > 21145-77-7 > CCRIS > 0 > . > API,AM AND SAN,RHC, GENOTOXICITY TESTS WITH6-ACETYL-1,1,2,4,4,7-HEXAMETHYLTETRALINE AND1,3,4,6,7,8-HEXAHYDRO-4,6,6,7,8,8-HEXAMETHYLCYCLOPENTA-GAMMA-2-BENZOPYRAN,MUTAT. RES. 446(1):67-81, 1999 > 1 > 0 > 0 > 0 > TRAIN > 258.39843 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.6058 -1.9465 0.0000 O 0 0 -5.2274 -0.8077 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 15 17 1 0 17 5 1 0 17 18 2 0 18 8 1 0 18 12 1 0 M END > OCc1cc2ccc3cccc4ccc(c1)c2c34 > 24471-48-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 232.27657 > CV2 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc(cc1)c2ccccc2 > 145142-70-7 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 327.37434 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3371 1.3372 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 5 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 0 19 21 1 0 21 22 3 0 M END > CC12CCC3C(CCC4=C3CCC(=O)C4)C1CCC2(O)C#C > 68-23-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 298.41924 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6380 -2.1004 0.0000 N 0 0 2.5988 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 0.0000 -4.2008 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 3 0 M END > N#Cc1ccccc1C#N > 91-15-6 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 128.13076 > CV2 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 N 0 0 -2.3421 3.1476 0.0000 O 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -1.3071 9.4503 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 1.2933 8.2481 0.0000 N 0 0 2.5920 7.4959 0.0000 C 0 0 3.6324 8.0938 0.0000 O 0 0 2.5899 6.2959 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 7 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 2 0 25 15 1 0 M END > CC(=O)Nc1cc(ccc1C)N=N(O)c2ccc(C)c(NC(=O)C)c2 > 142783-37-7 > CCRIS > 0 > . > SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINIT ROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991 > 0 > 1 > 0 > 0 > 342.39228 > CV4 $$$$ SciTegic02060916132D 43 47 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.2368 -5.1800 0.0000 C 0 0 -5.6857 -4.7918 0.0000 N 0 0 -5.2974 -3.3429 0.0000 C 0 0 -6.9811 -5.5374 0.0000 C 0 0 -8.2796 -4.7848 0.0000 C 0 0 -8.2803 -3.2848 0.0000 C 0 0 -9.5796 -2.5353 0.0000 C 0 0 -10.8784 -3.2858 0.0000 C 0 0 -10.8778 -4.7858 0.0000 C 0 0 -9.5785 -5.5353 0.0000 C 0 0 -6.9827 -7.0382 0.0000 C 0 0 -5.6859 -7.7923 0.0000 C 0 0 -5.6905 -9.2923 0.0000 C 0 0 -6.9919 -10.0383 0.0000 C 0 0 -8.2886 -9.2843 0.0000 C 0 0 -8.2840 -7.7843 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 2.6051 -5.9945 0.0000 N 0 0 3.6425 -5.3913 0.0000 O 0 0 2.6091 -7.1945 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 17 1 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 21 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 13 34 1 0 34 7 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 39 41 1 0 41 42 2 0 41 43 1 0 M END > CC(C)OC(=O)C1=C(C)N=C(N)C(=C(O)OC2CN(C2)C(c3ccccc3)c4ccccc4)C1c5cccc(c5)N(=O)O > 123524-52-7 > CCRIS > 0 > . > HIRANO,K, HAGIWARA,T, UCHIDA,T AND KAWAGUCHI,A, GENOTOXICITY TEST ONAZELNIDIPINE, YAKURI TO CHIRYO 25(SUPPL. 5):1101-1111, 1997 > 0 > 1 > 0 > 0 > 584.66214 > CV4 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 10.7878 1.3379 0.0000 C 0 0 10.9127 -0.1568 0.0000 C 0 0 9.5297 -0.7375 0.0000 N 0 0 8.5718 0.4002 0.0000 C 0 0 9.3276 1.6811 0.0000 N 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.7580 -2.9756 0.0000 N 0 0 -5.2259 -3.2843 0.0000 C 0 0 -5.9730 -1.9836 0.0000 C 0 0 -4.9669 -0.8711 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 1 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 12 1 0 17 21 1 0 21 22 2 3 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 M END > C1CN=C(N1)c2ccc(cc2)c3cc4ccc(cc4[nH]3)C5=NCCN5 > 64431-93-2 > EPA1 > 0 > DIPI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 329.39836 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.3914 -0.5742 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -3.0612 3.3275 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 4 1 0 14 15 2 0 15 7 1 0 15 10 1 0 5 16 1 0 16 17 1 0 16 18 1 0 18 2 1 0 M END > CC1CC2C(Cc3c[nH]c4cccc2c34)N(C)C1 > 569-26-6 > CCRIS > 1 > . > GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992 > 0 > 0 > 0 > 0 > 240.3434 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 M END > CCCCCCOC(=O)C=C > 2499-95-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 156.22214 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CN(C)N=Nc1ccc(cc1)C(=O)O > 70055-49-1 > EPA1 > 0 > CB-10-277;DM-COOK > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 193.20254 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 Cl 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 Cl 0 0 3.6377 -2.1009 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > ClC(Cl)(Cl)c1ccccc1 > 98-07-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 195.4736 $$$$ SciTegic02060916132D 42 41 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 N 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 C 0 0 40.2997 0.7500 0.0000 C 0 0 41.5997 0.0000 0.0000 C 0 0 42.8997 0.7500 0.0000 C 0 0 44.1997 0.0000 0.0000 C 0 0 45.4997 0.7500 0.0000 C 0 0 46.7996 0.0000 0.0000 C 0 0 48.0996 0.7500 0.0000 C 0 0 49.3996 0.0000 0.0000 C 0 0 50.6996 0.7500 0.0000 C 0 0 51.7390 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 3 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 M END > CCCCCCCCCCCCCCCCCCNC(=O)CCCCCCCCCCCC=CCCCCCCCC > 10094-45-8 > CCRIS > 0 > . > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 590.06136 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -2.3427 -5.8000 0.0000 C 0 0 -1.3008 -6.3954 0.0000 C 0 0 -1.3259 -7.5951 0.0000 C 0 0 0.1991 -6.3834 0.0000 O 0 0 -0.5605 -5.1818 0.0000 C 0 0 -0.5694 -3.6810 0.0000 C 0 0 0.7255 -2.9221 0.0000 O 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 5.6440 -1.2674 0.0000 O 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 15 1 0 15 9 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 8 1 0 21 17 2 0 M END > CC1(C)OC1COc2c3OC(=O)C=Cc3cc4ccoc24 > 2880-49-1 > CCRIS > 0 > DR0008902 > UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984 > 0 > 0 > 0 > 1 > 286.27936 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 M END > CCC(CC)N(=O)O > 551-88-2 > CCRIS > 0 > . > CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSA Y, MUTAT. RES.261(3):197-207, 1991 > 0 > 0 > 0 > 0 > 119.16222 > CV1 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.2926 4.6080 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 M END > CCCC(=O)N=C1SN(C(=O)CCC)c2ccc(cc12)N(=O)O > 106532-63-2 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 337.39406 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 3 0 M END > Cc1ccc(cc1)C#N > 104-85-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 117.14788 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -2.8773 -3.1970 0.0000 O 0 0 -3.5565 -2.2077 0.0000 N 0 0 -4.7528 -2.3016 0.0000 O 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 3.8511 -2.1286 0.0000 N 0 0 5.0506 -2.0917 0.0000 O 0 0 3.2837 -3.1860 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 14 1 0 13 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2ccc3ccc(c4c5ccccc5c1c2c34)N(=O)O > 120812-49-9 > CCRIS > 0 > . > FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989 > 0 > 1 > 0 > 0 > 346.33615 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 O 0 0 -4.9153 0.7255 0.0000 C 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.6421 1.4091 0.0000 C 0 0 -6.9008 2.7132 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 8 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 6 1 0 M END > COc1nsc2cc(OCC3CO3)ccc12 > 148193-35-5 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 1 > 237.27494 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -1.5627 3.6028 0.0000 O 0 0 -2.6009 3.0010 0.0000 C 0 0 -3.6410 3.5995 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -4.9360 1.3500 0.0000 Cl 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 Cl 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 Br 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Br 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 13 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 4 1 0 24 11 2 0 M END > OC(=O)c1c(Cl)c(Cl)c(Cl)c2Oc3c(Br)c(O)c(Br)cc3C(=O)c12 > 21811-73-4 > CCRIS > 0 > . > AOKI,H OGAWA,Y YUKAWA,C NAKAMURA,M AND NAKAZAWA,H, LACK OFMUTAGENICITY OF A RED FOOD COLOUR IMPURITY(1-CARBOXYL-5,7-DIBROMO-6-HYDROXY-2,3,4-TRICHLOROXANTHONE) IN PHLOXINE B, FOODADD. CONTAM. 19(4):350 -356, 2003 > 0 > 1 > 0 > 0 > 517.33761 > CV2 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 5.1969 -1.5008 0.0000 N 0 0 4.1568 -2.0994 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 N 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > CCCCN(N=O)C(=N)NN(=O)O > 13010-08-7 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 191.18841 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 M END > CCCON=O > 543-67-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 89.09317 > CV2 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 6.2387 -0.9161 0.0000 C 0 0 5.1972 -1.5121 0.0000 N 0 0 5.1931 -2.7121 0.0000 C 0 0 3.8999 -0.7576 0.0000 S 0 0 3.9040 0.4424 0.0000 O 0 0 4.9411 -0.1611 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 S 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 F 0 0 3.8916 -4.9570 0.0000 Cl 0 0 4.9316 -4.3586 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1 > 1085-98-9 > EPA1 > 0 > DICHLOFLU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 333.23024 > CV1 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.9095 2.9665 0.0000 C 0 0 -2.1975 4.3411 0.0000 C 0 0 -2.9473 5.6403 0.0000 C 0 0 -4.4473 5.6404 0.0000 C 0 0 -5.2819 4.3363 0.0000 C 0 0 -6.7736 4.1795 0.0000 C 0 0 -7.3837 2.8092 0.0000 C 0 0 -6.5020 1.5956 0.0000 C 0 0 -5.0114 1.7529 0.0000 C 0 0 -4.4013 3.1233 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 10 1 0 20 21 2 0 21 12 1 0 21 16 1 0 7 22 1 0 22 2 1 0 22 23 1 0 M END > OC1C2OC2C3=C(C=CC4C3c5cccc6cccc4c56)C1O > 151378-33-5 > CCRIS > 1 > . > MARSHALL,MV, HE,ZM, WEYAND,EH, RICE,JE AND LAVOIE,EJ, MUTAGENICACTIVITY OF THE 4,5- AND 9,10-DIHYDRODIOLS OF BENZO[J]FLUORANTHENE AND THEIRSYN- AND ANTI-DIHYDRODIOL EPOXIDES IN SALMONELLA TYPHIMURIUM, ENVIRON. MOL.MUTAGEN. 22(1):34-45, 1993 > 0 > 0 > 0 > 1 > 304.33924 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Cl 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 7 1 0 13 14 2 0 14 2 1 0 14 15 1 0 M END > Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl > 117-08-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 285.8958 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -3.2691 1.9709 0.0000 C 0 0 -3.8948 0.6257 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 -1.7832 1.7988 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 6 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 1 1 0 M END > C1Cc2ccc3ccc4ccccc4c3c2C1 > 7258-52-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 218.29306 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 3 0 M END > NCCC#N > 151-18-8 > EPA1 > 0 > AMINOPRON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 70.09314 > CV5 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.5030 2.7388 0.0000 Cl 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 2 1 0 14 6 2 0 M END > Clc1cccc2oc3ccccc3c12 > 84761-86-4 > CCRIS > 0 > . > MATSUMOTO,M, ANDO,M AND OHTA,Y, MUTAGENICITY OFMONOCHLORODIBENZOFURANS DETECTED IN THE ENVIRONMENT, TOXICOL. LETT. 40(1):21-28,1988 > 0 > 0 > 0 > 0 > 202.63638 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 3.2968 3.7367 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > CC1C=Cc2c1ccc3c2ccc4ccccc34 > 3353-08-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 230.30376 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCCCC > 109-66-0 > VITIC > 0 > PENTANE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 72.14878 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Cc1cccc(O)c1 > 108-39-4 > VITIC > 0 > CRESOL-M > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 108.13782 > TRAIN $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > CCCC(=O)OCc1ccccc1N(=O)O > 119979-38-3 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 0 > 0 > 0 > 225.2411 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Br 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > BrCc1ccccc1 > 100-39-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 171.03448 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 6.5000 -0.4500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 7.7999 1.5000 0.0000 C 0 0 8.8394 0.9003 0.0000 O 0 0 7.7999 2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 3 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > NC(CCN=N#N)C(=O)O > 120042-14-0 > CCRIS > 1 > . > MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989 > 0 > 0 > 0 > 0 > 144.13191 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 -4.6560 0.8780 0.0000 C 0 0 -3.6217 1.4865 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.3243 5.8754 0.0000 Cl 0 0 0.3042 3.7615 0.0000 C 0 0 0.3083 5.2623 0.0000 C 0 0 1.3487 5.8601 0.0000 Cl 0 0 4.0872 0.0382 0.0000 N 0 0 4.6738 1.0851 0.0000 O 0 0 4.7008 -0.9930 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 8 19 1 0 19 20 2 0 19 21 1 0 M END > COc1ccc2oc(cc2c1N(CCCl)CCCl)N(=O)O > 109143-19-3 > CCRIS > 1 > . > CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUT AT. RES.280(1):9-15, 1992 > 0 > 1 > 0 > 0 > 335.18314 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 7.5257 -7.6666 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CC(C)CCOC(=O)C=Cc1ccccc1 > 7779-65-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 218.29152 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 F 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 F 0 0 3.6377 -2.1009 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > FC(F)(F)c1ccccc1Cl > 88-16-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.55486 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.6390 3.6012 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 M END > Cc1ccc(cc1)S(=O)(=O)NN > 1576-35-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 186.2315 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 F 0 0 3.6391 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > FC(F)C(F)(F)F > 354-33-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.02135 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 -1.0388 -3.6015 0.0000 O 0 0 1.0394 -3.6005 0.0000 O 0 0 0.0006 -4.2008 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 M END > Cc1ccccc1S(=O)(=O)N > 88-19-7 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 171.21686 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 S 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cnc(S)nc1O > 636-26-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 142.17893 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > ON(=O)c1ccc(Cl)c(c1)N(=O)O > 97-00-7 > VITIC > 1 > DINITROCH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 206.58378 > CV5 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 N 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 13 15 1 0 15 3 1 0 15 16 2 0 16 6 1 0 16 10 1 0 M END > c1cc2ccc3cncc4ccc(c1)c2c34 > 193-98-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 203.23866 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 Cl 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.9414 -0.8890 0.0000 Cl 0 0 -0.2457 -2.1212 0.0000 Cl 0 0 1.1470 -3.3397 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 3 1 0 9 10 1 0 9 11 1 0 2 12 1 0 M END > ClC(=C1C(=O)NC(=O)C1(Cl)Cl)Cl > 165606-93-9 > CCRIS > 1 > . > HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1 996 > 0 > 0 > 0 > 1 > 248.87894 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 N 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 2 0 16 17 1 0 17 4 1 0 17 18 2 0 18 1 1 0 M END > c1ccc2cc3c(ccc4cccnc34)cc2c1 > 84-56-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 229.27593 > CV5 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 C 0 0 1.5649 -2.1026 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 9.0999 1.9500 0.0000 Cl 0 0 7.7999 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 12 16 1 0 M END > CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl > 2303-17-5 > EPA1 > 1 > TRIALLATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 304.66414 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(N)c(C)c1 > 95-68-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 121.17964 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 5.2000 -1.2000 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 M END > CN(CC(O)CO)N=O > NOCAS_M243 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 134.1338 > CV5 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 F 0 0 -2.5984 -2.7004 0.0000 F 0 0 -3.6377 -2.1009 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 9 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > CC(C)(C)NCC(O)c1cc(Cl)c(N)c(c1)C(F)(F)F > 56341-08-3 > CCRIS > 0 > MABUTEROL;MABUTEHCL > AMEMIYA,K, ASANO,T, ARIKA,T, NAKAMURA,M AND KUDOH,M, SPECIALTOXICOLOGY-PHYSICAL DEPENDENCE POTENTIAL, ANTIGENICITY AND MUTAGENICITY - OFMABUTEROL, ARZNEIM.-FORSCH. 34(11A):1685-1686, 1984 > 0 > 0 > 0 > 0 > 310.74302 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 2 1 0 10 11 2 0 7 12 1 0 M END > ClC1=C(Cl)C(=O)C(=C(Cl)C1=O)Cl > 118-75-2 > VITIC > 1 > CHLORANIL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 245.875 > CV2 $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 5.4611 2.8514 0.0000 C 0 0 6.5000 2.2507 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.1985 -1.5008 0.0000 O 0 0 3.8985 -2.2508 0.0000 C 0 0 2.8597 -1.6502 0.0000 O 0 0 3.8971 -3.7516 0.0000 C 0 0 2.8577 -4.3513 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 5.1732 1.5119 0.0000 C 0 0 3.8747 0.7593 0.0000 O 0 0 2.5732 1.5066 0.0000 C 0 0 2.5708 2.7066 0.0000 O 0 0 1.2748 0.7539 0.0000 C 0 0 0.2341 1.3515 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 3 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 M END > CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C > 15625-89-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 296.3157 > CV2 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -2.3700 2.0300 0.0000 C 0 0 -2.3700 0.8300 0.0000 C 0 0 -3.7200 1.6000 0.0000 C 0 0 -5.0500 0.8300 0.0000 C 0 0 -5.0500 -0.6900 0.0000 C 0 0 -3.7200 -1.4500 0.0000 C 0 0 -2.6678 -2.0270 0.0000 C 0 0 -2.3700 -0.6900 0.0000 C 0 0 -1.0200 -1.4500 0.0000 C 0 0 0.3100 -0.6900 0.0000 C 0 0 0.3100 0.8300 0.0000 C 0 0 1.6600 1.6000 0.0000 C 0 0 1.6600 3.1200 0.0000 C 0 0 1.0379 2.0939 0.0000 O 0 0 0.3100 3.8900 0.0000 C 0 0 -1.0200 3.1200 0.0000 C 0 0 -1.0200 1.6000 0.0000 C 0 0 2.9500 2.2900 0.0000 C 0 0 4.3600 2.8200 0.0000 C 0 0 4.2300 1.3400 0.0000 O 0 0 1.9100 0.5700 0.0000 C 0 0 -5.0222 -2.1531 0.0000 C 0 0 -6.0598 -1.5503 0.0000 O 0 0 -5.0259 -3.3531 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 17 11 1 0 13 18 1 0 18 19 1 0 19 20 1 0 20 18 1 0 18 21 1 0 21 11 1 0 6 22 1 0 22 23 2 0 22 24 1 0 M END > CC12CCCC(C)(C1CCC34CC(O)(CCC23)C5(CO5)C4)C(=O)O > 114488-79-8 > CCRIS > 0 > . > PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985 > 0 > 1 > 0 > 1 > 334.44979 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -5.4769 2.4941 0.0000 O 0 0 -4.4400 1.8900 0.0000 C 0 0 -3.1700 2.6100 0.0000 C 0 0 -1.9000 1.8700 0.0000 C 0 0 -1.9000 0.3800 0.0000 C 0 0 -3.1700 -0.3400 0.0000 C 0 0 -3.1700 -1.8100 0.0000 C 0 0 -1.9000 -2.5400 0.0000 C 0 0 -0.6300 -1.8300 0.0000 C 0 0 1.9000 -1.8300 0.0000 C 0 0 3.1700 -2.5400 0.0000 C 0 0 4.4400 -1.8300 0.0000 C 0 0 4.4400 -0.3800 0.0000 C 0 0 3.1700 0.3300 0.0000 C 0 0 3.1700 1.7800 0.0000 C 0 0 1.9000 2.5000 0.0000 C 0 0 0.6300 1.7800 0.0000 C 0 0 0.6300 0.3300 0.0000 C 0 0 -0.6300 -0.3800 0.0000 C 0 0 1.9000 -0.3800 0.0000 C 0 0 -4.4400 0.4200 0.0000 C 0 0 -5.4839 -0.1718 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 5 1 0 19 9 2 0 18 20 2 0 20 10 1 0 20 14 1 0 6 21 1 0 21 2 1 0 21 22 1 0 M END > OC1C=Cc2c(ccc3c4cccc5cccc(c23)c45)C1O > NOCAS_M25 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 286.32396 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.5159 3.8000 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 -1.2800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 2.5200 -0.3300 0.0000 N 0 0 2.5159 -1.5300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 7.3911 2.4739 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 4 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 2 1 0 20 14 1 0 M END > CC1C2C(=Nc3ccccc23)N(C)c4ccc(C)cc14 > 125157-96-2 > CCRIS > 1 > . > RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994 > 0 > 0 > 0 > 0 > 262.34891 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > OC(=O)C=Cc1ccc(Cl)cc1 > 1615-02-7 > CCRIS > 0 > . > EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991 > 0 > 0 > 0 > 0 > 182.60368 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > CCc1ccc(cc1)N(=O)O > 100-12-9 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 153.17844 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > NC(=O)CCCCC(=O)N > 628-94-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 144.17168 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.1105 -4.4061 0.0000 O 0 0 -2.1451 -3.7981 0.0000 N 0 0 -3.1887 -4.3905 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8477 2.9320 0.0000 N 0 0 -0.8544 4.1320 0.0000 O 0 0 -1.8838 2.3266 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1cccc2c1ccc3cccc(c23)N(=O)O > 159092-66-7 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25608 > CV1 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.6510 -8.0981 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > CCCCOC(=O)c1ccccc1C(=O)OCCCC > 84-74-2 > VITIC > 0 > BUPHTHALA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 278.34348 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -5.0053 2.7722 0.0000 O 0 0 -5.0029 1.5722 0.0000 C 0 0 -6.0412 0.9705 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 6 1 0 16 11 1 0 M END > OC(=O)C1Cc2c(CN1)[nH]c3ccccc23 > 6052-68-2 > CCRIS > 0 > . > PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992 > 0 > 0 > 0 > 0 > 216.23588 > CV1 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 -1.3048 -9.4580 0.0000 C 0 0 -1.3044 -8.2580 0.0000 C 0 0 -2.3436 -7.6580 0.0000 C 0 0 -0.0049 -7.5072 0.0000 C 0 0 -0.0044 -6.0064 0.0000 C 0 0 1.2951 -5.2556 0.0000 N 0 0 1.2956 -3.7547 0.0000 C 0 0 0.2564 -3.1547 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1873 -7.5117 0.0000 N 0 0 6.4855 -8.2648 0.0000 C 0 0 7.5257 -7.6666 0.0000 O 0 0 6.4833 -9.7656 0.0000 C 0 0 7.5213 -10.3678 0.0000 N 0 0 -1.3026 -5.2533 0.0000 C 0 0 -1.3009 -4.0533 0.0000 O 0 0 -2.3429 -5.8515 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 5 26 1 0 26 27 2 0 26 28 1 0 M END > CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)O > 60254-83-3 > CCRIS > 0 > . > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 392.44941 > CV5 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 5 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M END > NC(CSC(=C(Cl)C(Cl)(Cl)Cl)Cl)C(=O)O > 115453-72-0 > CCRIS > 1 > . > VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FO RMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988 > 0 > 0 > 0 > 0 > 333.44734 > CV1 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4007 1.4818 0.0000 C 0 0 -11.6971 0.7273 0.0000 C 0 0 -11.6919 -0.7727 0.0000 C 0 0 -10.3903 -1.5182 0.0000 C 0 0 -9.0939 -0.7637 0.0000 C 0 0 -5.2060 2.9940 0.0000 C 0 0 -4.1689 3.5976 0.0000 O 0 0 -6.5082 3.7403 0.0000 C 0 0 -6.5161 5.2403 0.0000 C 0 0 -7.8190 5.9835 0.0000 C 0 0 -9.1141 5.2268 0.0000 C 0 0 -9.1063 3.7268 0.0000 C 0 0 -7.8034 2.9836 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 13 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > ON(=O)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 220168-55-8 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 1 > 0 > 0 > 394.37742 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 3 1 0 M END > COc1cccc(N)c1 > 536-90-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 123.15246 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 2 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > CCCNC(=O)C=Cc1oc(cc1)N(=O)O > 90147-31-2 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 226.22915 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5784 1.9482 0.0000 O 0 0 -2.6111 0.7486 0.0000 P 0 0 -3.8773 -0.0189 0.0000 O 0 0 -3.8824 -1.5198 0.0000 C 0 0 -5.1687 -2.2890 0.0000 C 0 0 -5.1455 -3.7888 0.0000 C 0 0 -3.8351 -4.5186 0.0000 C 0 0 -2.5478 -3.7486 0.0000 C 0 0 -2.5710 -2.2488 0.0000 C 0 0 -2.6111 -0.7486 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 2 1 0 M END > O=P1(Oc2ccccc2)OCc3ccccc3O1 > 4081-23-6 > CCRIS > 1 > . > MENTZSCHEL,A, SCHMUCK,G, DEKANT,W AND HENSCHLER,D, GENOTOXICITY OFNEUROTOXIC TRIARYL PHOSPHATES: IDENTIFICATION OF DNA ADDUCTS OF THE ULTIMATEMETABOLITES, SALIGENIN PHOSPHATES, CHEM. RES. TOXICOL. 6(3 ):294-301,1993 > 0 > 0 > 0 > 0 > 262.1978 > CV3 $$$$ SciTegic02060916132D 58 63 0 0 0 0 999 V2000 -7.8115 -0.4574 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -14.3054 5.9976 0.0000 N 0 0 -15.6054 5.2476 0.0000 N 0 0 -16.9054 5.9975 0.0000 C 0 0 -18.2192 5.2499 0.0000 C 0 0 -18.2234 4.0499 0.0000 O 0 0 -19.5152 5.9993 0.0000 C 0 0 -20.8121 5.2514 0.0000 C 0 0 -20.8128 4.0514 0.0000 O 0 0 -22.1080 6.0008 0.0000 C 0 0 -22.1072 7.4981 0.0000 C 0 0 -20.8103 8.2460 0.0000 C 0 0 -19.5143 7.4966 0.0000 C 0 0 -18.2175 8.2445 0.0000 C 0 0 -16.9032 7.4951 0.0000 C 0 0 -15.6030 8.2444 0.0000 S 0 0 -15.6012 9.4444 0.0000 O 0 0 -14.5645 7.6432 0.0000 O 0 0 -14.5630 8.8431 0.0000 O 0 0 -23.4065 8.2493 0.0000 S 0 0 -24.4465 7.6506 0.0000 O 0 0 -23.4054 9.4493 0.0000 O 0 0 -24.4451 8.8504 0.0000 O 0 0 -11.7051 5.9955 0.0000 C 0 0 -11.7030 7.1955 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 0 21 10 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 17 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 4 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 3 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 39 1 0 45 46 1 0 46 47 2 0 47 36 1 0 47 48 1 0 48 49 2 0 48 50 2 0 48 51 1 0 43 52 1 0 52 53 2 0 52 54 2 0 52 55 1 0 33 56 1 0 56 57 1 0 56 58 2 0 58 30 1 0 M END > Cc1cc(ccc1N=Nc2c(O)c3c(O)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(O)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4 > 2150-54-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 874.84744 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 M END > CN(C)c1ccc(cc1)N=O > 138-89-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 150.1778 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CN(C)N=Nc1ccc(Br)cc1 > 7239-21-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 228.0891 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.2391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > CC(=C)C(=O)OC(C)(C)C > 585-07-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 142.19556 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > CCc1ccccc1 > 100-41-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 106.165 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 3.6243 2.9682 0.0000 O 0 0 3.7308 4.4645 0.0000 C 0 0 5.0039 5.2543 0.0000 C 0 0 6.0620 4.6881 0.0000 O 0 0 2.3406 5.0280 0.0000 C 0 0 2.0517 6.1927 0.0000 O 0 0 1.3751 3.8801 0.0000 C 0 0 0.1776 3.9578 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 11 1 0 18 19 1 0 10 20 1 0 20 6 1 0 20 21 2 0 21 2 1 0 M END > Nc1nc(O)c2nc(O)n(C3OC(CO)C(O)C3O)c2n1 > 3868-31-3 > CCRIS > 0 > . > ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998 > 0 > 0 > 0 > 0 > 299.24012 > CV4 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 4.7360 -0.0077 0.0000 N 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 2 1 0 16 17 2 0 17 5 1 0 17 12 1 0 M END > Nc1ccc2c3ccccc3c4cccc1c24 > 2693-46-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 217.26524 > CV1 $$$$ SciTegic02060916132D 30 31 0 0 0 0 999 V2000 9.4781 -17.8683 0.0000 C 0 0 8.7782 -16.8936 0.0000 N 0 0 9.3953 -15.5255 0.0000 C 0 0 8.5214 -14.3085 0.0000 C 0 0 8.9899 -12.8836 0.0000 O 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 S 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5886 -6.0033 0.0000 N 0 0 1.2912 -5.2488 0.0000 S 0 0 0.2497 -5.8448 0.0000 O 0 0 0.2542 -4.6450 0.0000 O 0 0 1.2954 -4.0488 0.0000 C 0 0 6.5629 -12.8751 0.0000 C 0 0 7.0214 -14.3033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 12 24 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 6 29 2 0 29 30 1 0 30 4 2 0 M END > CNCc1oc(CSCCN=C(NCC(O)c2ccc(O)cc2)NS(=O)(=O)C)cc1 > NOCAS_M387 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 456.57942 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 0.0000 -4.2008 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 3 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1ccc(cc1C#N)N(=O)O > 17420-30-3 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEAL TH LAW, (SUPPL),1997 > 0 > 1 > 0 > 0 > 165.14938 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cccc(N)c1N > 2687-25-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 122.16769 > CV4 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 S 0 0 9.0999 0.7500 0.0000 P 0 0 9.0999 -0.4500 0.0000 S 0 0 10.3999 0.0000 0.0000 O 0 0 11.4393 0.5997 0.0000 C 0 0 9.0999 2.2507 0.0000 O 0 0 10.1388 2.8514 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 5.4649 2.8526 0.0000 O 0 0 7.8039 2.9994 0.0000 O 0 0 7.8069 4.5002 0.0000 C 0 0 8.8470 5.0987 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 7 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 M END > CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC > NOCAS_M514 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 330.35802 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Nc1cccc2cccnc12 > 578-66-5 > EPA1 > 1 > AMINOQUI8 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 144.17322 $$$$ SciTegic02060916132D 48 51 0 0 0 0 999 V2000 6.2391 -3.5940 0.0000 C 0 0 5.1998 -2.9940 0.0000 C 0 0 4.1608 -3.5944 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4990 5.2481 0.0000 N 0 0 -7.7984 5.9992 0.0000 C 0 0 -9.0967 5.2463 0.0000 C 0 0 -9.0952 4.0463 0.0000 O 0 0 -10.1369 5.8446 0.0000 C 0 0 -7.7986 7.5000 0.0000 C 0 0 -6.7593 8.0998 0.0000 O 0 0 -9.0980 8.2510 0.0000 N 0 0 -9.0983 9.7518 0.0000 C 0 0 -7.7978 10.4995 0.0000 C 0 0 -7.7950 11.9995 0.0000 C 0 0 -9.0926 12.7519 0.0000 C 0 0 -9.0904 13.9519 0.0000 C 0 0 -10.3931 12.0043 0.0000 C 0 0 -10.3959 10.5043 0.0000 C 0 0 -11.4362 9.9063 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 O 0 0 7.8003 -1.4887 0.0000 N 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0939 0.7637 0.0000 C 0 0 10.3903 1.5181 0.0000 C 0 0 11.6919 0.7726 0.0000 C 0 0 12.7291 1.3762 0.0000 C 0 0 11.6971 -0.7274 0.0000 C 0 0 10.4007 -1.4818 0.0000 C 0 0 10.4049 -2.6818 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 33 34 1 0 17 35 1 0 35 36 1 0 35 37 2 0 37 14 1 0 4 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 2 0 47 41 1 0 47 48 1 0 M END > CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(=O)C)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)C(=O)Nc4ccc(C)cc4C > 5102-83-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 685.59896 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 1.5000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 3 0 M END > N#CCCNCCC#N > 111-94-4 > EPA1 > 0 > IMINDIPRN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 123.15576 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 M END > CC(C)C=O > 78-84-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 72.10572 > TRAIN $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 12 2 1 0 M END > Nc1nc2cc(Cl)c(Cl)cc2s1 > 24072-75-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 219.09106 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > COc1ccc(C=C)cc1 > 637-69-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 134.1751 > CV4 $$$$ SciTegic02060916132D 36 39 0 0 0 0 999 V2000 9.7937 4.4817 0.0000 C 0 0 9.7992 3.2818 0.0000 C 0 0 8.5033 2.5246 0.0000 C 0 0 8.5099 1.3246 0.0000 O 0 0 7.1993 3.2675 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 2.3183 3.6431 0.0000 O 0 0 2.8229 5.0565 0.0000 C 0 0 4.0034 5.2718 0.0000 O 0 0 1.8519 6.2009 0.0000 C 0 0 2.2554 7.3310 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 5.4289 2.3060 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 1.8698 -2.3902 0.0000 Cl 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0418 2.7885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 3 28 29 1 0 29 23 1 0 29 30 1 0 29 31 1 0 31 19 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 9 1 0 35 18 1 0 35 36 1 0 M END > CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC12C > 66734-13-2 > CCRIS > 0 > . > WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SYNTHETICCORTICOSTEROID, ALCLOMETASONE DIPROPIONATE, IN BACTERIA, IYAKUHIN KENKYU18(1):8-11, 1987 > 0 > 0 > 0 > 1 > 521.04218 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1ccnc2ccccc12 > 611-35-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 163.60364 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 6.3711 -2.8886 0.0000 C 0 0 6.0065 -1.7453 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 N 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 7 1 0 19 11 2 0 8 20 1 0 20 3 1 0 20 21 2 0 M END > COC1=CC(=O)c2c(ncc3c4cnccc4[nH]c23)C1=O > 126983-60-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 279.25025 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Cl 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Br 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 3 1 0 M END > ClCC1=C(Br)C(=O)OC1 > 199536-84-0 > CCRIS > 1 > . > LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENT S,CHEM. RES. TOXICOL.10(12):1427-1436, 1997 > 0 > 1 > 0 > 1 > 211.44106 > CV1 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -2.5546 6.9627 0.0000 C 0 0 -1.9775 5.9106 0.0000 N 0 0 -2.7559 4.6283 0.0000 C 0 0 -2.0346 3.3131 0.0000 C 0 0 -0.5312 3.2789 0.0000 N 0 0 0.2434 4.5624 0.0000 C 0 0 -0.4779 5.8776 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 1.6490 1.9290 0.0000 N 0 0 2.5823 0.7000 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 0.8711 -1.3689 0.0000 O 0 0 -0.4667 -0.7156 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -4.4762 0.5077 0.0000 Cl 0 0 -2.2245 1.1978 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 8 1 0 23 17 1 0 M END > CN1CCN(CC1)C2=Nc3ccccc3Oc4ccc(Cl)cc24 > 27833-64-3 > EPA1 > 0 > LOXAPINE;LOXAPIHCL;LOXAPISUC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 327.80802 > CV2 $$$$ SciTegic02060916132D 46 52 0 0 0 0 999 V2000 0.0835 2.3533 0.0000 C 0 0 1.1126 2.9705 0.0000 O 0 0 2.4300 2.2400 0.0000 C 0 0 3.7700 3.0200 0.0000 C 0 0 5.0900 2.2400 0.0000 C 0 0 6.4200 3.0900 0.0000 C 0 0 7.8100 2.2900 0.0000 C 0 0 7.8100 0.7600 0.0000 N 0 0 8.8460 0.1545 0.0000 C 0 0 6.4800 0.0000 0.0000 C 0 0 6.2600 -2.4600 0.0000 C 0 0 4.3800 -2.4600 0.0000 C 0 0 3.6500 -3.6800 0.0000 C 0 0 2.2400 -3.6800 0.0000 C 0 0 1.5400 -2.4600 0.0000 C 0 0 -0.9300 -2.4600 0.0000 O 0 0 -2.4100 -2.4800 0.0000 C 0 0 -3.6000 -1.8900 0.0000 C 0 0 -4.7000 -2.5700 0.0000 C 0 0 -5.8100 -1.9300 0.0000 C 0 0 -5.8100 0.7900 0.0000 C 0 0 -6.9700 1.4400 0.0000 N 0 0 -8.0203 0.8596 0.0000 C 0 0 -6.9700 2.7500 0.0000 C 0 0 -5.8100 3.4100 0.0000 C 0 0 -4.6600 2.7500 0.0000 C 0 0 -3.5000 3.4100 0.0000 C 0 0 -2.3500 2.7500 0.0000 C 0 0 -1.0549 3.4770 0.0000 O 0 0 -1.0397 4.6769 0.0000 C 0 0 -2.3500 1.4400 0.0000 C 0 0 -1.0525 0.7133 0.0000 O 0 0 -0.0208 1.3261 0.0000 C 0 0 -3.5000 0.7900 0.0000 C 0 0 0.7600 -0.9300 0.0000 O 0 0 3.7900 0.0000 0.0000 C 0 0 2.4300 0.7000 0.0000 C 0 0 5.0900 0.7200 0.0000 C 0 0 -4.6600 1.4400 0.0000 C 0 0 -4.7000 -3.8800 0.0000 C 0 0 -3.5600 -4.5400 0.0000 C 0 0 -2.4300 -3.8400 0.0000 C 0 0 -1.0827 -4.5290 0.0000 O 0 0 -1.0213 -5.7274 0.0000 C 0 0 2.2500 -1.2500 0.0000 C 0 0 3.6800 -1.2700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 31 32 1 0 32 33 1 0 31 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 37 3 1 0 36 38 1 0 38 5 2 0 38 10 1 0 34 39 2 0 39 21 1 0 39 26 1 0 19 40 2 0 40 41 1 0 41 42 2 0 42 17 1 0 42 43 1 0 43 44 1 0 15 45 1 0 45 46 2 0 46 12 1 0 M END > COc1cc2CCN(C)C3Cc4ccc(Oc5cc(CC6N(C)CCc7cc(OC)c(OC)c(Oc(c1)c23)c67)ccc5OC)cc4 > 518-34-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 622.74987 > CV2 $$$$ SciTegic02060916132D 32 37 0 0 0 0 999 V2000 -7.2590 3.5870 0.0000 C 0 0 -6.2184 2.9893 0.0000 N 0 0 -4.9210 3.7422 0.0000 C 0 0 -3.6203 2.9951 0.0000 C 0 0 -3.6168 1.4950 0.0000 N 0 0 -4.9143 0.7422 0.0000 C 0 0 -6.2150 1.4893 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9141 1.2716 0.0000 C 0 0 6.4312 1.1821 0.0000 C 0 0 7.0849 -0.1724 0.0000 C 0 0 8.5214 -0.5806 0.0000 N 0 0 8.5734 -2.0823 0.0000 C 0 0 7.1884 -2.5843 0.0000 N 0 0 6.2568 -1.4172 0.0000 C 0 0 4.7549 -1.3378 0.0000 C 0 0 9.8169 -2.9225 0.0000 C 0 0 9.8238 -4.4175 0.0000 C 0 0 11.1268 -5.1607 0.0000 C 0 0 12.4219 -4.4040 0.0000 C 0 0 13.4642 -4.9986 0.0000 O 0 0 12.4141 -2.9040 0.0000 C 0 0 11.1111 -2.1608 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 2 0 16 8 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 20 1 0 24 25 2 0 25 17 1 0 22 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 M END > CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(O)cc6 > 23491-44-3 > EPA1 > 0 > HOE-258V;HOE-33258;PIBENZIMO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 424.49766 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -0.2446 3.5916 0.0000 O 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3229 3.6049 0.0000 O 0 0 -1.2799 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 5 1 0 16 11 1 0 M END > OS(=O)(=O)C1=CC(=O)C(=O)c2ccccc12 > 5908-27-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 238.21664 > CV1 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -4.9385 3.1513 0.0000 O 0 0 -3.9005 5.2525 0.0000 N 0 0 -5.2002 6.0029 0.0000 C 0 0 -5.3411 7.4834 0.0000 N 0 0 -6.8090 7.7923 0.0000 C 0 0 -7.5563 6.4917 0.0000 C 0 0 -6.5503 5.3790 0.0000 S 0 0 -9.0457 6.3289 0.0000 N 0 0 -9.5300 5.2310 0.0000 O 0 0 -9.7548 7.2970 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 15 1 0 18 20 1 0 20 21 2 0 20 22 1 0 M END > Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc2ncc(s2)N(=O)O > 92569-06-7 > CCRIS > 0 > BA-32641 > HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985 > 0 > 0 > 0 > 0 > 344.36678 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 2.6000 0.0000 0.0000 S 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > NC(=N)S(=O)O > 1758-73-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 108.11966 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -4.9506 0.8952 0.0000 O 0 0 -3.9141 2.6966 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 3 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1c(ccc2ccccc12)N(=O)O > 63017-87-8 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 0 > 0 > 0 > 189.21054 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CC(=O)ON(OCc1ccc(Br)cc1)C(=O)c2ccccc2 > 139259-97-5 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 364.19066 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 C 0 0 1.2990 -0.7500 0.0000 P 0 0 1.2709 -1.9497 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 P 0 0 1.0531 2.0753 0.0000 C 0 0 -1.0530 2.0754 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 P 0 0 -2.3238 -0.1256 0.0000 C 0 0 -1.2708 -1.9497 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 2 1 0 M END > CP1(C)NP(C)(C)NP(C)(C)N1 > 6607-30-3 > CCRIS > 0 > . > ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992 > 0 > 0 > 0 > 0 > 231.19614 > CV2 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > CC(C)CCOCC(=O)OCC=C > 67634-00-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 186.24812 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 2 1 0 11 12 1 0 M END > ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl > NOCAS_M498 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 290.82983 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -5.1962 7.5000 0.0000 C 0 0 -3.8971 8.2500 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 N 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 21 22 1 0 22 23 2 0 23 6 1 0 23 10 1 0 7 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C2OC2c3c(ccc4cc5ccc6ccccc6c5nc34)C1O > 93780-95-1 > CCRIS > 1 > . > WOOD,AW, CHANG,RL, LEVIN,W, KUMAR,S, SHIRAI,N, JERINA,DM, LEHR,RE ANDCONNEY,AH,BACTERIAL AND MAMMALIAN CELL MUTAGENICITY OF FOUR OPTICALLY ACTIVEBAY-REGION 3,4-DIOL-1,2-EPOXIDES AND OTHER DERIVATIVES OF THE NITROGENHETEROCYCLE DIBENZ[C,H]ACRIDINE, CANCER RES. 46(6):2760-2766, 1986 > 0 > 1 > 0 > 1 > 329.3487 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 0 M END > CC12CCC3C(CCc4cc(O)ccc34)C1CCC2O > 50-28-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 272.38196 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 C 0 0 -1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 10 15 2 0 15 5 1 0 M END > CC(C)Nc1nc(Cl)nc(NC(C)C)n1 > 139-40-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 229.70983 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 -0.4500 0.0000 S 0 0 7.7999 0.0000 0.0000 O 0 0 8.8394 0.5997 0.0000 C 0 0 6.5000 2.2507 0.0000 O 0 0 7.5388 2.8514 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 M END > CNC(=O)CSP(=S)(OC)OC > 60-51-5 > VITIC > 1 > DIMETHOAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 229.25744 > CV2 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 C 0 0 -5.2057 5.9989 0.0000 N 0 0 -6.2438 5.3971 0.0000 O 0 0 -6.5331 6.7597 0.0000 C 0 0 -7.5707 6.1571 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 C 0 0 -3.6410 -3.5995 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 10 1 0 26 16 2 0 M END > CCN(O)(CC)CCNc1ccc(CO)c2Sc3ccccc3C(=O)c12 > 54484-90-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 374.49703 > CV1 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.7652 3.7335 0.0000 C 0 0 -1.7594 2.5335 0.0000 O 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 1.8698 -2.3902 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 5 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 3 1 0 21 11 1 0 M END > COc1cc2C(=O)CCc2c3c(C)cc4ccccc4c13 > 30835-61-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 276.32913 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CCOc1ccccc1C(=O)N > 938-73-8 > VITIC > 0 > ETHENZAMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 165.18914 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -3.9101 2.6992 0.0000 O 0 0 -3.9106 1.4992 0.0000 S 0 0 -4.9503 0.9000 0.0000 O 0 0 -4.9495 2.0999 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 O 0 0 5.1929 -0.7441 0.0000 C 0 0 6.4925 -1.4881 0.0000 C 0 0 7.7947 -0.7179 0.0000 C 0 0 7.7878 0.7791 0.0000 C 0 0 9.0809 1.5334 0.0000 C 0 0 9.0740 3.0304 0.0000 C 0 0 7.7739 3.7732 0.0000 C 0 0 6.4808 3.0189 0.0000 C 0 0 6.4877 1.5218 0.0000 C 0 0 5.1946 0.7675 0.0000 C 0 0 10.3703 3.7868 0.0000 S 0 0 11.4127 3.1922 0.0000 O 0 0 10.3645 4.9868 0.0000 O 0 0 11.4065 4.3920 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 17 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 10 26 1 0 26 27 2 0 27 28 1 0 28 8 1 0 28 29 2 0 29 5 1 0 M END > OS(=O)(=O)c1ccc2cc(Oc3ccc4cc(ccc4c3)S(=O)(=O)O)ccc2c1 > 61551-82-4 > CCRIS > 0 > . > YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995 > 0 > 0 > 0 > 0 > 430.45095 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 S 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > CS(=O)c1ccc(Cl)cc1 > 934-73-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 174.64788 > CV4 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > CCCCCCCCC=CCCCCCCCCN > 99400-75-6 > EPA1 > 1 > DR0008755 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 267.49308 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > NCCCNCCCN > 56-18-8 > VITIC > 0 > NORSPERMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 131.21928 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > NCCNCCO > 111-41-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 104.15087 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.0178 -4.7292 0.0000 C 0 0 1.7978 -3.5496 0.0000 O 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0691 -2.9718 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 2.0701 0.1641 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 1.9175 2.2274 0.0000 O 0 0 0.6092 0.0290 0.0000 N 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 -0.1890 1.1690 0.0000 C 0 0 -0.7905 0.1306 0.0000 C 0 0 -0.7877 2.2089 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 5 1 0 12 13 2 0 9 14 1 0 14 15 1 0 14 16 1 0 M END > COC(=O)C12OC1(C)C(O)(NC2=O)C(C)C > NOCAS_M134 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 229.2298 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 S 0 0 3.9000 1.9500 0.0000 O 0 0 2.8608 1.3502 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 M END > CCOS(=O)(=O)OCC > 64-67-5 > EPA1 > 1 > DIETSULFA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 154.1848 > TRAIN $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 18 19 1 0 19 7 1 0 19 20 2 0 20 3 1 0 M END > COc1cc(O)c2C(=O)c3c(O)cc(C)cc3Cc2c1 > 3571-31-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 270.27995 > CV5 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -0.2950 1.6342 0.0000 C 0 0 0.7456 1.0365 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.2475 3.1071 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 6 1 0 16 10 1 0 7 17 1 0 17 3 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 3 1 0 20 21 1 0 20 22 1 0 22 23 3 0 M END > CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C > NOCAS_M488 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 312.44582 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.6212 1.4476 0.0000 C 0 0 -5.8711 2.7466 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 5 11 1 0 11 12 2 0 12 2 1 0 M END > Cc1ccc(OCC2CO2)cc1 > NOCAS_M133 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 164.20107 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2c3ccccc3cc(c2c1)N(=O)O > 159092-71-4 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25607 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 2 1 0 12 13 2 0 M END > CC1=CC(=O)c2ccccc2C1=O > 58-27-5 > EPA1 > 1 > MENADIONE;MENADIBSK > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 172.18002 > CV5 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 C 0 0 -7.7802 -3.0220 0.0000 C 0 0 -9.0758 -3.7796 0.0000 C 0 0 -9.0685 -5.2804 0.0000 C 0 0 -10.3641 -6.0379 0.0000 C 0 0 -10.3567 -7.5387 0.0000 C 0 0 -11.6523 -8.2963 0.0000 C 0 0 -11.6465 -9.4963 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 17 26 1 0 26 27 2 0 27 14 1 0 12 28 1 0 28 29 2 0 29 9 1 0 M END > CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1 > 101-67-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 393.64771 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(Cl)cc1N(=O)O > 89-59-8 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 173.59692 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -4.3805 4.1979 0.0000 C 0 0 -2.8805 4.2027 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 14 6 1 0 M END > O=C(C1CO1)c2ccc3OCOc3c2 > 59901-89-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 192.16812 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > CCCC(=O)OC1CCCCC1 > 1551-44-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 170.24872 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -4.8400 0.7676 0.0000 C 0 0 -3.6400 0.7700 0.0000 C 0 0 -2.8300 1.9500 0.0000 C 0 0 -1.4700 1.6100 0.0000 C 0 0 -0.2600 2.3800 0.0000 C 0 0 -0.2600 3.5800 0.0000 O 0 0 0.9500 1.6100 0.0000 C 0 0 2.0019 2.1875 0.0000 C 0 0 0.9500 0.0000 0.0000 C 0 0 2.2900 -0.6600 0.0000 C 0 0 2.8400 -1.8400 0.0000 C 0 0 2.0200 -3.2800 0.0000 C 0 0 0.5400 -3.4500 0.0000 C 0 0 -0.5300 -2.4400 0.0000 C 0 0 -1.6675 -2.8221 0.0000 C 0 0 -0.2600 -0.8300 0.0000 C 0 0 -1.4700 0.0000 0.0000 C 0 0 -2.8300 -0.4000 0.0000 C 0 0 -3.2297 -1.5315 0.0000 O 0 0 3.7900 0.1800 0.0000 C 0 0 3.4614 1.3341 0.0000 C 0 0 4.9646 -0.0656 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 9 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 2 1 0 18 19 2 0 11 20 1 0 20 10 1 0 20 21 1 0 20 22 1 0 M END > CC1Cc2c(O)c(C)c3C4C(CCC(=C)c3c2C1=O)C4(C)C > 71424-66-3 > CCRIS > 0 > JATROPHOA > ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987 > 0 > 0 > 0 > 0 > 296.40336 > CV4 $$$$ SciTegic02060916132D 51 56 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2722 -3.5199 0.0000 O 0 0 4.5730 -4.2685 0.0000 C 0 0 4.5783 -5.7685 0.0000 C 0 0 5.8799 -6.5140 0.0000 C 0 0 7.1763 -5.7595 0.0000 C 0 0 8.4802 -6.5027 0.0000 O 0 0 9.7763 -5.7460 0.0000 C 0 0 11.0805 -6.4869 0.0000 C 0 0 12.3744 -5.7279 0.0000 C 0 0 13.4177 -6.3207 0.0000 O 0 0 12.3640 -4.2280 0.0000 C 0 0 13.3990 -3.6208 0.0000 O 0 0 11.0598 -3.4870 0.0000 C 0 0 11.0515 -2.2870 0.0000 C 0 0 9.7660 -4.2460 0.0000 O 0 0 7.1711 -4.2595 0.0000 C 0 0 8.2083 -3.6559 0.0000 C 0 0 5.8695 -3.5140 0.0000 O 0 0 5.8820 -8.0148 0.0000 N 0 0 4.8440 -8.6169 0.0000 C 0 0 6.9222 -8.6130 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 13 1 0 11 22 1 0 22 23 1 0 22 24 1 0 24 8 1 0 10 25 1 0 25 26 1 0 25 27 1 0 6 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 1 0 39 41 2 0 41 34 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 31 2 0 44 45 1 0 45 46 2 0 46 28 1 0 46 47 1 0 47 3 1 0 47 48 1 0 48 49 2 0 48 50 1 0 50 51 1 0 M END > CCC1(O)CC(OC2CC(C(OC3CC(O)C(O)C(C)O3)C(C)O2)N(C)C)c4c(O)c5C(=O)c6c(O)ccc(O)c6C(=O)c5cc4C1C(=O)OC > 63710-09-8 > CCRIS > 1 > . > THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURI UM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986 > 0 > 1 > 0 > 1 > 715.7408 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 M END > CCCCCCCCC=O > 124-19-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.23862 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 0.2609 1.3502 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > CS(=N)(=O)CCC(N)C(=O)O > 1982-67-8 > CCRIS > 0 > . > WUERGLER,FE, FRIEDERICH,U AND SCHLATTER,J, LACK OF MUTAGENICITY OFOCHRATOXIN A AND B, CITRININ, PATULIN AND CNESTINE IN SALMONELLA TYPHIMURIUMTA102, MUTAT. RES. 261(3):209-216, 1991 > 0 > 0 > 0 > 0 > 180.22538 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 S 0 0 -2.3471 -5.8487 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > COc1ccccc1NCSC > 98499-60-6 > CCRIS > 1 > . > VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985 > 0 > 0 > 0 > 0 > 183.27062 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 2 0 9 2 1 0 M END > Clc1cccc(C=O)c1 > 587-04-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 140.567 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 8.2762 -0.2625 0.0000 O 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 7 1 0 4 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > CCC1=C(C(C)c2cc(O)ccc12)c3ccc(O)cc3 > 115217-02-2 > CCRIS > 0 > INDENES-A > ISHIKAWA,S, ODA,T, SATO,Y AND MOCHIZUKI,M, LACK OF MUTAGENICITY OFDIETHYLSTILBESTROL METABOLITE AND ANALOG, (+/-)-INDENESTROLS A AND B, INBACTERIAL ASSAYS, MUTAT. RES. 368(3-4):261-265, 1996 > 0 > 0 > 1 > 0 > 266.33432 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 9.9576 -5.2754 0.0000 C 0 0 8.7644 -5.4025 0.0000 C 0 0 7.8797 -4.1902 0.0000 C 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 S 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 9 1 0 13 14 2 0 M END > CCCCCCCCN1SC=CC1=O > 26530-20-1 > VITIC > 0 > OCTHILINO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 213.33966 $$$$ SciTegic02060916132D 34 35 0 0 0 0 999 V2000 -11.4579 -13.3550 0.0000 C 0 0 -10.4170 -12.7579 0.0000 C 0 0 -9.3796 -13.3611 0.0000 C 0 0 -10.4119 -11.2571 0.0000 C 0 0 -9.1100 -10.5103 0.0000 C 0 0 -9.1049 -9.0095 0.0000 C 0 0 -7.8031 -8.2627 0.0000 C 0 0 -6.7657 -8.8659 0.0000 C 0 0 -7.7980 -6.7618 0.0000 C 0 0 -6.4962 -6.0150 0.0000 C 0 0 -6.4911 -4.5142 0.0000 C 0 0 -5.1893 -3.7674 0.0000 C 0 0 -4.1519 -4.3706 0.0000 C 0 0 -5.1842 -2.2666 0.0000 C 0 0 -3.8824 -1.5198 0.0000 C 0 0 -3.8773 -0.0189 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.5784 1.9482 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 O 0 0 5.1929 -0.7441 0.0000 C 0 0 6.2333 -1.3420 0.0000 O 0 0 5.1908 0.4559 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 24 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 2 0 33 21 1 0 33 34 1 0 34 17 1 0 M END > CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(OC(=O)C)c(C)c(C)c2O1 > 58-95-7 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 472.74277 > CV1 $$$$ SciTegic02060916132D 43 46 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -7.8049 2.6864 0.0000 O 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -10.3875 -1.5257 0.0000 O 0 0 -10.3802 -3.0265 0.0000 C 0 0 -9.0760 -3.7676 0.0000 O 0 0 -9.0656 -5.2676 0.0000 C 0 0 -7.7592 -6.0063 0.0000 C 0 0 -6.7250 -5.3976 0.0000 O 0 0 -10.3594 -6.0265 0.0000 C 0 0 -10.3511 -7.2265 0.0000 O 0 0 -11.6636 -5.2855 0.0000 C 0 0 -12.6987 -5.8927 0.0000 O 0 0 -11.6740 -3.7856 0.0000 C 0 0 -12.9774 -3.0415 0.0000 O 0 0 -12.9857 -1.5407 0.0000 C 0 0 -11.6893 -0.7861 0.0000 O 0 0 -11.6945 0.7139 0.0000 C 0 0 -10.6574 1.3175 0.0000 C 0 0 -12.9962 1.4593 0.0000 C 0 0 -13.0004 2.6593 0.0000 O 0 0 -14.2926 0.7048 0.0000 C 0 0 -15.3339 1.3012 0.0000 O 0 0 -14.2873 -0.7952 0.0000 C 0 0 -15.3245 -1.3988 0.0000 O 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -5.4526 -1.3556 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 17 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 1 0 36 28 1 0 36 37 1 0 15 38 1 0 38 39 2 0 39 11 1 0 39 40 1 0 6 41 1 0 41 42 2 0 42 3 1 0 42 43 1 0 M END > COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC4OC(C)C(O)C(O)C4O)cc2O)cc1O > 20702-77-6 > EPA1 > 0 > NEOHEDIHC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 612.57644 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 M END > c1ccc2cnncc2c1 > 253-52-1 > EPA1 > 0 > PHTHALAZN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.14663 > CV5 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -2.5710 -7.5729 0.0000 O 0 0 -1.5279 -6.9797 0.0000 S 0 0 -0.4928 -7.5868 0.0000 O 0 0 -1.5359 -8.1796 0.0000 O 0 0 -1.5185 -5.4789 0.0000 O 0 0 -2.8131 -4.7196 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 7 1 0 24 25 1 0 25 14 1 0 25 26 2 0 26 17 1 0 26 21 1 0 M END > OS(=O)(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 68041-18-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 362.39845 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > O=CC(=O)c1ccccc1 > 1074-12-0 > VITIC > 1 > PHEGLYOXA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 134.13203 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 O 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.4939 0.7411 0.0000 N 0 0 -6.4903 -0.4589 0.0000 O 0 0 -7.5351 1.3377 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc(cc1N(=O)O)c2ccc(O)c(c2)N(=O)O > 66041-61-0 > CCRIS > 0 > . > SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985 > 0 > 0 > 0 > 0 > 280.23347 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.9336 -3.1588 0.0000 O 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 8 19 2 0 19 4 1 0 M END > ON(=O)c1cccc(COC(=O)c2ccccc2)c1 > 38612-16-7 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 259.25732 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 3.8964 0.7553 0.0000 C 0 0 3.8943 1.9553 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 5 14 1 0 14 15 3 0 M END > COC(=O)C(=Cc1ccccc1Br)C#N > 109460-96-0 > CCRIS > 0 > . > RIETVELD,EC, GARNAAT,MA AND SEUTTER-BERLAGE,F, BACTERIAL MUTAGENICITYOF SOME METHYL 2-CYANOACRYLATES AND METHYL 2-CYANO-3-PHENYLACRYLATES, MUTAT.RES. 188(2):97-104, 1987 > 0 > 0 > 0 > 0 > 266.09072 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 5.0356 1.5781 0.0000 N 0 0 5.0337 2.7781 0.0000 O 0 0 6.0760 0.9801 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 4 1 0 M END > ON(=O)c1ccc2c(oc3ccc(cc23)N(=O)O)c1 > 5408-55-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 262.2182 > CV4 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5951 3.0039 0.0000 N 0 0 1.5548 3.6021 0.0000 O 0 0 3.8933 3.7570 0.0000 C 0 0 5.1925 3.0071 0.0000 C 0 0 6.4915 3.7571 0.0000 C 0 0 6.4914 5.2571 0.0000 C 0 0 5.1924 6.0071 0.0000 C 0 0 3.8933 5.2570 0.0000 C 0 0 2.8541 5.8570 0.0000 C 0 0 5.1954 7.5079 0.0000 N 0 0 6.2355 8.1065 0.0000 O 0 0 4.1572 8.1097 0.0000 O 0 0 7.7928 3.0094 0.0000 N 0 0 8.8312 3.6110 0.0000 O 0 0 7.7949 1.8094 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 3 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 19 27 1 0 27 28 2 0 27 29 1 0 M END > Cc1c(cc(cc1N(=O)O)N(=O)O)N=N(O)c2cc(cc(c2C)N(=O)O)N(=O)O > 35212-01-2 > CCRIS > 1 > . > GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001 > 0 > 0 > 0 > 0 > 416.3434 > CV2 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 M END > C1CSCN1 > 504-78-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 89.15938 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.0330 -4.0684 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 N 0 0 3.3556 2.8737 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > OCCc1cn(N=O)c2ccccc12 > 120314-14-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 190.1986 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 M END > CN(Cc1cccc(C)c1)N=O > 62783-49-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 164.20438 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 M END > CC(C)(CO)CO > 126-30-7 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 104.14758 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 2 1 0 10 11 2 0 M END > ClN1C(=O)NC(=O)N(Cl)C1=O > 2893-78-9 > EPA1 > 0 > TROCLOSNA;TROCLOSEN;TROCLOSEK > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 197.96434 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.4772 -3.7707 0.0000 C 0 0 -1.6708 -3.8940 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 5 12 1 0 12 13 3 0 M END > COC(=O)C(=Cc1occc1)C#N > 3695-86-1 > CCRIS > 0 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 177.15678 > CV3 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -2.6020 5.9998 0.0000 O 0 0 -2.6022 7.1998 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 2.3380 3.1546 0.0000 O 0 0 2.5940 6.0054 0.0000 C 0 0 2.5929 7.2054 0.0000 C 0 0 3.6340 5.4067 0.0000 C 0 0 3.6326 6.6066 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 20 1 0 20 21 2 0 21 14 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > COc1cc(c(O)c(c1)C(C)(C)C)c2cc(OC)cc(c2O)C(C)(C)C > 14078-41-2 > CCRIS > 0 > . > MATSUOKA,A, MATSUI,M, MIYATA,N, SOFUNI,T, ISHIDATE,M, MUTAGENICITY OF3-TERT- BUTYL-4-HYDROXYANISOLE (BHA) AND ITS METABOLITES IN SHORT-TERM TESTS INVITRO, MUTAT. RES. 241(2):125-32, 1990 > 0 > 0 > 0 > 0 > 358.47119 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > Nc1ccc(cc1)C(=O)O > 150-13-0 > VITIC > 0 > PABA-K;PABA;PABA-CA;PABADIETH;PABA-MG;PABAPIPER;PABA-NA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 137.13597 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 N 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 -1.5430 -8.0998 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 15 1 0 10 22 2 0 22 6 1 0 M END > COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1 > 13684-63-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 300.30924 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > OC(=O)C=Cc1ccccc1 > 140-10-3 > CCRIS > 0 > CINNAMANA;CINNAMATE > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 148.15862 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 3 0 M END > ON(=O)c1cccc(c1)C#N > 619-24-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 150.13474 > CV3 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 2.8266 5.2423 0.0000 C 0 0 1.7884 4.6404 0.0000 O 0 0 1.7900 3.1400 0.0000 C 0 0 3.1300 2.3700 0.0000 C 0 0 3.1300 0.8300 0.0000 C 0 0 4.4600 0.0600 0.0000 C 0 0 4.4600 -1.4700 0.0000 C 0 0 3.1300 -2.2400 0.0000 N 0 0 3.1319 -3.4400 0.0000 C 0 0 1.7900 -1.4700 0.0000 C 0 0 0.4600 -2.2400 0.0000 C 0 0 -0.8700 -1.4700 0.0000 C 0 0 -2.2000 -2.2400 0.0000 C 0 0 -3.5300 -1.4700 0.0000 C 0 0 -5.0000 -1.9400 0.0000 O 0 0 -5.9000 -0.7000 0.0000 C 0 0 -5.0000 0.5400 0.0000 O 0 0 -3.5300 0.0600 0.0000 C 0 0 -2.2000 0.8300 0.0000 C 0 0 -0.8700 0.0600 0.0000 C 0 0 0.4600 0.8300 0.0000 C 0 0 0.4600 2.3700 0.0000 C 0 0 -0.8379 3.1229 0.0000 O 0 0 -0.8363 4.3229 0.0000 C 0 0 1.7900 0.0600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 2 0 18 19 1 0 19 20 2 0 20 12 1 0 20 21 1 0 21 22 2 0 22 3 1 0 22 23 1 0 23 24 1 0 21 25 1 0 25 5 2 0 25 10 1 0 M END > COc1cc2CCN(C)c3cc4cc5OCOc5cc4c(c1OC)c23 > 55898-15-2 > CCRIS > 0 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 0 > 0 > 0 > 337.36915 > CV5 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 1.5513 -5.4000 0.0000 C 0 0 2.5886 -6.0033 0.0000 C 0 0 2.5844 -7.2033 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8983 -0.7549 0.0000 C 0 0 4.9386 -0.1567 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 8.8268 -8.1110 0.0000 Cl 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 15 23 2 0 23 11 1 0 4 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 M END > CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3 > 51630-58-1 > CCRIS > 0 > FENVALERA > HERRERA,A AND LABORDA,E, MUTAGENIC ACTIVITY IN SYNTHETIC PYRETHROIDSIN SALMONELLA TYPHIMURIUM, MUTAGENESIS 3(6):509-514, 1988 > 0 > 0 > 0 > 0 > 419.90008 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CCN(CC)c1ccc(cc1)N(=O)O > 2216-15-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 196.24624 > CV1 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc(cc1)C(C)(C)C > 145142-71-8 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 307.38469 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 M END > CC=C(C)CCl > 13417-43-1 > CCRIS > 1 > . > WAALKES,MP, KOVATCH,R AND REHM,S, EFFECT OF CHRONIC DIETARY ZINCDEFICIENCY ON CADMIUM TOXICITY AND CARCINOGENESIS IN THE MALE WISTAR [HSD:(WI)BR] RAT TOXICOL. APPL. PHARMACOL. 108:448-456, 1991 > 0 > 1 > 0 > 1 > 104.57796 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.9792 5.0003 0.0000 C 0 0 -2.7246 3.6986 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 5 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 M END > COc1cc(CC2CO2)ccc1O > 53940-49-1 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 180.20047 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1935 -0.0047 0.0000 O 0 0 -5.1962 -1.5000 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -6.2354 -3.6000 0.0000 O 0 0 -3.8971 -3.7500 0.0000 C 0 0 -3.8971 -4.9500 0.0000 O 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 11 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 10 1 0 M END > Cc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13 > 64625-66-7 > CCRIS > 1 > . > GLATT,H, HARVEY,RG, PHILLIPS,DH, HEWER,A AND GROVER,PL, INFLUENCE OFTHE ALKYL SUBSTITUENT ON MUTAGENICITY AND COVALENT DNA BINDING OF BAY REGIONDIOL-EPOXIDES OF 7-METHYL- AND 7-ETHYLBENZ[A]ANTHRACENE IN SALMONELLA AND V79CHINESE HAMSTER CELLS, CANCER RES. 49(7):1778-1782, 1989 > 0 > 1 > 0 > 1 > 292.32853 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > COCCO > 109-86-4 > VITIC > 0 > ETGLYCOME > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 76.09442 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 F 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Fc1cc2ccccc2c3ncccc13 > 163275-58-9 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 1 > 0 > 1 > 197.20772 > CV4 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -5.5270 0.5841 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 2 0 21 5 1 0 21 17 1 0 M END > Cc1ccc2cc3c(ccc4ccccc34)c5CCc1c25 > 56-49-5 > VITIC > 1 > MECHOLANT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 268.35174 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.5966 -2.7008 0.0000 C 0 0 2.5991 -1.5008 0.0000 C 0 0 3.2352 -0.2689 0.0000 C 0 0 3.9838 -1.5688 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 3 0 M END > CC1(CO1)c2ccc(cc2)C#N > 104953-00-6 > CCRIS > 1 > . > ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986 > 0 > 0 > 0 > 1 > 159.18456 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 M END > Cc1ccc(NCCO)cc1O > 55302-96-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 167.20501 > CV3 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 1 1 0 9 4 1 0 M END > C1OCc2ccccc12 > 496-14-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.14852 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -2.6030 2.9986 0.0000 C 0 0 -2.6051 4.1986 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 8 18 1 0 18 19 3 0 M END > Fc1ccc(cc1)C(=CC=Cc2ccccc2)C#N > 125369-82-6 > CCRIS > 1 > . > MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991 > 0 > 0 > 0 > 0 > 249.28228 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 N 0 0 -7.8003 1.4887 0.0000 N 0 0 -8.8408 2.0865 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 3 13 14 3 0 7 15 1 0 15 16 2 3 16 3 1 0 M END > COC1=NC(=O)N(CC(O)CN=N#N)C=C1 > 133762-82-0 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 225.20463 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 C 0 0 -7.7744 -4.2220 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 3 16 17 2 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(Oc2ccc(cc2)N=C=S)cc1 > 19881-18-6 > CCRIS > 1 > NITROSCAN > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 1 > 0 > 0 > 274.2951 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > CC(C)C(C)C > 79-29-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 86.17536 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 N 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 6 1 0 19 20 2 0 20 21 1 0 21 4 1 0 21 22 2 0 22 1 1 0 M END > c1ccc2nc3c4ccccc4c5ccccc5c3cc2c1 > 215-62-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 279.33461 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 F 0 0 -1.0394 3.6005 0.0000 F 0 0 -0.0006 4.2008 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 1 0 15 16 2 0 11 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > OCC1OC(CC1O)N2C=C(C(=O)NC2=O)C(F)(F)F > 70-00-8 > EPA1 > 1 > DR9803210;TRIFLURID > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 296.19994 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > CNc1ccccc1 > 100-61-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 107.15306 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > OC(=O)C(=O)C(=O)O > 473-90-5 > EPA1 > 0 > MESOXALCA;MESOXALAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 118.04498 > CV2 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.4513 -2.0201 0.0000 C 0 0 -2.1396 -3.4874 0.0000 C 0 0 -0.5701 -4.1788 0.0000 C 0 0 0.0400 -5.5491 0.0000 C 0 0 -0.8417 -6.7626 0.0000 C 0 0 -0.2315 -8.1329 0.0000 C 0 0 1.2602 -8.2897 0.0000 C 0 0 2.1419 -7.0762 0.0000 C 0 0 1.5318 -5.7059 0.0000 C 0 0 2.4135 -4.4923 0.0000 C 0 0 1.8032 -3.1233 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 1 1 0 17 18 1 0 18 9 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > C1c2cccc3ccc4c5ccccc5cc1c4c23 > 202-98-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.29857 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.2330 -2.7290 0.0000 C 0 0 6.0032 -1.8088 0.0000 C 0 0 7.1852 -2.0161 0.0000 O 0 0 5.4877 -0.3993 0.0000 O 0 0 4.0100 -0.1400 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5116 -2.2055 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 8 1 0 15 11 1 0 15 16 1 0 9 17 2 0 17 5 1 0 M END > CC(=O)Oc1ccc2c(OC3(C)OOC23C)c1 > 128753-90-2 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 236.22068 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > CCOc1ccc(NC(=O)C)cc1N(=O)O > 1777-84-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 226.22916 > CV4 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -0.1319 -0.5068 0.0000 C 0 0 -0.1225 -1.7068 0.0000 C 0 0 -1.4111 -2.4655 0.0000 C 0 0 -2.7137 -1.7522 0.0000 C 0 0 -3.9387 -2.5121 0.0000 C 0 0 -2.2485 -2.4655 0.0000 C 0 0 -1.4111 -3.9077 0.0000 C 0 0 -2.6361 -4.6675 0.0000 C 0 0 -3.9077 -3.9387 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 8 9 2 3 9 5 1 0 M END > CC=C1CC2CC1C=C2 > 16219-75-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 120.19158 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 3.9217 -1.7533 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3c4CCC=Cc4cc5ccc1c2c35 > 132742-01-9 > CCRIS > 1 > . > FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990 > 0 > 1 > 0 > 0 > 301.3386 > CV3 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 6.4347 -1.0783 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.2225 1.5110 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 8.5716 0.4033 0.0000 N 0 0 9.0832 1.4888 0.0000 O 0 0 9.2562 -0.5823 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.2781 -3.8165 0.0000 C 0 0 1.8565 -5.2005 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 4.2537 -4.1987 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 3.9258 -6.7752 0.0000 N 0 0 5.1163 -6.9263 0.0000 O 0 0 3.2000 -7.7307 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 9 19 1 0 19 6 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > Nc1ncnc2c1nc(c3ccc(cc3)N(=O)O)n2c4ccc(cc4)N(=O)O > 136112-71-5 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 381.3455 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 M END > ON=C1CCCCC1 > 100-64-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 113.15763 > CV3 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 6.3711 -2.8886 0.0000 C 0 0 6.0065 -1.7453 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 7 1 0 19 11 2 0 8 20 1 0 20 3 1 0 20 21 2 0 M END > COC1=CC(=O)c2c(ncc3c4ccccc4[nH]c23)C1=O > 113124-70-2 > CCRIS > 1 > . > CALLAIS,F, HELISSEY,P, MIN,S, FESTY,B AND GIORGI-RENAULT,S,STRUCTURE-MUTAGENICITY RELATIONSHIPS IN SERIES OF11H-INDOLO[3,2-C]QUINOLINE-1,4-DIONES,TETRAHYDRO-11H-INDOLO[3,2-C]QUINOLINE-1,4-DIONES AND 1 1H-PYRIDO[3',4':4,5]PYRROLO[3,2-C]QUINOLINE-1,4-DIONES WITH LEUKEMIA CYTOTOXIC PROPERTIES.RELATIONS WITH TOPOISOMERASE I INHIBITING PROPERTIES, MUTAT. RES.311(1):149-156, 1994 > 0 > 0 > 0 > 1 > 278.26219 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 S 0 0 -5.2024 2.6932 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 M END > NC(=N)NNc1ccc(cc1)N=NC(=S)N > 539-21-9 > EPA1 > 1 > AMBAZONE;ERGAMBUR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 237.28484 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.0024 -3.9168 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > CCc1c2ccccc2cc3c1ccc4ccccc34 > 3697-30-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 256.34104 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.2918 -1.9628 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 9 1 0 14 15 1 0 6 16 2 0 16 2 1 0 M END > Cc1cnc2c(ccc3c2nc(N)n3C)n1 > 78411-56-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 213.23854 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > BrC(=C)C=O > 14925-39-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 134.95932 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > ON(=O)c1ccnc2ccccc12 > 3741-15-9 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 0 > 0 > 0 > 176.17202 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.3778 2.4403 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 N 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2nc3ncccc3cc12 > 166664-83-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 199.21195 > CV3 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 4.7404 -1.7060 0.0000 C 0 0 3.5600 -1.4900 0.0000 N 0 0 1.9400 -2.3100 0.0000 C 0 0 0.0000 -1.7400 0.0000 C 0 0 0.0000 -0.2800 0.0000 C 0 0 -1.3100 -0.8300 0.0000 C 0 0 -2.2900 0.3800 0.0000 O 0 0 -1.3700 1.6100 0.0000 C 0 0 -1.5700 3.1700 0.0000 C 0 0 -2.6775 3.6321 0.0000 O 0 0 -0.3000 4.0900 0.0000 C 0 0 1.0900 3.4300 0.0000 C 0 0 1.1900 1.8600 0.0000 C 0 0 2.5400 1.1200 0.0000 C 0 0 2.5400 -0.4100 0.0000 C 0 0 1.2200 -1.1000 0.0000 C 0 0 1.1300 -2.6500 0.0000 C 0 0 -0.2600 -3.3200 0.0000 C 0 0 -1.5100 -2.3700 0.0000 C 0 0 -2.6138 -2.8408 0.0000 O 0 0 0.0000 1.0500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 6 1 0 19 20 1 0 13 21 2 0 21 5 1 0 21 8 1 0 M END > CN1CCC23C4Oc5c(O)ccc(CC1C2C=CC4O)c35 > 57-27-2 > CCRIS > 0 > . > FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A,CABRAL,JRP, GALENDO,D, LASNE,C, SALA,M, CHOUROULINKOV,I, MOHR,U, TURUSOV,V,DAY,NE AND BARTSCH,H, CHARACTERIZATION AND IDENTIFICATION OF 6 MUTAGENS IN OPIUMPYROLYSATES IMPLICATED IN OESOPHAGEAL CANCER IN IRAN, MUTAT. RES. 150(1-2):177-191, 1985 > 1 > 0 > 0 > 0 > TRAIN > 285.33766 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 3.7220 3.9000 0.0000 O 0 0 3.7200 2.7000 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 10 1 0 19 20 1 0 20 8 2 0 20 21 1 0 21 5 1 0 21 22 2 0 22 2 1 0 M END > Oc1ccc2ccc3[nH]c4ccc5ccccc5c4c3c2c1 > 78448-08-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 283.32331 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > CCCCCCCCCCO > 112-30-1 > CCRIS > 0 > DECANOL > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEAL TH LAW, (SUPPL),1997 > 0 > 0 > 0 > 0 > 158.28108 > CV4 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3042 3.7556 0.0000 N 0 0 -1.3079 4.9556 0.0000 O 0 0 -0.2630 3.1591 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 7 17 1 0 17 18 2 0 18 4 1 0 17 19 1 0 19 20 2 0 19 21 1 0 M END > ON(=O)c1ccc(c2ccccc2N(=O)O)c(c1)N(=O)O > 36712-35-3 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 1 > 0 > 0 > 295.24811 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1cccc(c1)C(=O)Cl > 1711-06-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 154.59358 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 C 0 0 1.3063 4.9494 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 9 1 0 18 19 2 0 M END > OCC1OC(CC1O)N2C=C(CCCl)C(=O)NC2=O > 90301-59-0 > CCRIS > 1 > . > SUTER,W PLAPPERT-HELBIG,U GLOWIENKE,S POETTER-LOCHER,F STAEDTLER,FRACINE,R MARTUS,H-J, INDUCTION OF GENE MUTATIONS BY5-(2-CHLORO-ETHYL)-2'-DEOXYURIDINE (CEDU), AN ANTIVIRAL PYRIMIDINE NUCLEOSIDEANALOG UE, MUTAT. RES. 568(2):195-209, 2004 > 0 > 0 > 0 > 1 > 290.7002 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 2 1 0 10 6 2 0 M END > Nc1cccc2cnsc12 > 89795-79-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 150.20094 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.7765 3.6824 0.0000 C 0 0 0.7316 3.0922 0.0000 O 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 0.7217 -2.6214 0.0000 O 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > COC1=C2C=COC2=N(O)c3ccccc13 > 226237-61-2 > CCRIS > 0 > . > KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999 > 0 > 1 > 0 > 0 > 217.22064 > CV3 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 0.2480 4.7632 0.0000 C 0 0 0.7432 3.6702 0.0000 O 0 0 -0.1300 2.4500 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -2.5400 1.3200 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.8600 -2.8000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -0.3500 -0.1800 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 1.8000 -1.7200 0.0000 C 0 0 2.4500 -3.1200 0.0000 C 0 0 4.0000 -3.2600 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.2400 -0.5900 0.0000 C 0 0 4.9350 0.3883 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 15 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 3 1 0 24 13 2 0 M END > COc1cc2OC3OC=CC3c2c4Oc5cccc(O)c5C(=O)c14 > NOCAS_M104 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 324.28427 $$$$ SciTegic02060916132D 39 38 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 N 0 0 23.3998 -1.2000 0.0000 C 0 0 22.3607 -0.6002 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 C 0 0 40.2997 0.7500 0.0000 C 0 0 41.5997 0.0000 0.0000 C 0 0 42.8997 0.7500 0.0000 C 0 0 44.1997 0.0000 0.0000 C 0 0 45.4997 0.7500 0.0000 C 0 0 46.5391 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > CCCCCCCCCCCCCCCCCCN(C)(C)CCCCCCCCCCCCCCCCCC > 107-64-2 > VITIC > 0 > DIMDIODAB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 552.05643 > CV1 $$$$ SciTegic02060916132D 47 52 0 0 0 0 999 V2000 -2.7135 4.0825 0.0000 C 0 0 -2.7473 2.8830 0.0000 C 0 0 -3.7756 2.2643 0.0000 C 0 0 -2.7473 1.3906 0.0000 C 0 0 -1.4245 0.6784 0.0000 C 0 0 0.0000 1.3906 0.0000 C 0 0 1.1532 0.6444 0.0000 C 0 0 2.4760 1.3906 0.0000 C 0 0 2.4760 2.8830 0.0000 C 0 0 3.5033 2.2628 0.0000 C 0 0 1.1532 3.5953 0.0000 C 0 0 1.1532 5.1216 0.0000 C 0 0 2.5099 5.8338 0.0000 C 0 0 3.7988 5.0877 0.0000 C 0 0 5.1216 5.7999 0.0000 C 0 0 4.0984 6.4269 0.0000 C 0 0 5.1555 7.2923 0.0000 C 0 0 6.4783 8.0046 0.0000 C 0 0 6.5085 9.2042 0.0000 O 0 0 7.7672 7.2245 0.0000 C 0 0 8.7445 8.3638 0.0000 O 0 0 8.2476 9.7800 0.0000 C 0 0 6.7729 10.0546 0.0000 O 0 0 6.2733 11.4689 0.0000 C 0 0 4.7973 11.7406 0.0000 C 0 0 4.0185 10.8276 0.0000 O 0 0 7.2484 12.6088 0.0000 C 0 0 6.8487 13.7403 0.0000 O 0 0 8.7231 12.3342 0.0000 C 0 0 9.5031 13.2461 0.0000 O 0 0 9.2226 10.9199 0.0000 C 0 0 10.4024 10.7003 0.0000 O 0 0 7.7672 5.7321 0.0000 C 0 0 7.7157 4.5332 0.0000 C 0 0 6.4104 5.0198 0.0000 C 0 0 6.3765 3.5274 0.0000 C 0 0 5.0537 2.8152 0.0000 C 0 0 3.7649 3.5614 0.0000 C 0 0 4.8160 4.1403 0.0000 C 0 0 9.0483 6.4766 0.0000 C 0 0 9.0729 7.6764 0.0000 O 0 0 10.0752 5.8558 0.0000 O 0 0 0.0000 2.8830 0.0000 C 0 0 -1.4245 3.6292 0.0000 C 0 0 -0.0581 -0.1088 0.0000 C 0 0 -1.1185 -0.6707 0.0000 O 0 0 0.9584 -0.7465 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 22 1 0 31 32 1 0 20 33 1 0 33 34 1 0 33 35 1 0 35 15 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 9 1 0 38 14 1 0 38 39 1 0 33 40 1 0 40 41 2 0 40 42 1 0 11 43 1 0 43 6 1 0 43 44 1 0 44 2 1 0 6 45 1 0 45 46 2 0 45 47 1 0 M END > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(OC6OC(CO)C(O)C(O)C6O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O > 49792-23-6 > CCRIS > 0 > . > CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, ISOLATION ANDSTUDY OF THE MUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA POL. PHARM.51(2): 133-136, 1994 > 0 > 0 > 0 > 0 > 664.82324 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > OC(=O)CCC(=O)Nc1ccc(Cl)cc1 > 17722-52-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 227.6443 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.0312 -5.2378 0.0000 C 0 0 5.4984 -5.5497 0.0000 C 0 0 6.2484 -4.2507 0.0000 N 0 0 5.2447 -3.1359 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 4 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 12 21 1 0 21 22 2 0 22 9 1 0 M END > OC(Cn1ccnc1)c2ccc(CCc3ccccc3)cc2 > 73931-96-1 > CCRIS > 0 > DENZIMOL > VERONESE,M, BARZAGHI,D, BERTONCINI,A AND ZADRO,M, MUTAGENICITY STUDIESON DENZIMOL A NEW ANTICONVULSANT DRUG, ARZNEIM.-FORSCH. 35(5):793-796,1985 > 0 > 0 > 0 > 0 > 292.3749 > CV2 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 5.1760 1.5169 0.0000 O 0 0 5.1773 3.0177 0.0000 C 0 0 3.8786 3.7700 0.0000 C 0 0 3.8798 5.2708 0.0000 C 0 0 2.8415 5.8723 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > CCCCOP(=O)(OCCCC)OCCCC > 126-73-8 > VITIC > 0 > TRIBUPHOS > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 266.31414 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 Br 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.4772 -3.7707 0.0000 C 0 0 -1.6708 -3.8940 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 7 2 0 5 13 1 0 13 14 3 0 M END > COC(=O)C(=Cc1oc(Br)cc1)C#N > 56656-97-4 > CCRIS > 0 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 256.05284 > CV3 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > CC(C)(CO)C(O)C(=O)NCCC(=O)O > 137-08-6 > CCRIS > 0 > CARBACHPA;CHOLINEPA;DEANOLPTE > FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987 > 0 > 0 > 0 > 0 > 219.23498 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.5075 1.7075 0.0000 Cl 0 0 -4.3418 1.9923 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 6 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > ClCc1ccc2ccc3cccc4ccc1c2c34 > 1086-00-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 250.72224 > CV2 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 3.9217 -1.7533 0.0000 O 0 0 -5.4002 -3.2193 0.0000 C 0 0 -5.3950 -4.4193 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 12 21 1 0 21 22 2 0 21 23 1 0 6 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C=Cc2c(cc3ccc4c(ccc5ccc2c3c45)N(=O)O)C1O > 97576-08-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 333.3374 > CV1 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 M END > c1ccc2nccnc2c1 > 91-19-0 > EPA1 > 1 > FG-9067 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.14664 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 2.6358 4.4849 0.0000 N 0 0 1.8598 3.5695 0.0000 C 0 0 0.8944 2.4276 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 3 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > N#CC1=Cc2cccc3cccc1c23 > 39653-72-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 177.20138 > CV4 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 4.1650 0.0225 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 3.1442 2.1642 0.0000 C 0 0 1.8375 2.9400 0.0000 C 0 0 0.5308 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 -2.0621 2.1642 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -2.0621 0.6533 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -0.7554 -4.5938 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 1.8375 -1.5721 0.0000 C 0 0 1.8375 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 1 0 21 5 1 0 21 12 2 0 M END > CN1CCc2cc3OCOc3c4c5ccccc5CC1c24 > 548-08-3 > CCRIS > 1 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 1 > 0 > 0 > 279.33308 > CV3 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -1.6609 1.8715 0.0000 C 0 0 -0.5300 1.4700 0.0000 C 0 0 0.2955 2.3410 0.0000 C 0 0 0.0000 0.3500 0.0000 C 0 0 1.2500 0.0000 0.0000 C 0 0 1.7700 -1.0200 0.0000 C 0 0 0.6900 -1.4000 0.0000 C 0 0 0.6900 -2.6000 0.0000 C 0 0 -0.4700 -0.9800 0.0000 C 0 0 -1.7400 -0.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 2 1 0 9 10 1 0 10 4 1 0 M END > CC1(C)C2CCC(=C)C1C2 > 18172-67-3 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 136.23404 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.1984 -2.7012 0.0000 N 0 0 5.1988 -1.5012 0.0000 C 0 0 6.2384 -0.9019 0.0000 N 0 0 3.8990 -0.7508 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6377 -2.1009 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > NC(=N)NS(=O)(=O)c1ccc(N)cc1 > 57-67-0 > EPA3 > 0 > SULGUANID > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 214.24489 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 C 0 0 -10.1370 3.1480 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 18 20 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C > 6257-64-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 268.35679 > CV4 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 7.5798 9.0888 0.0000 C 0 0 6.5237 8.5192 0.0000 C 0 0 5.5024 9.1493 0.0000 C 0 0 6.4792 7.0190 0.0000 C 0 0 5.1583 6.3065 0.0000 C 0 0 5.1139 4.8064 0.0000 C 0 0 3.7930 4.0939 0.0000 C 0 0 2.7717 4.7241 0.0000 C 0 0 3.7489 2.5923 0.0000 C 0 0 4.9853 1.9143 0.0000 C 0 0 4.9853 0.4786 0.0000 C 0 0 2.4328 0.4786 0.0000 C 0 0 1.1965 0.0000 0.0000 C 0 0 1.1965 -1.7149 0.0000 C 0 0 0.0000 -2.4328 0.0000 C 0 0 -1.2762 -3.1507 0.0000 O 0 0 -1.2762 -1.7149 0.0000 C 0 0 -2.5126 -2.4328 0.0000 C 0 0 -3.7888 -1.7149 0.0000 C 0 0 -4.8247 -2.3207 0.0000 O 0 0 -3.7888 0.0000 0.0000 C 0 0 -2.5126 0.4786 0.0000 C 0 0 -1.2762 0.0000 0.0000 C 0 0 -1.2699 1.2000 0.0000 C 0 0 0.0000 0.4786 0.0000 C 0 0 0.0000 1.9143 0.0000 C 0 0 1.1965 2.5923 0.0000 C 0 0 2.4328 1.9143 0.0000 C 0 0 2.4484 3.1142 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 17 1 0 23 24 1 0 23 25 1 0 25 13 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 9 1 0 28 12 1 0 28 29 1 0 M END > CC(C)CCCC(C)C1CCC2C3CC4OC45CC(O)CCC5(C)C3CCC12C > 1250-95-9 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 402.65293 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 1 0 12 13 2 0 13 2 1 0 12 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 2 0 17 19 1 0 M END > Nc1cc(c(c2ccccc2)c(c1)N(=O)O)N(=O)O > 136861-00-2 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TY PHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991 > 0 > 0 > 0 > 0 > 263.24932 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > OCCBr > 540-51-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 124.96449 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 6.9299 9.1484 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 4.8516 9.1441 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 2.1327 -2.5377 0.0000 O 0 0 2.1517 -3.7375 0.0000 O 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 18 1 0 24 25 1 0 24 26 1 0 26 13 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 9 1 0 29 12 1 0 29 30 1 0 M END > CC(C)CCCC(C)C1CCC2C3C(OO)C=C4CC(O)CCC4(C)C3CCC12C > 2846-29-9 > CCRIS > 1 > . > SMITH,LL, SMART,VB AND GOWDA,NMM, MUTAGENIC STEROL HYDROPEROXIDES,MUTAT. RES. 161(1):39-48, 1986 > 0 > 0 > 0 > 1 > 418.65233 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 7 1 0 M END > CC(O)CN(C)c1ccc(NN)nn1 > NOCAS_M36 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 197.2376 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Oc1ccc(cc1)c2ccccc2 > 92-69-3 > EPA1 > 1 > PHPHENOL4 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 170.2072 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 6 1 0 12 13 1 0 12 14 1 0 M END > CC(=O)C=CC1=C(C)CCCC1(C)C > 14901-07-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 192.2973 > CV5 $$$$ SciTegic02060916132D 40 44 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.8069 3.2426 0.0000 C 0 0 -5.8122 4.7426 0.0000 C 0 0 -7.1138 5.4881 0.0000 C 0 0 -8.4102 4.7336 0.0000 C 0 0 -9.4515 5.3300 0.0000 O 0 0 -8.4050 3.2336 0.0000 C 0 0 -9.4422 2.6300 0.0000 C 0 0 -7.1034 2.4881 0.0000 O 0 0 -7.1159 6.9889 0.0000 N 0 0 -6.0779 7.5910 0.0000 C 0 0 -8.1562 7.5871 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -4.7277 -3.3475 0.0000 O 0 0 -6.8060 -3.3447 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 20 1 0 22 28 1 0 28 29 1 0 28 30 1 0 18 31 1 0 31 13 2 0 31 32 1 0 32 33 1 0 32 34 2 0 34 10 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 3 1 0 37 7 2 0 15 38 1 0 38 39 2 0 38 40 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(C(O)C(C)O5)N(C)C)c4c(O)c3C(=O)c12)C(=O)C > 67508-87-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 555.57302 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > COc1cc(ccc1N)N(=O)O > 97-52-9 > CCRIS > 1 > . > KOOVI,DG, MAMANE,R, CALLAIS,F, FESTY,B AND LICH,NP, STUDY ON THEGENOTOXICITY OF 2-AMINO-5-NITROANISOLE (ANA) AND ITS METABOLITES, ANN. FALSIF.EXPERT. CHIM. TOXICOL. 80(854):25-39, 1987 > 0 > 1 > 0 > 0 > 170.1659 > CV3 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 3.7791 3.6578 0.0000 C 0 0 3.8644 2.4608 0.0000 C 0 0 2.6200 1.6200 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 0.1001 0.4902 0.0000 C 0 0 -1.2700 2.1600 0.0000 C 0 0 -2.3700 2.6397 0.0000 O 0 0 -0.0280 2.9513 0.0000 C 0 0 1.0551 2.4347 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -2.5400 0.2400 0.0000 O 0 0 -1.4200 -0.7900 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 0.3672 -5.6681 0.0000 O 0 0 1.8500 -4.9000 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.6800 -2.2700 0.0000 C 0 0 1.5700 -0.8500 0.0000 O 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 0.1600 -2.8900 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 3 1 0 24 25 2 0 22 26 1 0 26 15 1 0 26 18 1 0 M END > CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3(O)CCC(OC1=O)C23 > NOCAS_M411 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 369.40947 > CV5 $$$$ SciTegic02060916132D 33 35 0 0 0 0 999 V2000 -0.7359 -1.9722 0.0000 C 0 0 0.1121 -1.1230 0.0000 O 0 0 -0.2817 0.3219 0.0000 C 0 0 -1.7262 0.7158 0.0000 N 0 0 -2.1152 2.1654 0.0000 C 0 0 -1.4081 2.8725 0.0000 O 0 0 -3.5648 2.5542 0.0000 C 0 0 -3.9538 4.0037 0.0000 S 0 0 -5.4033 4.3925 0.0000 C 0 0 -5.7923 5.8420 0.0000 C 0 0 -4.9439 6.6906 0.0000 N 0 0 -7.2419 6.2309 0.0000 C 0 0 -7.5530 7.3898 0.0000 O 0 0 -8.0904 5.3823 0.0000 O 0 0 1.2474 0.3219 0.0000 C 0 0 2.5149 -0.4426 0.0000 S 0 0 3.8026 0.3219 0.0000 C 0 0 3.8026 1.8309 0.0000 C 0 0 2.5149 2.5552 0.0000 C 0 0 1.2474 1.8309 0.0000 N 0 0 -0.2817 1.8309 0.0000 C 0 0 -0.9888 2.5380 0.0000 O 0 0 2.5080 4.0565 0.0000 C 0 0 3.5440 4.6620 0.0000 O 0 0 1.4658 4.6513 0.0000 O 0 0 5.0953 2.5932 0.0000 C 0 0 6.4025 1.8557 0.0000 S 0 0 7.6952 2.6182 0.0000 C 0 0 7.8162 4.1005 0.0000 N 0 0 9.2798 4.4290 0.0000 N 0 0 10.0445 3.1386 0.0000 N 0 0 9.0535 2.0126 0.0000 N 0 0 9.3094 0.8402 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 3 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 20 15 1 0 20 21 1 0 21 3 1 0 21 22 2 0 19 23 1 0 23 24 2 0 23 25 1 0 18 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 28 1 0 32 33 1 0 M END > COC1(NC(=O)CSCC(N)C(=O)O)C2SCC(=C(N2C1=O)C(=O)O)CSc3nnnn3C > 84305-41-9 > CCRIS > 0 > . > HIRANO,F, SHINDO,Y, MIFUNE,Y, MAEDA,H AND MURATA,S, MUTAGENICITYEVALUATION OF MT-141, A NEW CEPHAMYCIN, JPN. J. ANTIBIOT. 37(5):918-926,1984 > 0 > 0 > 0 > 0 > 519.57564 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2100 -4.1062 0.0000 C 0 0 5.5026 -3.1368 0.0000 N 0 0 5.9888 -2.0397 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.3548 0.7651 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 N 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 10 12 1 0 12 7 1 0 12 13 1 0 13 14 2 3 14 15 1 0 M END > CN(C)CCCN1C=CN(C)C1C=NO > 131206-89-8 > CCRIS > 0 > . > ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF 1-[3-(N,N-DIMETHYLAMINO)PROPYL]-2-HYDROXYIMINOMETHYL-3-METHYLIMIDAZOLIUM DICHLORIDEQUADRAHYDRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUT AGENICITY TEST, U.S.ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A214318, 1989 > 0 > 0 > 0 > 0 > 212.29199 > CV3 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 4.4550 0.8485 0.0000 C 0 0 3.6065 0.0000 0.0000 C 0 0 4.7989 -0.8664 0.0000 O 0 0 3.9172 -2.0799 0.0000 O 0 0 2.7248 -1.2135 0.0000 C 0 0 2.1799 -2.2827 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.7248 1.2135 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 2 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 M END > CC12OOC1(C)c3c(O2)ccc4ccccc34 > 129812-29-9 > CCRIS > 0 > . > ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. ( 12):1227-1236,1990 > 0 > -1 > 0 > 1 > 228.24328 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.6150 8.1324 0.0000 C 0 0 -3.5785 7.5278 0.0000 N 0 0 -2.5368 8.1235 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 N 0 0 -0.9971 3.0138 0.0000 C 0 0 0.0446 3.6095 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 9 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CN(C)CCNC(=O)c1cccc2nc(oc12)c3ccccc3 > 131862-19-6 > CCRIS > 0 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 0 > 0 > 0 > 309.36236 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > OCCCCl > 627-30-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 94.54008 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -3.6375 0.9049 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8056 3.8679 0.0000 C 0 0 -3.3372 5.2929 0.0000 C 0 0 -1.8372 5.2877 0.0000 C 0 0 -1.3786 3.8595 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 9 17 1 0 17 18 1 0 17 19 2 0 19 6 1 0 19 20 1 0 M END > OC(=O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl > 40180-04-9 > EPA1 > 0 > TIENILATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 331.17122 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 M END > CC(=O)OCC(O)CO > NOCAS_M48 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 134.13049 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > COCC(=O)O > 625-45-6 > EPA1 > 0 > MEOACETA2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 90.07794 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 M END > Oc1ccc2ccccc2c1N=O > 131-91-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 173.16808 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -3.6453 -8.1003 0.0000 N 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 11 1 0 17 18 1 0 M END > Cc1c(N)cccc1N=Nc2cccc(N)c2C > 143922-97-8 > CCRIS > 1 > . > SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUND S, XENOBIOTICA 22(6):633-640, 1992 > 0 > 0 > 0 > 1 > 240.30363 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Oc1ccc(cc1N(=O)O)N(=O)O > 51-28-5 > EPA2 > 0 > DINITROPH > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 188.13812 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 Cl 0 0 -3.6378 0.9001 0.0000 Cl 0 0 -3.6383 2.0999 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > Clc1ccc(cc1)C(Cl)(Cl)Cl > 5216-25-1 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 1 > 229.91866 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -2.6394 0.8543 0.0000 N 0 0 -3.5300 0.0501 0.0000 O 0 0 -2.8910 2.0276 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > CC(=O)c1ccc([nH]1)N(=O)O > 32116-25-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 156.13932 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 N 0 0 6.0699 -6.0824 0.0000 N 0 0 6.4476 -7.2214 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 3 0 M END > Nc1ncnc2c1cnn2CC(O)CN=N#N > 133762-78-4 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 1 > 0 > 0 > 234.218 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > NC(=O)c1cnccn1 > 98-96-4 > VITIC > 0 > PYRAZINAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 123.1127 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 2 1 0 16 17 1 0 M END > OC1C2OC2c3c(ccc4ccccc34)C1O > 67737-62-6 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 0 > 1 > 0 > 1 > 228.24328 > CV1 $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 O 0 0 20.7998 0.0000 0.0000 C 0 0 20.7998 -1.2000 0.0000 O 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 M END > C=CC(=O)OCCOCCOCCOCCOC(=O)C=C > 17831-71-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 302.32028 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 0.0000 3.0008 0.0000 N 0 0 1.2121 3.8625 0.0000 C 0 0 2.3518 3.4868 0.0000 O 0 0 0.7463 5.2884 0.0000 C 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.2149 3.8587 0.0000 C 0 0 -2.3534 3.4793 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 2 0 M END > Clc1cc(cc(Cl)c1Cl)N2C(=O)CCC2=O > 27746-63-0 > CCRIS > 0 > . > RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987 > 0 > 0 > 0 > 0 > 278.51914 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 S 0 0 1.0432 3.5994 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 3 1 0 12 13 1 0 M END > CSc1cc(SC)c(N)c(C)c1N > 106264-79-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 214.35085 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CCN(N)c1ccccc1 > 644-21-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 136.19428 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > CCOCCOCCOCC > 112-36-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 162.22672 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 4.9342 1.3577 0.0000 C 0 0 3.8964 0.7553 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.9011 -1.9455 0.0000 S 0 0 5.2003 -1.4932 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 7.5395 -1.3388 0.0000 C 0 0 6.4969 0.4591 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 C 0 0 -0.2688 -5.8520 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 M END > COP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C > 99675-03-3 > CCRIS > 0 > . > WU,H, LAI,Z, XU,H, SONG,R, MA,T, SHI,N, LIU,R AND LIU,Y, TOXICOLOGICALSTUDIES ON THE ORGANOPHOSPHOROUS INSECTICIDE METHYL-ISP, J. TONGJI MED. UNIV.9(1):58-64, 1989 > 0 > 0 > 0 > 1 > 331.36754 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.2391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > CC(C)(C)OOC(C)(C)C > 110-05-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 146.22731 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.5995 7.5021 0.0000 N 0 0 -1.2992 8.2514 0.0000 C 0 0 -1.2975 9.4514 0.0000 O 0 0 -0.2606 7.6503 0.0000 C 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 1 0 22 23 2 0 23 14 1 0 M END > CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(NC(=O)C)cc2 > 77-46-3 > EPA1 > 0 > ACEDAPSON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 332.37424 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 2.0523 -3.3655 0.0000 N 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -6.2586 0.1953 0.0000 O 0 0 -4.1100 1.2500 0.0000 C 0 0 -4.5563 2.3639 0.0000 O 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 5 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 4 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > Nc1cc2c3C=CC(O)C(O)c3ccc2c4ccccc14 > 117760-93-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 277.3172 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 S 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8889 -6.4578 0.0000 O 0 0 2.8509 -5.8560 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > NC(=NOS(=O)(=O)O)c1ccccc1 > 332397-22-5 > CCRIS > 0 > . > CLEMENT,B CHRISTIANSEN,K AND GIRRESER,U, PHASE 2 METABOLITES OFN-HYDROXYLATED AMIDINES (AMIDOXIMES): SYNTHESIS, IN VITRO FORMATION BY PIGHEPATOCYTES, AND MUTAGENICITY TESTING, CHEM. RES. TOXICOL. 14(3 ):319-326,2000 > 0 > 0 > 0 > 0 > 216.21442 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 1.3113 -5.1604 0.0000 Cl 0 0 0.2008 -4.7057 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 12 1 0 21 22 2 0 22 5 1 0 22 9 1 0 M END > ClCc1cc2cccc3ccc4c5ccccc5cc1c4c23 > 29852-26-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.78091 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M END > OC1CC(=CC(O)C1O)C(=O)O > 138-59-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 174.1513 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > CC1c2cc(C)ccc2c3ccc(C)cc13 > 96563-09-6 > CCRIS > 0 > . > LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985 > 0 > 1 > 0 > 0 > 208.29823 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 5.4673 -3.5151 0.0000 C 0 0 4.5452 -4.2831 0.0000 C 0 0 4.7496 -5.4655 0.0000 O 0 0 3.1370 -3.7641 0.0000 O 0 0 2.8800 -2.2900 0.0000 C 0 0 4.0400 -0.9100 0.0000 C 0 0 2.7700 0.5600 0.0000 C 0 0 2.7700 2.0600 0.0000 C 0 0 1.4700 2.7600 0.0000 C 0 0 0.2600 2.1100 0.0000 C 0 0 -1.0700 2.8700 0.0000 C 0 0 -2.4100 2.1100 0.0000 C 0 0 -2.4100 0.5900 0.0000 C 0 0 -3.7400 -0.1600 0.0000 C 0 0 -3.7400 -1.6800 0.0000 C 0 0 -2.4100 -2.4400 0.0000 C 0 0 -1.0700 -1.6800 0.0000 C 0 0 0.2600 -2.4400 0.0000 C 0 0 1.6100 -1.7000 0.0000 C 0 0 1.5900 -0.1700 0.0000 C 0 0 0.2600 0.5900 0.0000 C 0 0 -1.0700 -0.1600 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 5 1 0 19 20 2 0 20 7 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > CC(=O)OC1Cc2ccc3ccc4cccc5cc1c2c3c45 > 105708-68-7 > CCRIS > 1 > . > ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTER ACT. 58(3):253-275,1986 > 0 > 1 > 0 > 1 > 286.32395 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.4568 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CC(=O)Nc1ccc(cc1)N=Nc2cc(C)ccc2O > 2832-40-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 269.2985 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 M END > CNC(=O)NOC(=O)NC > 4543-63-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 147.13256 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.9414 -0.8890 0.0000 O 0 0 0.7500 -1.0323 0.0000 S 0 0 0.2457 -2.1212 0.0000 O 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 M END > O=S1(=O)CCCO1 > 1120-71-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 122.14293 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2c3cnccc3ccc12 > 147293-14-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 198.2239 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -2.8218 -2.1229 0.0000 Cl 0 0 -1.1385 -3.3418 0.0000 Br 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 M END > OC1OC(=O)C(=C1C(Cl)Br)Cl > 132059-51-9 > CCRIS > 1 > . > RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000 > 0 > 1 > 0 > 1 > 261.88552 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.2488 -8.6111 0.0000 C 0 0 -1.3110 -7.8624 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 5 22 1 0 22 23 2 0 23 2 1 0 M END > Cc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1 > 126420-94-8 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 297.39296 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 14 2 1 0 M END > Nc1ccc(Sc2ccccc2)cc1 > 1135-14-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 201.28744 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -4.9447 3.6050 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -4.9494 0.9039 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 6 1 0 M END > CC(=O)N(O)c1ccc2ccccc2c1 > 2508-23-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 201.22124 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CNC(=O)C=Cc1oc(cc1)N(=O)O > 14308-65-7 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 198.176 > CV4 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 3.9217 -1.7533 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 -2.8131 -4.7196 0.0000 N 0 0 -1.7780 -5.3267 0.0000 O 0 0 -3.8563 -5.3128 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 17 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2ccc3c4ccccc4c(c5ccc1c2c35)N(=O)O > 128714-76-1 > CCRIS > 1 > . > FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992 > 0 > 1 > 0 > 0 > 346.33615 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 8 16 2 0 16 4 1 0 M END > ON(=O)c1ccc2c(oc3ccccc23)c1 > 5410-97-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 215.20476 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CCCCCC(=O)N > 628-02-4 > VITIC > 0 > POLICAPRA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 115.17351 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 M END > CNc1ccc2nccnc2c1C > 161696-98-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 173.21443 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > O=C(C=Cc1ccc(cc1)c2ccccc2)c3ccccc3 > 2403-28-3 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 284.35114 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > Cc1c(Cl)cnc2ccccc12 > 56961-79-6 > CCRIS > 0 > . > SAEKI,K, TAKAHASHI,K AND KAWAZOE,Y, POTENT MUTAGENIC POTENTIAL OF4-METHYLQUINOLINE: METABOLIC AND MECHANISTIC CONSIDERATIONS, BIOL. PHARM. BULL.19(4):541-546, 1996 > 0 > 0 > 0 > 1 > 177.63022 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 C 0 0 0.5656 5.1112 0.0000 S 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.9049 6.1313 0.0000 N 0 0 -3.3803 5.8561 0.0000 C 0 0 -3.7791 4.7243 0.0000 O 0 0 -4.3571 6.9955 0.0000 C 0 0 -5.5367 6.7754 0.0000 F 0 0 -5.1377 7.9069 0.0000 F 0 0 -3.9583 8.1273 0.0000 F 0 0 -1.2803 3.5354 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 12 20 2 0 20 9 1 0 M END > ON(=O)c1oc(cc1)c2csc(NC(=O)C(F)(F)F)n2 > 42011-48-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 309.22184 > CV1 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 0.2606 0.1503 0.0000 O 0 0 0.2609 1.3502 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 S 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 11.4391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 M END > CS(=O)(=O)OCCCCOS(=O)(=O)C > 55-98-1 > VITIC > 1 > BUSULFAN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 246.30176 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 1.6729 -8.5142 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 3.3562 -7.2953 0.0000 C 0 0 2.8664 -8.3906 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(C)(C)NC(=O)C=Cc1oc(cc1)N(=O)O > 39965-42-9 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 240.25574 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -5.6803 -0.5690 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > CCOCC1CO1 > NOCAS_M229 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 102.1317 > CV2 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 1.2963 -2.2453 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -7.7942 1.5000 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 6 21 1 0 21 1 1 0 21 2 1 0 M END > O1C2C=Cc3c(cc4ccc5cccc6ccc3c4c56)C12 > 36504-65-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 268.30867 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.6024 7.2012 0.0000 Cl 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > Clc1ccc(cc1)S(=O)(=O)c2ccc(Cl)cc2 > 80-07-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 287.16172 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1.2761 -0.7669 0.0000 O 0 0 1.2770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 M END > COP(=O)(OC)OC > 512-56-1 > VITIC > 1 > TRIMEPHOS > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 140.07492 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -5.5270 0.5841 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -4.6654 -2.6965 0.0000 O 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 2 1 0 21 22 2 0 22 5 1 0 22 17 1 0 M END > Cc1ccc2cc3c(ccc4ccccc34)c5CC(O)c1c25 > 3308-64-3 > GENETOX > 0 > . > MUTAT RES 168:69-240,1986 > 0 > 1 > 0 > 1 > 284.35114 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.2926 4.6080 0.0000 Cl 0 0 3.3178 5.2555 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 8 15 2 0 15 5 1 0 15 16 1 0 16 2 2 0 M END > Cc1ccc2nsc(NC(=O)C(Cl)Cl)c2c1 > 99523-58-7 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 1 > 275.15432 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 M END > ClCc1cccc(CCl)c1 > 626-16-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 175.05512 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 N 0 0 5.5974 -4.6579 0.0000 C 0 0 6.0717 -6.0810 0.0000 C 0 0 7.5412 -6.3819 0.0000 C 0 0 8.5365 -5.2597 0.0000 C 0 0 8.0623 -3.8366 0.0000 C 0 0 6.5928 -3.5357 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 11 2 0 19 14 1 0 M END > O=C(Nc1ccccc1)Nc2snc3ccccc23 > 67019-29-8 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 269.32164 > CV3 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 8.8731 4.0760 0.0000 C 0 0 8.3599 2.9913 0.0000 C 0 0 6.8642 2.8677 0.0000 C 0 0 6.1810 3.8543 0.0000 C 0 0 7.3768 3.9528 0.0000 C 0 0 6.2225 1.5110 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.4262 -2.2855 0.0000 O 0 0 6.4347 -1.0784 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 7.2887 -2.3125 0.0000 C 0 0 8.4847 -2.2141 0.0000 C 0 0 7.9721 -3.2989 0.0000 C 0 0 6.6478 -3.6696 0.0000 C 0 0 7.3307 -4.6563 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 17 1 0 8 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 18 1 0 M END > CCC(C)(C)c1cc(c(O)c(c1)C(C)(C)CC)n2nc3ccccc3n2 > 25973-55-1 > CCRIS > 0 > . > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 351.48515 > CV3 $$$$ SciTegic02060916132D 38 40 0 0 0 0 999 V2000 -7.5037 -0.6084 0.0000 C 0 0 -7.5037 0.8481 0.0000 C 0 0 -6.2500 1.5856 0.0000 C 0 0 -5.0148 0.8481 0.0000 C 0 0 -4.0376 1.4381 0.0000 O 0 0 -4.6829 2.9130 0.0000 C 0 0 -3.6320 3.7242 0.0000 C 0 0 -2.2493 2.1571 0.0000 O 0 0 -2.0833 4.0376 0.0000 C 0 0 -0.6268 4.1851 0.0000 C 0 0 -0.2212 2.3783 0.0000 O 0 0 0.5531 4.0929 0.0000 C 0 0 1.9543 3.6320 0.0000 C 0 0 1.8805 2.0465 0.0000 O 0 0 2.8577 3.3923 0.0000 C 0 0 3.9086 3.0789 0.0000 C 0 0 3.7979 1.3643 0.0000 O 0 0 5.0516 0.8481 0.0000 C 0 0 6.3053 1.5856 0.0000 C 0 0 7.5406 0.8481 0.0000 C 0 0 7.5406 -0.6084 0.0000 C 0 0 6.3053 -1.3274 0.0000 C 0 0 5.0516 -0.6084 0.0000 C 0 0 4.3695 -0.9403 0.0000 O 0 0 4.3510 -2.8024 0.0000 C 0 0 3.2633 -2.9867 0.0000 C 0 0 2.0649 -1.2353 0.0000 O 0 0 1.7515 -2.9683 0.0000 C 0 0 0.5900 -2.9867 0.0000 C 0 0 0.2212 -1.3274 0.0000 O 0 0 -0.2581 -2.8946 0.0000 C 0 0 -1.6040 -2.8946 0.0000 C 0 0 -2.2493 -1.4381 0.0000 O 0 0 -2.7839 -2.9130 0.0000 C 0 0 -3.7611 -2.7286 0.0000 C 0 0 -3.7242 -1.3274 0.0000 O 0 0 -5.0148 -0.6084 0.0000 C 0 0 -6.2500 -1.3274 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 4 1 0 37 38 1 0 38 1 1 0 M END > C1CCC2OCCOCCOCCOCCOC3CCCCC3OCCOCCOCCOCCOC2C1 > 17455-26-4 > CCRIS > 0 > . > ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989 > 0 > 0 > 0 > 0 > 548.70647 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5956 2.7031 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 9 13 2 0 13 3 1 0 M END > COc1ccc(OC)c(C=CC)c1 > 19785-01-4 > CCRIS > 0 > . > RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988 > 0 > 0 > 0 > 0 > 178.22766 > CV5 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 -1.3071 9.7511 0.0000 S 0 0 -0.2677 10.3508 0.0000 O 0 0 -1.3066 10.9511 0.0000 O 0 0 -2.6064 10.5023 0.0000 N 0 0 -2.6065 12.0032 0.0000 C 0 0 -3.9040 12.7559 0.0000 C 0 0 -3.9010 14.2558 0.0000 C 0 0 -2.6004 15.0032 0.0000 C 0 0 -1.3029 14.2506 0.0000 C 0 0 -1.3059 12.7506 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 6 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3 > 599-79-1 > VITIC > 0 > SAZOSUFAP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 398.39256 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 1 1 0 M END > c1cc2cnncc2cn1 > 253-53-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 131.1347 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 M END > CCC=CC > 25377-72-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 70.13289 > CV3 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 1.0113 3.1720 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35 > 13345-23-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 268.30867 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 O 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 C 0 0 15.5999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 M END > CC(=C)C(=O)OCCCCCCOC(=O)C(=C)C > 6606-59-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 254.32208 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > CC(=O)c1ccc2ccccc2c1 > 93-08-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 170.2072 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > ClCC(=O)c1ccccc1 > 532-27-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 154.59358 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -0.1292 3.6524 0.0000 O 0 0 -1.3043 3.4092 0.0000 N 0 0 -2.1022 4.3054 0.0000 O 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 4.4807 -2.5574 0.0000 N 0 0 4.8419 -3.7017 0.0000 O 0 0 5.2914 -1.6726 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 4 1 0 18 8 2 0 17 19 2 0 19 9 1 0 19 13 1 0 12 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cccc2c3ccc(c4cccc(c12)c34)N(=O)O > 105735-71-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.27747 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 Cl 0 0 2.8649 2.8526 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 5 8 1 0 8 9 1 0 8 10 1 0 4 11 1 0 M END > OC(=O)C(=C(C=O)C(Cl)Cl)Cl > 115340-67-5 > CCRIS > 1 > . > TIKKANEN,L AND KRONBERG,L, GENOTOXIC EFFECTS OF VARIOUS CHLORINATEDBUTENOIC ACIDS IDENTIFIED IN CHLORINATED DRINKING WATER, MUTAT. RES.240(2):109-16, 1990 > 0 > 1 > 0 > 1 > 217.43452 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 2 1 0 13 6 1 0 M END > Nc1cccc2c(O)nnc(O)c12 > 521-31-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 177.16008 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 6 2 0 15 9 1 0 M END > CCC(=O)Nc1snc2ccc(C)cc12 > 99523-60-1 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 220.29078 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 10 1 0 17 18 1 0 M END > NC1=NC(=O)N(C=C1O)C2OC(CO)C(O)C2O > 39638-73-8 > CCRIS > 0 > . > ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998 > 0 > 0 > 0 > 0 > 259.21602 > CV2 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 -5.1925 3.0070 0.0000 C 0 0 -6.4915 3.7571 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 -7.5307 5.8571 0.0000 N 0 0 -5.1924 6.0070 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -2.5937 6.0074 0.0000 S 0 0 -2.5929 7.2074 0.0000 O 0 0 -1.5546 5.4071 0.0000 O 0 0 -1.5541 6.6070 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 5 19 1 0 19 20 2 0 20 2 1 0 19 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 M END > Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O > 81-11-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 370.40076 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 O 0 0 -9.0951 4.9462 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -3.8964 -0.7553 0.0000 C 0 0 -5.1931 -1.5094 0.0000 C 0 0 -5.1885 -3.0094 0.0000 C 0 0 -3.8871 -3.7554 0.0000 C 0 0 -3.8793 -5.2562 0.0000 O 0 0 -2.8374 -5.8515 0.0000 C 0 0 -2.5904 -3.0014 0.0000 C 0 0 -2.5951 -1.5014 0.0000 C 0 0 -2.6024 2.6977 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 11 1 0 10 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 26 19 1 0 9 27 1 0 M END > COc1ccc(cc1)C(=C(c2ccc(OC)cc2)c3ccc(OC)cc3)Cl > 569-57-3 > VITIC > 0 > CHLOROTRI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 380.86404 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 N 0 0 -0.2688 -5.8520 0.0000 C 0 0 -2.6078 -5.9988 0.0000 N 0 0 -2.6103 -7.1988 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 M END > CC(C)Oc1ccccc1OC(=O)N(C)N=O > 38777-13-8 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 238.23986 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -0.8875 -3.6341 0.0000 O 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 5.0302 -0.0701 0.0000 N 0 0 5.8374 0.8178 0.0000 O 0 0 5.3959 -1.2130 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 2 1 0 16 17 2 0 17 5 1 0 17 9 1 0 6 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc2c(ccc3c4ccccc4c1c23)N(=O)O > 115664-55-6 > CCRIS > 1 > . > CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989 > 0 > 1 > 0 > 0 > 265.26344 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 1 0 15 4 1 0 15 9 1 0 M END > CC(C)C1CC=C(C)C2CC=C(C)CC12 > NOCAS_M493 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 204.35106 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CN(N=O)c1ccccc1 > 614-00-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 136.15122 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.6150 8.1324 0.0000 C 0 0 -3.5785 7.5278 0.0000 N 0 0 -2.5368 8.1235 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 N 0 0 -0.9971 3.0138 0.0000 C 0 0 0.0446 3.6095 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CN(C)CCNC(=O)c1cccc2oc(nc12)c3ccccc3 > 131862-20-9 > CCRIS > 0 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 0 > 0 > 0 > 309.36236 > CV3 $$$$ SciTegic02060916132D 23 23 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.5886 -6.0033 0.0000 C 0 0 1.5513 -5.4000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 C 0 0 -3.6375 0.9049 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 15 19 1 0 19 20 2 0 20 12 1 0 19 21 1 0 21 22 2 0 21 23 1 0 M END > CCCCC(CC)COC(=O)c1ccc(N(C)C)c(c1)N(=O)O > NOCAS_M103 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 324.41522 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.0351 -3.6026 0.0000 O 0 0 1.3039 -3.7494 0.0000 N 0 0 1.3070 -5.2502 0.0000 C 0 0 0.2688 -5.8520 0.0000 O 0 0 2.6078 -5.9988 0.0000 N 0 0 2.6109 -7.4996 0.0000 C 0 0 3.9100 -8.2497 0.0000 C 0 0 3.9100 -9.7497 0.0000 C 0 0 2.6110 -10.4997 0.0000 C 0 0 2.6110 -11.6997 0.0000 Cl 0 0 1.3119 -9.7497 0.0000 C 0 0 1.3119 -8.2497 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 M END > Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2 > 35367-38-5 > EPA3 > 0 > DIFLUBENZ > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 310.68326 $$$$ SciTegic02060916132D 26 25 0 0 0 0 999 V2000 15.5999 -1.2000 0.0000 N 0 0 15.5999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 9.0968 2.2508 0.0000 C 0 0 10.1350 2.8526 0.0000 O 0 0 7.7960 2.9994 0.0000 N 0 0 7.7929 4.5002 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 6.4896 6.4488 0.0000 O 0 0 5.4539 4.6470 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 O 0 0 16.8999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 24 26 1 0 M END > NC(CCC(=O)NC(CSC(=O)NCCCl)C(=O)NCC(=O)O)C(=O)O > 38134-58-6 > CCRIS > 1 > . > STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GL UTATHIONE, MUTAT. RES.206(4): 459-465, 1988 > 0 > 0 > 0 > 1 > 412.84644 > CV1 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 -3.0200 -4.6500 0.0000 O 0 0 -2.3900 -6.0300 0.0000 C 0 0 -0.8600 -5.8900 0.0000 C 0 0 -0.5400 -4.3400 0.0000 C 0 0 0.8000 -3.5900 0.0000 C 0 0 0.8000 -2.0600 0.0000 C 0 0 2.1500 -1.3000 0.0000 C 0 0 2.1500 0.2100 0.0000 C 0 0 0.8000 0.9800 0.0000 C 0 0 0.8000 2.5600 0.0000 C 0 0 -0.5400 3.3200 0.0000 C 0 0 -1.8800 2.5600 0.0000 C 0 0 -1.8800 1.0200 0.0000 C 0 0 -3.2100 0.2500 0.0000 C 0 0 -3.2100 -1.3000 0.0000 C 0 0 -1.8800 -2.0600 0.0000 C 0 0 -1.8800 -3.5900 0.0000 C 0 0 -0.5400 -1.3000 0.0000 C 0 0 -0.5400 0.2100 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 1 1 0 17 4 1 0 16 18 1 0 18 6 1 0 18 19 2 0 19 9 1 0 19 13 1 0 M END > o1ccc2cc3ccc4cccc5ccc(c12)c3c45 > 96918-15-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 242.27139 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -6.5050 5.2446 0.0000 C 0 0 -7.8065 5.9905 0.0000 C 0 0 -9.1031 5.2364 0.0000 C 0 0 -10.1442 5.8331 0.0000 N 0 0 -9.0983 3.7364 0.0000 C 0 0 -7.7969 2.9905 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > Nc1ccc(cc1)c2ccc(cc2)c3ccc(N)cc3 > 3365-85-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 260.33304 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.1676 5.8520 0.0000 C 0 0 -5.2072 5.2527 0.0000 O 0 0 -5.2093 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -6.5078 3.0010 0.0000 C 0 0 -7.5474 3.6002 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 15 1 0 22 23 1 0 23 10 1 0 M END > COc1cc(ccc1O)C2=C(O)C(=O)c3c(O)cc(O)cc3O2 > 480-19-3 > EPA1 > 0 > ISORHAMNE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 316.26227 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 Si 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > C[Si](C)(C)O[Si](C)(C)C > 107-46-0 > CCRIS > 0 > SIMETHICO > ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988 > 0 > -1 > 0 > 0 > 162.37751 > CV1 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 22.0998 1.9500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > CCCCCCCCCCCCCCCCCC(=O)N > 124-26-5 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 283.49248 > CV2 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.4327 5.1232 0.0000 C 0 0 0.9327 5.1101 0.0000 O 0 0 0.1713 6.4025 0.0000 C 0 0 0.9099 7.7081 0.0000 C 0 0 0.3008 8.7420 0.0000 O 0 0 2.4098 7.7212 0.0000 C 0 0 3.0007 8.7657 0.0000 O 0 0 3.1712 6.4288 0.0000 C 0 0 4.3711 6.4394 0.0000 O 0 0 -1.3294 6.3862 0.0000 C 0 0 -1.9188 5.3409 0.0000 O 0 0 -1.9403 7.4191 0.0000 O 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 13 1 0 20 21 1 0 15 22 1 0 22 23 2 0 22 24 1 0 11 25 1 0 25 8 1 0 25 26 1 0 9 27 1 0 27 5 1 0 27 28 2 0 28 2 1 0 M END > Cc1cnc2ccc3c(nc(NC4OC(C(O)C(O)C4O)C(=O)O)n3C)c2n1 > 115781-42-5 > CCRIS > 0 > . > TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9( 6):1043-1048, 1988 > 0 > 0 > 0 > 0 > 389.36266 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 Si 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1.5608 -0.6002 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 M END > CC[Si](Cl)(Cl)CC > 1719-53-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 157.1137 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 O 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9005 5.2525 0.0000 C 0 0 -5.1984 6.0044 0.0000 C 0 0 -5.1963 7.5044 0.0000 C 0 0 -3.8963 8.2525 0.0000 C 0 0 -2.5983 7.5007 0.0000 C 0 0 -2.6004 6.0007 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > Cc1ccc(cc1)S(=O)(=O)OCc2ccccc2 > 1024-41-5 > CCRIS > 0 > . > BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984 > 0 > 0 > 0 > 1 > 262.32416 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1c(O)cc(cc1N(=O)O)N(=O)O > 497-56-3 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 202.1647 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.5025 -0.7576 0.0000 O 0 0 -7.8033 -1.5062 0.0000 C 0 0 -7.8058 -2.7062 0.0000 O 0 0 -8.8415 -0.9044 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 8 22 1 0 22 23 2 0 23 5 1 0 M END > CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(=O)C)cc1 > 5003-48-5 > EPA1 > 0 > BENORILAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 313.3047 > CV4 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 0.9024 4.4631 0.0000 C 0 0 1.2325 3.3094 0.0000 O 0 0 0.1900 2.2300 0.0000 C 0 0 -1.2800 2.6100 0.0000 C 0 0 -2.3600 1.5000 0.0000 C 0 0 -3.9200 1.5500 0.0000 O 0 0 -4.4300 0.1200 0.0000 C 0 0 -5.7200 -0.7300 0.0000 O 0 0 -5.3000 -2.2200 0.0000 C 0 0 -3.7500 -2.2700 0.0000 C 0 0 -3.2200 -0.8300 0.0000 C 0 0 -1.9400 0.0300 0.0000 C 0 0 -0.4400 -0.3300 0.0000 C 0 0 0.0000 -1.8300 0.0000 O 0 0 1.4600 -2.2000 0.0000 C 0 0 1.7864 -3.3548 0.0000 O 0 0 2.5400 -1.0900 0.0000 C 0 0 2.1100 0.3800 0.0000 C 0 0 3.1900 1.4800 0.0000 C 0 0 4.6900 1.1100 0.0000 C 0 0 5.1100 -0.3500 0.0000 O 0 0 4.0400 -1.4700 0.0000 C 0 0 4.3717 -2.6232 0.0000 O 0 0 0.6100 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 22 23 2 0 18 24 1 0 24 3 1 0 24 13 2 0 M END > COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCOC5=O)c14 > 1165-39-5 > CCRIS > 1 > AFLATOXG1 > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 1 > 1 > 0 > 1 > TRAIN > 328.27297 $$$$ SciTegic02060916132D 40 46 0 0 0 0 999 V2000 7.5798 9.0888 0.0000 C 0 0 6.5237 8.5192 0.0000 C 0 0 5.5024 9.1493 0.0000 C 0 0 6.4792 7.0190 0.0000 C 0 0 5.1583 6.3065 0.0000 C 0 0 5.1139 4.8064 0.0000 C 0 0 3.7930 4.0939 0.0000 C 0 0 2.7717 4.7241 0.0000 C 0 0 3.7489 2.5923 0.0000 C 0 0 4.9853 1.9143 0.0000 C 0 0 4.9853 0.4786 0.0000 C 0 0 2.4328 0.4786 0.0000 C 0 0 1.1965 0.0000 0.0000 C 0 0 1.1965 -1.7149 0.0000 C 0 0 0.0000 -2.4328 0.0000 C 0 0 -1.2762 -3.1507 0.0000 N 0 0 -2.0339 -4.4462 0.0000 N 0 0 -3.3312 -5.0806 0.0000 C 0 0 -4.3911 -4.5178 0.0000 O 0 0 -3.1232 -6.5594 0.0000 C 0 0 -4.0973 -7.7052 0.0000 C 0 0 -3.5653 -9.1288 0.0000 C 0 0 -2.0919 -9.3823 0.0000 C 0 0 -1.1147 -8.2184 0.0000 C 0 0 -1.6498 -6.8129 0.0000 C 0 0 -0.9595 -5.4887 0.0000 C 0 0 0.2252 -5.2975 0.0000 O 0 0 -1.2762 -1.7149 0.0000 C 0 0 -2.5126 -2.4328 0.0000 C 0 0 -3.7888 -1.7149 0.0000 C 0 0 -4.8247 -2.3207 0.0000 Cl 0 0 -3.7888 0.0000 0.0000 C 0 0 -2.5126 0.4786 0.0000 C 0 0 -1.2762 0.0000 0.0000 C 0 0 -1.2699 1.2000 0.0000 C 0 0 0.0000 0.4786 0.0000 C 0 0 0.0000 1.9143 0.0000 C 0 0 1.1965 2.5923 0.0000 C 0 0 2.4328 1.9143 0.0000 C 0 0 2.4484 3.1142 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 17 1 0 26 27 2 0 16 28 1 0 28 15 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 28 1 0 34 35 1 0 34 36 1 0 36 13 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 9 1 0 39 12 1 0 39 40 1 0 M END > CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C47CC(Cl)CCC7(C)C3CCC12C > 118517-21-8 > CCRIS > 0 > . > ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991 > 0 > 0 > 0 > 1 > 565.22876 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 1.1273 5.0020 0.0000 C 0 0 0.1046 4.3742 0.0000 O 0 0 0.1437 2.8738 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 N 0 0 1.4550 -3.8287 0.0000 C 0 0 2.4895 -4.4368 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -2.3912 2.8792 0.0000 O 0 0 -2.3900 4.0792 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 22 1 0 19 23 1 0 23 5 2 0 23 11 1 0 M END > COc1cc2CCN(C=O)c3cc4ccccc4c(c1OC)c23 > 111017-06-2 > CCRIS > 1 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 1 > 0 > 1 > 307.34317 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.2600 -0.9400 0.0000 C 0 0 -3.2600 -2.2400 0.0000 C 0 0 -1.7800 -2.2400 0.0000 C 0 0 -1.7800 -0.9700 0.0000 C 0 0 -0.3500 -0.9700 0.0000 C 0 0 -0.3500 0.2800 0.0000 C 0 0 -1.8200 0.2700 0.0000 C 0 0 -0.4700 1.0200 0.0000 O 0 0 -1.8300 1.6800 0.0000 C 0 0 -3.2100 1.6800 0.0000 C 0 0 -3.2100 0.3200 0.0000 C 0 0 -4.6800 0.3200 0.0000 C 0 0 -4.6800 -0.9400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 1 1 0 M END > C1CCCCCC2OC2CCCC1 > 286-99-7 > CCRIS > 0 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 1 > 182.30248 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 12 4 1 0 M END > CN(C)c1ccc(CCO)cc1 > 50438-75-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 165.2322 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -3.7021 2.0300 0.0000 O 0 0 -3.7000 0.8300 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -4.9200 -1.2600 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 -2.4700 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 O 0 0 0.0000 -1.2600 0.0000 C 0 0 1.2100 -1.9600 0.0000 C 0 0 2.4400 -1.2600 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 6.8400 -1.1100 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 2.4400 0.1300 0.0000 C 0 0 1.2100 0.8300 0.0000 C 0 0 1.2058 2.0300 0.0000 O 0 0 0.0000 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 10 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 8 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 23 6 2 0 M END > Oc1cccc2Oc3cc4OC5OCCC5c4c(O)c3C(=O)c12 > 101489-26-3 > CCRIS > 0 > . > MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOM E ASSAY, MUTAT. RES.173(3):217-222, 1986 > 0 > 1 > 0 > 1 > 312.27357 > CV2 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 10.2564 14.7647 0.0000 C 0 0 9.2097 14.1778 0.0000 C 0 0 9.1899 12.6771 0.0000 N 0 0 10.4814 11.9126 0.0000 C 0 0 11.7897 12.6480 0.0000 C 0 0 12.8223 12.0368 0.0000 Cl 0 0 7.8815 11.9417 0.0000 C 0 0 6.5896 12.7040 0.0000 C 0 0 5.2836 11.9663 0.0000 C 0 0 5.2693 10.4663 0.0000 C 0 0 3.9640 9.7255 0.0000 O 0 0 3.9520 8.2248 0.0000 C 0 0 2.6467 7.4840 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 6.5613 9.7041 0.0000 C 0 0 7.8674 10.4418 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 19 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 18 1 0 31 26 1 0 10 32 1 0 32 33 2 0 33 7 1 0 M END > CCN(CCCl)c1ccc(OCCCCCNc2c3ccccc3nc4ccccc24)cc1 > 155798-37-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 462.02618 > CV2 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -0.7266 5.5138 0.0000 C 0 0 0.2968 4.8872 0.0000 C 0 0 1.3510 5.4606 0.0000 O 0 0 0.2577 3.3869 0.0000 O 0 0 -1.0607 2.6698 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 6 1 0 23 14 1 0 M END > CC(=O)OCc1c2ccccc2cc3ccc4ccccc4c13 > 17526-33-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.35053 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 C 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 8 1 0 14 15 2 0 15 4 1 0 M END > OC(=O)c1cc(O)c2cccc(O)c2n1 > 59-00-7 > EPA1 > 0 > XANTHUREN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 205.16687 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 M END > CN1CCCC1=O > 872-50-4 > VITIC > 0 > MEPYRRONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 99.13106 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > Oc1c(cccc1N(=O)O)N(=O)O > 573-56-8 > CCRIS > 0 > DR0001212 > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 188.13812 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 3 0 M END > CC(C)(O)C#N > 75-86-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 85.10448 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 M END > CC(C)CC(C)N > NOCAS_M481 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 101.19 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 N 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 4 1 0 M END > NCCc1c[nH]cn1 > 51-45-6 > CCRIS > 0 > HISTAMINE;HISTADHCL;HISTAMDPH > FORSTER,R, BLOWERS,SD, CINELLI,S, MARQUARDT,H AND WESTENDORF,J,MUTAGENICITY TESTING OF IMIDAZOLE AND RELATED COMPOUNDS,MUTAT. RES.298(2):71-79, 1992 > 0 > 0 > 0 > 0 > 111.14506 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > CN(C)NC(=O)CCC(=O)O > 1596-84-5 > VITIC > 0 > AMINOZIDE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 160.17107 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 5 1 0 11 12 2 0 12 2 1 0 M END > Oc1ccc2c(O)cccc2c1 > 575-44-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 160.16932 > CV2 $$$$ SciTegic02060916132D 58 63 0 0 0 0 999 V2000 -7.8115 -0.4574 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 3.8926 1.4991 0.0000 S 0 0 4.9322 0.8997 0.0000 O 0 0 3.8923 2.6991 0.0000 O 0 0 4.9316 2.0996 0.0000 O 0 0 1.2964 -2.9981 0.0000 S 0 0 0.2576 -3.5988 0.0000 O 0 0 2.3358 -3.5978 0.0000 O 0 0 1.2970 -4.1981 0.0000 O 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -14.3054 5.9976 0.0000 N 0 0 -15.6054 5.2476 0.0000 N 0 0 -16.9054 5.9975 0.0000 C 0 0 -16.9032 7.4951 0.0000 C 0 0 -18.2175 8.2445 0.0000 C 0 0 -19.5143 7.4966 0.0000 C 0 0 -20.8103 8.2460 0.0000 C 0 0 -22.1072 7.4981 0.0000 C 0 0 -22.1080 6.0008 0.0000 C 0 0 -20.8121 5.2514 0.0000 C 0 0 -20.8128 4.0514 0.0000 N 0 0 -19.5152 5.9993 0.0000 C 0 0 -18.2192 5.2499 0.0000 C 0 0 -18.2234 4.0499 0.0000 O 0 0 -23.4083 5.2512 0.0000 S 0 0 -24.4475 5.8511 0.0000 O 0 0 -23.4086 4.0512 0.0000 O 0 0 -24.4476 4.6513 0.0000 O 0 0 -20.8094 9.7468 0.0000 S 0 0 -19.7702 10.3469 0.0000 O 0 0 -21.8485 10.3471 0.0000 O 0 0 -20.8093 10.9468 0.0000 O 0 0 -11.7051 5.9955 0.0000 C 0 0 -11.7030 7.1955 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 13 1 0 19 20 2 0 20 10 1 0 20 21 1 0 16 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 14 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 4 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 3 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 39 1 0 45 46 2 0 46 36 1 0 46 47 1 0 42 48 1 0 48 49 2 0 48 50 2 0 48 51 1 0 40 52 1 0 52 53 2 0 52 54 2 0 52 55 1 0 33 56 1 0 56 57 1 0 56 58 2 0 58 30 1 0 M END > Cc1cc(ccc1N=Nc2ccc3c(cc(c(N)c3c2O)S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5ccc6c(cc(c(N)c6c5O)S(=O)(=O)O)S(=O)(=O)O)c(C)c4 > 314-13-6 > EPA1 > 1 > EVANSBLUE;NSC-65849 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 872.87792 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 6 11 1 0 11 12 2 0 M END > CCOC(=O)N(CCC=O)N=O > 151751-83-6 > CCRIS > 1 > . > CHUNG,FL, KRZEMINSKI,J, WANG,M, CHEN,HJC AND PROKOPCZYK,B, FORMATIONOF THE ACROLEIN-DERIVED 1,N2-PROPANODEOXYGUANOSINE ADDUCTS IN DNA UPON REACTIONWITH 3-(N-CARBETHOXY-N-NITROSAMINO)PROPIONALDEHYDE, C HEM. RES. TOXICOL.7(1):62-67, 1994 > 0 > 1 > 0 > 1 > 174.1546 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 M END > CCOC(C)C(=O)C(O)O > 27762-78-3 > CCRIS > 1 > KETOXAL > MARNETT,LJ, HURD,HK, HOLLSTEIN,MC, LEVIN,DE, ESTERBAUER,H AND AMES,BN,NATURALLY OCCURRING CARBONYL COMPOUNDS ARE MUTAGENS IN SALMONELLA TESTER STRAINTA104,MUTAT. RES. 148(1-2):25-34, 1985 > 0 > 0 > 0 > 1 > 148.15707 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 M END > CC(O)COC(=O)C=C > 25584-83-2 > CCRIS > 0 > . > WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PK M101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996 > 0 > 0 > 0 > 0 > 130.1418 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 O 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Br 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -3.7316 2.3699 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 2 1 0 20 21 1 0 M END > OC1C=Cc2c(Br)c3ccc4ccccc4c3cc2C1O > 87436-71-3 > CCRIS > 0 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 1 > 341.19861 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.8915 7.2028 0.0000 O 0 0 -3.8958 6.0028 0.0000 C 0 0 -5.1976 5.2575 0.0000 C 0 0 -5.2030 3.7575 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6050 3.7481 0.0000 C 0 0 -2.5995 5.2481 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 5 17 1 0 17 18 2 0 18 2 1 0 M END > Oc1ccc(Nc2ccc3ccccc3c2)cc1 > 93-45-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 235.28052 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 1.0717 7.6300 0.0000 C 0 0 0.0369 8.2376 0.0000 O 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -5.1815 5.2730 0.0000 O 0 0 -6.2163 5.8807 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 13 1 0 23 18 1 0 M END > COc1ccc(OC)c(c1)N=Nc2c(O)ccc3ccccc23 > 6358-53-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 308.33123 > CV4 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 1.5020 -3.0100 0.0000 C 0 0 1.5000 -1.8100 0.0000 C 0 0 2.8300 -1.0300 0.0000 C 0 0 4.1600 -1.8100 0.0000 C 0 0 5.5000 -1.0300 0.0000 C 0 0 5.5000 0.5000 0.0000 C 0 0 6.5386 1.1011 0.0000 O 0 0 4.1600 1.2700 0.0000 C 0 0 2.8300 0.5000 0.0000 C 0 0 1.5000 1.2700 0.0000 C 0 0 0.1600 0.5000 0.0000 C 0 0 -1.1400 1.2700 0.0000 C 0 0 -2.4800 0.5000 0.0000 C 0 0 -3.8100 1.2700 0.0000 C 0 0 -5.1500 0.5000 0.0000 C 0 0 -6.1886 1.1011 0.0000 O 0 0 -5.1500 -1.0300 0.0000 C 0 0 -3.8100 -1.8100 0.0000 C 0 0 -3.8080 -3.0100 0.0000 O 0 0 -2.4800 -1.0300 0.0000 C 0 0 -1.1400 -1.8100 0.0000 C 0 0 -1.1320 -3.0100 0.0000 O 0 0 0.1600 -1.0300 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 M END > CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1 > 26538-44-3 > EPA3 > 0 > TALERANOL > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 322.39603 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 2.3396 3.5967 0.0000 O 0 0 0.2613 3.5999 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 M END > ON(=O)c1cccc2cccc(c12)N(=O)O > 602-38-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 222.1974 > CV4 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 -0.7115 -6.7312 0.0000 C 0 0 -1.1217 -5.6035 0.0000 C 0 0 -0.1575 -4.4534 0.0000 C 0 0 0.8068 -3.3033 0.0000 C 0 0 1.7710 -2.1532 0.0000 C 0 0 2.9528 -2.3614 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5629 0.0216 0.0000 C 0 0 3.8982 -0.6635 0.0000 C 0 0 4.9069 -0.0134 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 3 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 7 1 0 18 19 2 0 M END > CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O > 309-36-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 262.30431 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CC(=O)ON(OCc1ccc(C)cc1)C(=O)c2ccccc2 > 139259-94-2 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 299.32118 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.5849 4.8637 0.0000 O 0 0 4.3918 3.8370 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 5 1 0 3 15 1 0 15 16 2 0 15 17 1 0 M END > Cn1c(nc2c3cccnc3ccc12)N(=O)O > 114451-08-0 > CCRIS > 1 > . > WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991 > 0 > 1 > 0 > 0 > 230.2227 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -6.2991 0.6002 0.0000 C 0 0 -6.3014 -0.5998 0.0000 C 0 0 -7.3420 -1.1974 0.0000 O 0 0 -5.0029 -1.3524 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 8 1 0 16 11 1 0 9 17 2 0 17 5 1 0 17 18 1 0 M END > CC(=O)Nc1ccc2c(Cc3ccccc23)c1O > 2784-86-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 239.26922 > CV2 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 12.7394 -1.3297 0.0000 C 0 0 11.6990 -0.7319 0.0000 S 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 7.7998 -2.9895 0.0000 C 0 0 6.7608 -3.5898 0.0000 O 0 0 8.8391 -3.5895 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 M END > CSCCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O > 50834-39-4 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 19 84 > 0 > 0 > 0 > 0 > 352.23349 > CV4 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6007 1.4973 0.0000 C 0 0 -3.8994 0.7452 0.0000 C 0 0 -5.1999 1.4944 0.0000 C 0 0 -5.2023 2.9952 0.0000 C 0 0 -6.5028 3.7443 0.0000 C 0 0 -6.5048 4.9443 0.0000 O 0 0 -7.5413 3.1429 0.0000 O 0 0 -3.8969 -0.7556 0.0000 C 0 0 -3.8950 -1.9556 0.0000 N 0 0 -2.6050 2.9982 0.0000 C 0 0 -1.3085 3.7527 0.0000 C 0 0 -1.3135 5.2527 0.0000 C 0 0 -2.6151 5.9983 0.0000 C 0 0 -2.6232 7.4991 0.0000 O 0 0 -3.6653 8.0942 0.0000 C 0 0 -3.9116 5.2440 0.0000 C 0 0 -3.9065 3.7440 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 3 0 9 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 25 18 1 0 M END > COc1ccc(cc1)C(=C(CCC(=O)O)C#N)c2ccc(OC)cc2 > 111753-73-2 > CCRIS > 0 > E-5510 > MOCHIDA,H, MUTAGENICITY STUDIES OF E5510 (1): REVERSION TEST INBACTERIA, YAKURI TO CHIRYO 22(12):4893-4897, 1994 > 0 > 0 > 0 > 0 > 337.36916 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.3200 0.7861 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 6 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 M END > COc1ccc(CC2CO2)cc1OC > 27602-80-8 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 194.22706 > CV2 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 S 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.6460 -5.3970 0.0000 Cl 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9142 -9.4482 0.0000 Cl 0 0 -4.9499 -7.6464 0.0000 Cl 0 0 -1.5727 -8.1014 0.0000 Cl 0 0 -0.2688 -5.8520 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 15 19 1 0 12 20 1 0 M END > ON(=O)c1ccccc1SSC(=C(Cl)C(=C(Cl)Cl)Cl)Cl > 117760-95-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 413.55513 > CV1 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 8.7001 0.2709 0.0000 C 0 0 7.6665 -0.3389 0.0000 C 0 0 7.6783 -1.5388 0.0000 O 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 2.5200 2.6000 0.0000 N 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 N 0 0 2.5200 -0.3300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 0.0000 -0.3300 0.0000 C 0 0 0.0041 -1.5300 0.0000 O 0 0 -1.2800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 9 1 0 21 16 1 0 M END > CC(=O)c1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34 > 173428-76-7 > CCRIS > 1 > . > STEVENS,GJ, LAVOIE,EJ AND MCQUEEN,CA, THE ROLE OF ACETYLATION IN THEMUTAGENICITY OF THE ANTITUMOR AGENT, BATRACYLIN, CARCINOGENESIS 17(1):115-119,1996 > 0 > 0 > 0 > 0 > 276.28938 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 0.7030 5.0499 0.0000 O 0 0 1.7447 4.4542 0.0000 C 0 0 3.0411 5.2104 0.0000 C 0 0 3.0376 6.7104 0.0000 C 0 0 4.3349 7.4635 0.0000 C 0 0 5.6357 6.7165 0.0000 C 0 0 5.6392 5.2165 0.0000 C 0 0 4.3420 4.4635 0.0000 C 0 0 1.7503 2.9537 0.0000 N 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 N 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 4.0907 0.0732 0.0000 O 0 0 3.0631 2.1879 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 12 21 1 0 21 22 2 0 21 23 1 0 23 9 1 0 M END > O=C(C1CCCCC1)N2CC3N(CCc4ccccc34)C(=O)C2 > NOCAS_M528 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 312.40605 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 F 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 F 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > CC1c2cc(F)ccc2c3ccc(F)cc13 > 96563-10-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 216.226 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 N 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc2ccc3ccccc3c2c1 > 1892-54-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 193.24384 > CV1 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 5 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CC(=O)ON(OCc1ccc(cc1)c2ccccc2)C(=O)c3ccccc3 > 139259-95-3 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 361.39056 > CV5 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 O 0 0 3.8976 -0.7537 0.0000 C 0 0 3.9019 0.7463 0.0000 C 0 0 5.2031 1.4926 0.0000 C 0 0 6.4999 0.7389 0.0000 C 0 0 6.4957 -0.7611 0.0000 C 0 0 5.1945 -1.5074 0.0000 C 0 0 2.5951 -3.0039 0.0000 Si 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1.2941 -3.7520 0.0000 O 0 0 -0.0048 -3.0002 0.0000 C 0 0 -1.3062 -3.7460 0.0000 C 0 0 -2.6029 -2.9919 0.0000 C 0 0 -2.5982 -1.4920 0.0000 C 0 0 -1.2968 -0.7460 0.0000 C 0 0 -0.0001 -1.5001 0.0000 C 0 0 3.9229 -2.2437 0.0000 O 0 0 5.2203 -2.9980 0.0000 C 0 0 6.5232 -2.2546 0.0000 C 0 0 7.8185 -3.0112 0.0000 C 0 0 7.8109 -4.5112 0.0000 C 0 0 6.5081 -5.2546 0.0000 C 0 0 5.2129 -4.4981 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 8 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > O(c1ccccc1)[Si](Oc2ccccc2)(Oc3ccccc3)Oc4ccccc4 > 1174-72-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 400.4987 > CV5 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -7.8056 4.9531 0.0000 C 0 0 -7.8065 3.7531 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -7.8044 0.7470 0.0000 N 0 0 -7.8018 -0.4530 0.0000 O 0 0 -8.8451 1.3444 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 -3.9091 -1.5019 0.0000 N 0 0 -3.9072 -2.7019 0.0000 O 0 0 -4.9494 -0.9039 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 12 1 0 13 23 1 0 23 24 2 0 23 25 1 0 M END > COc1ccc(cc1N(=O)O)C2=C(C(=O)c3ccccc3O2)N(=O)O > 187585-43-9 > CCRIS > 1 > . > BEUDOT,C, DE MEO,MP, DAUZONNE,D, ELIAS,R, LAGET,M, GUIRAUD,H,BALANSARD,G AND DUMENIL,G, EVALUATION OF THE MUTAGENICITY AND ANTIMUTAGENICITYOF FORTY-TWO 3-SUBSTITUTED FLAVONES IN THE AMES TEST, MUTAT. RES.417(2-3):141-153, 1998 > 0 > 1 > 0 > 0 > 346.29156 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 S 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 6.2391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 M END > CCCOS(=O)(=O)C > 1912-31-8 > CCRIS > 1 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 138.18539 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1c(N)cccc1N(=O)O > 603-83-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 154.1665 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Nc1cnc2ccccc2c1 > 580-17-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 144.17321 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.6256 8.1748 0.0000 O 0 0 3.6578 7.5627 0.0000 C 0 0 4.7037 8.1509 0.0000 O 0 0 3.6398 6.0620 0.0000 C 0 0 2.3316 5.3264 0.0000 C 0 0 2.3137 3.8257 0.0000 C 0 0 1.0055 3.0900 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 S 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 N 0 0 -2.1968 -0.7054 0.0000 C 0 0 -3.3360 -1.0828 0.0000 O 0 0 -1.7333 0.7457 0.0000 N 0 0 -0.2419 0.7054 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 8 1 0 16 11 1 0 M END > OC(=O)CCCCC1SCC2NC(=O)NC12 > 58-85-5 > CCRIS > 0 > . > PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991 > 0 > 0 > 0 > 0 > 244.31064 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CC(C)(C)OOC(=O)c1ccccc1 > 614-45-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 194.22705 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.6017 -0.5785 0.0000 C 0 0 2.5625 0.0216 0.0000 C 0 0 2.5630 1.2216 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2628 -2.2303 0.0000 C 0 0 2.5430 -3.0120 0.0000 C 0 0 2.5063 -4.5115 0.0000 C 0 0 1.1893 -5.2294 0.0000 C 0 0 -0.0910 -4.4478 0.0000 C 0 0 -0.0543 -2.9483 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > CC(=O)C1(CCNCC1)c2ccccc2 > 34798-80-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 203.28018 > CV5 $$$$ SciTegic02060916132D 33 34 0 0 0 0 999 V2000 11.1293 -9.7826 0.0000 N 0 0 9.9542 -9.5395 0.0000 C 0 0 9.4817 -8.1150 0.0000 C 0 0 8.0120 -7.8110 0.0000 C 0 0 7.5396 -6.3865 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.2721 -6.9788 0.0000 N 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 O 0 0 4.1277 -4.3539 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.6507 -1.8062 0.0000 C 0 0 5.8263 -2.0469 0.0000 O 0 0 4.1767 -0.3822 0.0000 N 0 0 5.1721 0.7409 0.0000 C 0 0 4.6981 2.1649 0.0000 C 0 0 5.6936 3.2881 0.0000 C 0 0 5.2195 4.7121 0.0000 C 0 0 6.2150 5.8353 0.0000 C 0 0 5.8360 6.9738 0.0000 N 0 0 6.6431 0.4430 0.0000 C 0 0 7.4381 1.3419 0.0000 O 0 0 7.0245 -0.6948 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 13 1 0 21 16 1 0 11 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 31 1 0 31 32 2 0 31 33 1 0 M END > NCCCCC(N)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCCCN)C(=O)O > 38579-27-0 > CCRIS > 0 > . > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 460.56973 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 2 1 0 11 12 2 0 M END > ClN1C(=O)N(Cl)C(=O)N(Cl)C1=O > 87-90-1 > EPA1 > 0 > SYMCLOSEN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 232.4094 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -5.3914 -0.5742 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 4.5555 0.6338 0.0000 C 0 0 5.3125 1.9297 0.0000 C 0 0 6.5678 2.5969 0.0000 C 0 0 5.2709 3.3506 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 0.8540 -4.2567 0.0000 Br 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -3.0612 3.3275 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 4 1 0 19 20 2 0 20 7 1 0 20 14 1 0 5 21 1 0 21 22 1 0 21 23 1 0 23 2 1 0 M END > CC1CC2C(Cc3cn(CC4CC4)c5cc(Br)cc2c35)N(C)C1 > 122367-97-9 > CCRIS > 0 > . > GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992 > 0 > 0 > 0 > 0 > 373.3299 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 5 1 0 M END > Cn1cnc2c3cccnc3ccc12 > 14692-41-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 183.20926 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.2488 -8.6111 0.0000 Cl 0 0 -1.3110 -7.8624 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 5 22 1 0 22 23 2 0 23 2 1 0 M END > Clc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1 > 126370-96-5 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 317.81144 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 0.0102 -7.5017 0.0000 N 0 0 1.0513 -8.0986 0.0000 O 0 0 -1.0270 -8.1051 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 2 0 17 19 1 0 M END > Nc1cc(ccc1c2ccc(cc2)N(=O)O)N(=O)O > 51787-75-8 > CCRIS > 1 > . > CHEN,SC, YEE WONG,T AND CHUNG,KT, BASE-PAIR MUTATION CAUSED BY FOURNITRO-GROUP CONTAINING AROMATIC AMINES IN SALMONELLA TYPHIMURIUM TA100, TA104,TA4001 AND TA4006, MUTAT. RES. 395(2,3):223-227, 1997 > 0 > 1 > 0 > 0 > 263.24932 > CV5 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1 2 2 0 M END > C=C > 74-85-1 > VITIC > 0 > ETHENE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 28.05316 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9940 3.0137 0.0000 S 0 0 0.0483 3.6083 0.0000 O 0 0 -2.0299 3.6195 0.0000 O 0 0 -0.9876 4.2137 0.0000 O 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 8.2762 -0.2625 0.0000 N 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 M END > Cc1ccc2nc(sc2c1S(=O)(=O)O)c3ccc(N)cc3 > 130-17-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 320.38668 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.6394 0.8543 0.0000 C 0 0 -3.5300 0.0501 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 3 1 0 11 12 2 0 M END > OCN1C(O)C(O)N(CO)C1=O > NOCAS_M137 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 178.1433 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.4939 0.7411 0.0000 N 0 0 -6.4903 -0.4589 0.0000 O 0 0 -7.5351 1.3377 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 2 0 17 19 1 0 M END > Oc1ccc(cc1N(=O)O)c2cccc(c2)N(=O)O > 97851-14-4 > CCRIS > 1 > . > SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985 > 0 > 1 > 0 > 0 > 264.23407 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1cccc(N)c1C(=O)O > 102000-59-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 152.15062 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 9.8423 2.5071 0.0000 O 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 12 1 0 21 22 1 0 22 5 1 0 22 23 2 0 23 2 1 0 M END > Oc1ccc2c3ccccc3c4cc5ccccc5cc4c2c1 > 113058-38-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 294.34596 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Cc1ccc(Br)cc1 > 106-38-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 171.03448 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6117 -0.9864 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 3.8329 -3.0529 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 M END > CC(O)CN1CC(C)OC1=O > 3375-84-6 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y90 > 0 > 0 > 0 > 0 > 159.18302 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 3.8990 -0.7508 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 M END > CCNS(=O)(=O)c1ccccc1C > 8047-99-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 199.27002 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > Nc1ccc2ccccc2c1N=Nc3ccccc3 > 85-84-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 247.29452 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Clc1ccc2ncccc2c1 > 612-57-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 163.60364 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -1.2893 3.1522 0.0000 C 0 0 -2.3315 3.7471 0.0000 C 0 0 -2.3370 4.9471 0.0000 O 0 0 -3.6273 2.9899 0.0000 O 0 0 -3.6204 1.4891 0.0000 C 0 0 -4.9153 0.7304 0.0000 C 0 0 -5.5820 -0.5251 0.0000 C 0 0 -6.3363 0.7714 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 2 0 17 9 1 0 M END > CC(=O)OC(C1CO1)c2ccc3OCOc3c2 > 59901-90-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 236.22068 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 M END > CCCCOC(=O)C=C > 141-32-2 > EPA1 > 0 > BUTACRYLA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.16898 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.8969 0.4545 0.0000 S 0 0 5.2216 0.0237 0.0000 O 0 0 5.2178 1.5245 0.0000 C 0 0 6.2551 2.1278 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 M END > CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl > 2921-88-2 > VITIC > 0 > CHLORPYRI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 350.5863 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 2 1 0 14 7 1 0 M END > CC1=CC(=O)Oc2cc(O)cc(O)c12 > 2107-76-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 192.16812 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 18 19 1 0 M END > Cc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O > 117-02-2 > CCRIS > 1 > DR9800045 > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 1 > 254.2375 > CV5 $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 -1.1257 -3.6073 0.0000 N 0 0 -1.1293 -2.4073 0.0000 C 0 0 0.1651 -1.6416 0.0000 C 0 0 1.5872 -2.0974 0.0000 N 0 0 2.4623 -0.8758 0.0000 C 0 0 1.5872 0.3093 0.0000 N 0 0 0.1651 -0.1465 0.0000 C 0 0 -1.1293 0.6192 0.0000 N 0 0 -2.4420 -0.1465 0.0000 C 0 0 -2.4420 -1.6416 0.0000 N 0 0 -3.4826 -2.2392 0.0000 O 0 0 2.0516 1.7340 0.0000 C 0 0 3.5201 2.0440 0.0000 C 0 0 4.0801 0.6525 0.0000 C 0 0 5.5652 0.4417 0.0000 C 0 0 6.4903 1.6225 0.0000 C 0 0 5.9303 3.0140 0.0000 C 0 0 4.4452 3.2248 0.0000 C 0 0 1.0482 2.8500 0.0000 C 0 0 -0.2245 2.0561 0.0000 C 0 0 -1.5484 2.7612 0.0000 C 0 0 -1.5996 4.2603 0.0000 C 0 0 -0.3270 5.0543 0.0000 C 0 0 0.9969 4.3491 0.0000 C 0 0 2.5169 3.1608 0.0000 C 0 0 3.9844 3.4711 0.0000 C 0 0 4.4494 4.8972 0.0000 C 0 0 3.4469 6.0130 0.0000 C 0 0 1.9793 5.7026 0.0000 C 0 0 1.5143 4.2765 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 3 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 2 1 0 10 11 1 0 6 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 12 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 12 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > NC1=C2N=CN(C2=NC=N1O)C(c3ccccc3)(c4ccccc4)c5ccccc5 > 122365-36-0 > CCRIS > 1 > . > GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993 > 0 > 0 > 0 > 0 > 395.45644 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.6079 5.7721 0.0000 N 0 0 -2.6111 7.2729 0.0000 N 0 0 -1.3975 8.1328 0.0000 C 0 0 -1.8611 9.5594 0.0000 C 0 0 -1.1558 10.5302 0.0000 O 0 0 -3.3611 9.5593 0.0000 N 0 0 -3.8246 8.1327 0.0000 C 0 0 -4.9636 7.7551 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 11 1 0 16 17 2 0 6 18 2 0 18 19 1 0 19 4 2 0 M END > ON(=O)c1oc(C=CC=NN2CC(=O)NC2=O)cc1 > 1672-88-4 > CCRIS > 1 > AKRITOIN;AKRITOINK > SLAPSYTE,G, LAZUTKA,JR AND LEKEVICIUS,RK, GENOTOXIC ACTIVITY OF TWOUROANTISEPTIC NITROFURANS IN A BATTERY OF SHORT-TERM TESTS, BIOLOGIJA 2:78-82,1996 > 0 > 0 > 0 > 0 > 266.2102 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 3 1 0 M END > ONc1ccc(Sc2ccccc2)cc1 > 21229-99-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 217.28684 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5095 1.4489 0.0000 C 0 0 1.4489 2.5096 0.0000 C 0 0 0.0000 2.8978 0.0000 O 0 0 -1.4489 2.5095 0.0000 C 0 0 -2.5096 1.4489 0.0000 C 0 0 -2.8978 0.0000 0.0000 O 0 0 -2.5095 -1.4489 0.0000 C 0 0 -1.4489 -2.5096 0.0000 C 0 0 0.0000 -2.8978 0.0000 O 0 0 1.4489 -2.5095 0.0000 C 0 0 2.5096 -1.4489 0.0000 C 0 0 2.8978 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 1 1 0 M END > C1COCCOCCOCCO1 > 294-93-9 > EPA1 > 0 > 12CROWN4 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 176.21024 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.0556 3.5932 0.0000 Br 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > BrCc1c2ccccc2cc3ccccc13 > 2417-77-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 271.15184 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 3.0102 3.7799 0.0000 N 0 0 4.1792 4.0510 0.0000 O 0 0 2.1912 4.6569 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 13 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1ccc2ccc3ccc(c4ccc1c2c34)N(=O)O > 42397-65-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.27747 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 M END > CN(C)CCCNC(=O)C=C > 3845-76-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 156.22544 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 14 16 2 0 16 2 1 0 16 6 1 0 M END > Nc1cccc2nc3ccccc3c(N)c12 > 23043-60-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 209.24654 > CV1 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 4.2708 -0.9766 0.0000 N 0 0 5.4017 -0.5752 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 11 20 1 0 20 21 2 0 M END > ON(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N=O > 101043-65-6 > CCRIS > 1 > . > FIFER,EK, HEFLICH,RH, DJURIC,Z, HOWARD,PC AND BELAND,FA, SYNTHESIS ANDMUTAGENICITY OF 1-NITRO-6-NITROSOPYRENE AND 1-NITRO-8-NITROSOPYRENE, POTENTIALINTERMEDIATES IN > 0 > 1 > 0 > 0 > 278.26219 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > Nc1ccc(cc1)N(=O)O > 100-01-6 > EPA2 > 1 > NOANILINP > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 140.13991 > CV2 $$$$ SciTegic02060916132D 48 51 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 N 0 0 -2.6109 -7.4996 0.0000 N 0 0 -3.9117 -8.2482 0.0000 C 0 0 -5.2082 -7.4937 0.0000 C 0 0 -6.5099 -8.2392 0.0000 C 0 0 -6.5150 -9.7392 0.0000 C 0 0 -5.2186 -10.4937 0.0000 C 0 0 -3.9170 -9.7482 0.0000 C 0 0 -2.8798 -10.3518 0.0000 Cl 0 0 -7.8173 -10.4851 0.0000 C 0 0 -9.1150 -9.7327 0.0000 C 0 0 -10.4155 -10.4803 0.0000 C 0 0 -10.4183 -11.9803 0.0000 C 0 0 -11.7210 -12.7256 0.0000 N 0 0 -13.0182 -11.9709 0.0000 N 0 0 -14.3209 -12.7162 0.0000 C 0 0 -14.3233 -14.2171 0.0000 C 0 0 -13.2853 -14.8193 0.0000 O 0 0 -15.3636 -14.8151 0.0000 C 0 0 -15.6182 -11.9616 0.0000 C 0 0 -15.6139 -10.7616 0.0000 O 0 0 -16.9209 -12.7069 0.0000 N 0 0 -18.2182 -11.9522 0.0000 C 0 0 -18.2103 -10.4521 0.0000 C 0 0 -19.5053 -9.6952 0.0000 C 0 0 -20.8083 -10.4383 0.0000 C 0 0 -20.8163 -11.9383 0.0000 C 0 0 -19.5213 -12.6952 0.0000 C 0 0 -19.5324 -14.1960 0.0000 O 0 0 -20.5757 -14.7889 0.0000 C 0 0 -9.1206 -12.7327 0.0000 C 0 0 -9.1229 -13.9327 0.0000 Cl 0 0 -7.8202 -11.9852 0.0000 C 0 0 -0.0101 -6.0056 0.0000 C 0 0 -0.0139 -7.2056 0.0000 O 0 0 1.0312 -5.4092 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 3 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 28 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 40 41 1 0 41 42 1 0 25 43 1 0 43 44 1 0 43 45 2 0 45 22 1 0 12 46 1 0 46 47 2 0 46 48 1 0 M END > COc1ccccc1NC(=O)C(N=Nc2ccc(cc2Cl)c3ccc(N=NC(C(=O)C)C(=O)Nc4ccccc4OC)c(Cl)c3)C(=O)C > 4531-49-1 > CCRIS > 0 > . > ZHOU,Y, YOU,X AND YE,X, MUTAGENICITY OF BENZIDINES AND THEIR CONGENERDERIVATIVE DYES, HUANJING KEXUE 8(2):31-34, 1987 > 0 > 0 > 0 > 0 > 689.5446 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Clc1cccc(Cl)c1 > 541-73-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 147.00196 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -0.0066 3.2432 0.0000 C 0 0 -1.0607 2.6698 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 11 1 0 M END > CCc1c2ccccc2cc3ccc4ccccc4c13 > 18868-66-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 256.34104 > CV5 $$$$ SciTegic02060916132D 39 42 0 0 0 0 999 V2000 -9.3384 -3.6122 0.0000 C 0 0 -10.3796 -3.0157 0.0000 C 0 0 -11.4166 -3.6195 0.0000 O 0 0 -10.3841 -1.5148 0.0000 N 0 0 -9.0871 -0.7597 0.0000 C 0 0 -9.0917 0.7411 0.0000 C 0 0 -7.7947 1.4963 0.0000 C 0 0 -7.7970 2.9963 0.0000 C 0 0 -6.4992 3.7484 0.0000 C 0 0 -5.1990 3.0005 0.0000 C 0 0 -4.1607 3.6022 0.0000 O 0 0 -5.1965 1.5004 0.0000 C 0 0 -6.4944 0.7484 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 C 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 2.6098 3.0009 0.0000 C 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 27 28 2 0 27 29 1 0 26 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 30 34 2 0 34 22 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 19 1 0 37 38 2 0 38 14 1 0 38 39 1 0 M END > CC(=O)NCCc1ccc(O)c(c1)c2c(O)c(O)c3C(=O)c4cc(O)c(C(=O)O)c(C(=O)O)c4C(=O)c3c2O > 60687-93-6 > CCRIS > 0 > . > BANERJEE,TS, BHAUMIK,G, YU,CL, SWAMINATHAN,B, GIRI,AK, SRIVASTAVA,SAND BHATTACHARJEE,SB, EVALUATION OF THE GENOTOXICITY OF LAC DYE, FOOD CHEM.TOXICOL. 22(8):677-679, 1984 > 0 > 1 > 0 > 0 > 537.42855 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 O 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > Nc1ccc(cc1O)c2ccc(N)c(O)c2 > 2373-98-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 216.23587 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 5.9426 3.1281 0.0000 C 0 0 6.9827 2.5296 0.0000 S 0 0 8.0209 3.1313 0.0000 O 0 0 6.9808 3.7296 0.0000 O 0 0 6.9843 1.0287 0.0000 O 0 0 5.6911 0.2791 0.0000 C 0 0 5.3022 -1.1696 0.0000 C 0 0 3.8982 -0.7550 0.0000 N 0 0 4.2423 0.6679 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 6 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CS(=O)(=O)OC1CN(C1)C(c2ccccc2)c3ccccc3 > 33301-41-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 317.40266 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > NCCS > 60-23-1 > EPA1 > 0 > CYSTEAMIN;MERCAPHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 77.14868 > CV4 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -10.1370 3.1480 0.0000 C 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.1327 5.8492 0.0000 O 0 0 -8.0544 5.8453 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CN(C(=O)C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C > 35077-51-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 324.37699 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > CN1=C2C=CC=CC2=Nc3ccccc13 > 299-11-6 > EPA1 > 1 > MEPHENAZI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 196.24778 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 2 6 1 0 6 7 2 0 6 8 1 0 M END > CC(C)(N=O)N(=O)O > 5275-46-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.10722 > CV1 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.6852 -0.3846 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 N 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 1 1 0 M END > C1CCCNCC1 > 111-49-9 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 1 > 0 > 0 > 0 > TRAIN > 99.17412 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Cc1cccc(Br)c1 > 591-17-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 171.03448 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > Oc1ccc(Cl)cc1Cc2ccccc2 > 120-32-1 > VITIC > 0 > CLOROFENE;MEDOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 218.67884 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > COc1ccc(N)cc1 > 104-94-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 123.15246 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 O 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Cl 0 0 9.1030 2.2508 0.0000 N 0 0 10.1431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 18 19 2 0 M END > CCOP(=O)(OCC)C(C)NC(=O)N(CCCl)N=O > NOCAS_M122 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 315.69102 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 2.4670 -2.8205 0.0000 N 0 0 3.5033 -3.4255 0.0000 O 0 0 1.4251 -3.4159 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 10 17 1 0 17 18 2 0 17 19 1 0 M END > ON(=O)c1ccc2[nH]c3c(cccc3c2c1)N(=O)O > 3062-57-5 > CCRIS > 1 > . > HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993 > 0 > 1 > 0 > 0 > 261.23343 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(O)C(=O)O > NOCAS_M440 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 90.07794 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -12.5399 -3.0010 0.0000 O 0 0 -11.4998 -3.5995 0.0000 C 0 0 -11.4984 -4.7995 0.0000 O 0 0 -10.2014 -2.8467 0.0000 C 0 0 -10.2010 -1.3467 0.0000 C 0 0 -8.9018 -0.5970 0.0000 C 0 0 -7.6029 -1.3473 0.0000 C 0 0 -6.3014 -0.5998 0.0000 C 0 0 -5.0029 -1.3524 0.0000 N 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 O 0 0 -7.6033 -2.8473 0.0000 C 0 0 -8.9025 -3.5970 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 21 1 0 21 13 1 0 21 22 2 0 22 10 1 0 22 23 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > OC(=O)c1ccc(C=Nn2nnc3c4ccccc4nc3c2O)cc1 > 139953-77-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 333.30093 > CV1 $$$$ SciTegic02060916132D 25 25 0 0 0 0 999 V2000 20.4723 -10.4261 0.0000 C 0 0 19.7650 -9.4568 0.0000 C 0 0 18.2726 -9.6158 0.0000 C 0 0 17.3879 -8.4035 0.0000 C 0 0 15.8955 -8.5625 0.0000 C 0 0 15.0108 -7.3501 0.0000 C 0 0 13.5185 -7.5092 0.0000 C 0 0 12.6338 -6.2968 0.0000 C 0 0 11.1414 -6.4558 0.0000 C 0 0 10.2567 -5.2435 0.0000 C 0 0 8.7644 -5.4025 0.0000 C 0 0 7.8797 -4.1902 0.0000 C 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 C 0 0 -3.1255 -2.0835 0.0000 C 0 0 -3.8329 -3.0529 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > CCCCCCCCCCCCCCCCCC1=NCCN1CCO > 95-19-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 352.59756 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Nc1cccc(c1)c2ccccc2 > 2243-47-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 169.22244 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > ONC(=O)c1ccccc1 > 495-18-1 > VITIC > 1 > BENZHYDRO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 137.13597 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 M END > NCCN1CCNCC1 > 140-31-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 129.20339 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Cl 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.9082 3.7448 0.0000 C 0 0 -3.9127 4.9448 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 13 14 1 0 M END > Cc1ccc(cc1)N(CCCl)CCCl > 1204-68-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 232.1495 > CV1 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 9.1092 5.0603 0.0000 O 0 0 8.2749 4.1977 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 6.5139 5.7172 0.0000 O 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 24 5 1 0 24 15 1 0 M END > OC1C=Cc2c(C1O)c3ccccc3c4cc5ccccc5cc24 > 132172-58-8 > CCRIS > 1 > . > KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990 > 0 > 1 > 0 > 0 > 312.36124 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 3.0250 6.1668 0.0000 C 0 0 2.4327 5.1232 0.0000 O 0 0 3.1918 3.8285 0.0000 C 0 0 4.3918 3.8370 0.0000 O 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 5 1 0 M END > COC(=O)c1cc2ccc3cccnc3c2[nH]1 > 146724-32-5 > CCRIS > 0 > . > FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):15 13-1528, 1992 > 0 > 0 > 0 > 1 > 226.23069 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.8773 -3.1970 0.0000 O 0 0 -3.5565 -2.2077 0.0000 N 0 0 -4.7528 -2.3016 0.0000 O 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 14 1 0 M END > ON(=O)c1ccc2ccc3cccc4c5CCCCc5c1c2c34 > 120812-46-6 > CCRIS > 1 > . > FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989 > 0 > 1 > 0 > 0 > 303.35448 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 M END > Clc1cc(Cl)c(Cl)c(Cl)c1Cl > 608-93-5 > VITIC > 0 > PENTACLBE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 250.33714 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.1517 0.8676 0.0000 O 0 0 -10.1554 1.9823 0.0000 C 0 0 -9.4054 3.2814 0.0000 C 0 0 -7.9382 2.9695 0.0000 C 0 0 -11.6458 1.8288 0.0000 N 0 0 -12.3497 2.8006 0.0000 O 0 0 -12.1358 0.7334 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 2 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc(cc1)C(=O)NN=Cc2oc(cc2)N(=O)O > 965-52-6 > CCRIS > 1 > . > DAYAN,J, DEGUINGAND,S AND TRUZMAN,C, STUDY OF THE MUTAGENIC ACTIVITYOF 6 HEPATOTOXIC PHARMACEUTICAL DRUGS IN THE SALMONELLA TYPHIMURIUM MICROSOMETEST, AND THE HGPRT AND SODIUM-POTASSIUM ATPASE SYSTEM IN CULTURED MAMMALIANCELLS, MUTAT. RES. 157(1):1-12, 1985 > 0 > 0 > 0 > 0 > 277.23284 > CV4 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 N 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -5.1925 -3.0071 0.0000 C 0 0 -6.4915 -3.7571 0.0000 C 0 0 -7.7928 -3.0094 0.0000 N 0 0 -9.0915 -3.7617 0.0000 C 0 0 -10.1319 -3.1639 0.0000 O 0 0 -9.0893 -4.9617 0.0000 C 0 0 -6.4914 -5.2571 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -2.8541 -5.8570 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 10 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 2 0 22 23 1 0 23 24 2 0 24 15 1 0 24 25 1 0 M END > CC(=O)Nc1ccc(C)c(c1)N=N(O)c2cc(NC(=O)C)ccc2C > 138805-32-0 > CCRIS > 0 > . > SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINIT ROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991 > 0 > 0 > 0 > 0 > 342.39227 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -2.9068 1.8976 0.0000 C 0 0 -1.7200 1.7200 0.0000 C 0 0 -1.1500 0.3000 0.0000 C 0 0 0.0360 0.1169 0.0000 O 0 0 -2.1200 -0.8800 0.0000 O 0 0 -1.5600 -2.2900 0.0000 C 0 0 -2.4600 -3.5300 0.0000 C 0 0 -1.5600 -4.7600 0.0000 C 0 0 -0.1100 -4.2900 0.0000 N 0 0 1.3400 -4.7800 0.0000 C 0 0 2.2300 -3.5900 0.0000 C 0 0 1.3300 -2.3100 0.0000 C 0 0 1.9900 -0.9400 0.0000 C 0 0 1.1300 0.3100 0.0000 O 0 0 1.8100 1.6900 0.0000 C 0 0 3.0050 1.7997 0.0000 O 0 0 0.9000 2.9100 0.0000 C 0 0 0.2116 3.8929 0.0000 C 0 0 2.0995 2.9460 0.0000 O 0 0 -0.7600 2.9100 0.0000 C 0 0 -0.2755 1.8121 0.0000 C 0 0 -1.9587 2.9667 0.0000 O 0 0 -0.1100 -2.7600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 2 1 0 20 21 1 0 20 22 1 0 12 23 1 0 23 6 1 0 23 9 1 0 M END > CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23 > 315-22-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 325.35692 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 8 18 1 0 18 19 2 0 19 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(cc2)N=O)cc1 > 135673-14-2 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 1 > 0 > 1 > 256.25668 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 2.8608 1.3502 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 M END > CN(O)(CCCl)CCCl > 302-70-5 > EPA1 > 1 > CHLNOXHCL;MECLAMIOX > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 174.06882 > CV3 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 M END > Cc1ccc2[nH]nnc2c1 > 136-85-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 133.15057 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1c(NO)cc(NO)cc1N(=O)O > 185376-54-9 > CCRIS > 1 > . > PADDA,RS WANG,CY HUGHES,JB AND BENNETT,GN, MUTAGENICITY OFTRINITROTOLUENE AND METABOLITES FORMED DURING ANAEROBIC DEGRADATION BYCLOSTRIDIUM ACETOBUTYLICUM ATCC 824, ENVIRON. TOXICOL. CHEM. 19(12):2871 -2875,2000 > 0 > 1 > 0 > 0 > 201.17994 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 6.9082 2.4146 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 4.8208 1.3475 0.0000 O 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 5.4418 -8.3431 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 2 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > CCOC(=O)c1[nH]c2ccccc2c1N=Cc3ccc(C)cc3 > 143603-81-0 > CCRIS > 0 > . > LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICO L. 10(3):151-154,1993 > 0 > 0 > 0 > 0 > 306.35842 > CV3 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -1.2991 8.2500 0.0000 C 0 0 -0.0001 7.5000 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 M END > N1C2C1c3cc4c(ccc5ccccc45)cc3c6ccccc26 > 71382-49-5 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 293.3612 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 7.6431 -0.8202 0.0000 C 0 0 6.6108 -1.4320 0.0000 O 0 0 5.3021 -0.6973 0.0000 C 0 0 5.2880 0.5026 0.0000 O 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > COC(=O)C1OC1c2ccccc2 > 19190-80-8 > CCRIS > 1 > . > RIETVELD,EC, VAN GASTEL,FJC, SEUTTER-BERLAGE,F AND ZWANENBURG,B,GLUTATHIONE CONJUGATION AND BACTERIAL MUTAGENICITY OF RACEMIC ANDENANTIOMERICALLY PURE CIS- AND TRANS- METHYL EPOXYCINNAMATES, ARCH. TOX ICOL.61(5):366-372, 1988 > 0 > 0 > 0 > 1 > 178.1846 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 M END > CN(C)C1CCCCC1 > 98-94-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 127.22727 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CC(Br)C(=O)Nc1ccccc1 > 42308-20-3 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 228.08579 > CV3 $$$$ SciTegic02060916132D 40 43 0 0 0 0 999 V2000 3.6193 9.1005 0.0000 O 0 0 3.6190 10.3005 0.0000 C 0 0 4.6583 10.9003 0.0000 O 0 0 2.3211 11.0488 0.0000 C 0 0 2.1552 12.5396 0.0000 C 0 0 0.6861 12.8425 0.0000 S 0 0 -0.0559 11.5388 0.0000 C 0 0 0.9590 10.4517 0.0000 N 0 0 0.6590 8.9812 0.0000 C 0 0 -0.4793 8.6014 0.0000 O 0 0 1.7819 7.9854 0.0000 C 0 0 1.4819 6.5149 0.0000 C 0 0 2.6048 5.5191 0.0000 S 0 0 2.3048 4.0485 0.0000 S 0 0 3.4277 3.0528 0.0000 C 0 0 3.1277 1.5822 0.0000 C 0 0 4.2506 0.5865 0.0000 C 0 0 5.3890 0.9663 0.0000 O 0 0 3.9511 -0.8815 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 S 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 6.4437 -1.8466 0.0000 C 0 0 7.1461 -2.8196 0.0000 O 0 0 6.9354 -0.7520 0.0000 O 0 0 -1.5465 11.3639 0.0000 C 0 0 -2.3412 12.6383 0.0000 C 0 0 -3.8401 12.5823 0.0000 C 0 0 -4.5411 11.2562 0.0000 C 0 0 -3.7431 9.9860 0.0000 C 0 0 -2.2442 10.0420 0.0000 C 0 0 -1.6055 9.0261 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 20 31 1 0 31 32 2 0 31 33 1 0 7 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 39 40 1 0 M END > OC(=O)C1CSC(N1C(=O)CCSSCCC(=O)N2C(CSC2c3ccccc3O)C(=O)O)c4ccccc4O > 96687-77-3 > CCRIS > 0 > SA-687 > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986 > 0 > 0 > 0 > 0 > 624.76912 > CV2 $$$$ SciTegic02060916132D 43 50 0 0 0 0 999 V2000 -3.0612 3.3275 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -4.3376 1.3839 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 -5.6744 -0.6846 0.0000 C 0 0 -6.6816 -0.0323 0.0000 O 0 0 -5.7516 -2.1835 0.0000 N 0 0 -7.0877 -2.8669 0.0000 C 0 0 -7.1491 -4.0653 0.0000 C 0 0 -7.1139 -1.4111 0.0000 O 0 0 -8.5564 -1.1105 0.0000 C 0 0 -7.8393 -0.1484 0.0000 O 0 0 -9.3016 0.2695 0.0000 C 0 0 -8.7720 1.6599 0.0000 C 0 0 -9.9685 2.6205 0.0000 C 0 0 -11.2078 1.8008 0.0000 C 0 0 -10.7962 0.3411 0.0000 N 0 0 -11.5966 -0.9195 0.0000 C 0 0 -12.7962 -0.8853 0.0000 O 0 0 -10.8111 -2.3279 0.0000 C 0 0 -11.5243 -3.6474 0.0000 C 0 0 -13.0245 -3.6914 0.0000 C 0 0 -13.7394 -5.0100 0.0000 C 0 0 -15.2389 -5.0503 0.0000 C 0 0 -16.0235 -3.7719 0.0000 C 0 0 -15.3086 -2.4532 0.0000 C 0 0 -13.8092 -2.4129 0.0000 C 0 0 -9.3495 -2.2918 0.0000 N 0 0 -8.4042 -3.4382 0.0000 C 0 0 -8.6846 -4.6050 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 6 1 0 16 17 2 0 17 9 1 0 17 12 1 0 4 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 26 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 33 41 1 0 41 24 1 0 41 42 1 0 42 21 1 0 42 43 2 0 M END > CN1CC(C=C2C1Cc3c[nH]c4cccc2c34)C(=O)NC5(C)OC6(O)C7CCCN7C(=O)C(Cc8ccccc8)N6C5=O > NOCAS_M314 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 581.66149 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 8 16 2 0 16 4 1 0 M END > ON(=O)c1ccc2c(Cc3ccccc23)c1 > 607-57-8 > CCRIS > 1 > . > WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 213.23193 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 2 1 0 7 8 2 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CN1C(CC(O)C1=O)c2cccnc2 > 34834-67-8 > CCRIS > 0 > . > DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995 > 0 > 0 > 0 > 0 > 192.21447 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CC(=O)Nc1ccc(cc1)C(=O)C=Cc2ccccc2 > 19337-19-0 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 265.3065 > CV3 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 5.3959 -1.2130 0.0000 O 0 0 5.0302 -0.0701 0.0000 N 0 0 5.8374 0.8178 0.0000 O 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 4 1 0 18 19 2 0 19 7 1 0 19 14 1 0 M END > ON(=O)c1ccc2c3ccccc3c4cccc1c24 > 892-21-7 > CCRIS > 1 > . > WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES , MUTAT. RES.394(1-3):103-112, 1997 > 0 > 1 > 0 > 0 > 249.26403 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CCCCCCCCC > 111-84-2 > VITIC > 0 > NONANE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.25509 $$$$ SciTegic02060916132D 28 27 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 N 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 15.5999 -1.2000 0.0000 N 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 O 0 0 16.8999 1.9500 0.0000 O 0 0 9.1030 2.2508 0.0000 C 0 0 8.0648 2.8526 0.0000 O 0 0 10.4038 2.9994 0.0000 N 0 0 10.4069 4.5002 0.0000 C 0 0 11.7077 5.2488 0.0000 C 0 0 11.7102 6.4488 0.0000 O 0 0 12.7459 4.6470 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 11 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > CCN(CC)C(=S)SSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O > 128531-59-9 > CCRIS > 0 > . > LEE,BH, LEE,S, KIM,YS, BERTRAM,B AND WIESSLER,M, MIXED DISULFIDES FROMDISULFIRAM INHIBIT THE BENZO[A]PYRENE INDUCED MUTAGENESIS, MUTAT. RES.371(3-4):215-220, 1996 > 0 > 0 > 0 > 0 > 454.58513 > CV3 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 O 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 O 0 0 -6.7379 -3.6166 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 1 0 20 21 2 0 21 12 1 0 11 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CC(=O)Oc1ccc(cc1)C(c2ccc(OC(=O)C)cc2)c3ccccn3 > 603-50-9 > VITIC > 0 > BISACODYL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 361.39056 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -5.1799 5.2703 0.0000 S 0 0 -5.1879 4.0704 0.0000 O 0 0 -6.2154 5.8768 0.0000 O 0 0 -6.2230 4.6770 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 18 13 1 0 5 19 1 0 19 20 2 0 20 2 1 0 19 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 M END > Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(c1)S(=O)(=O)O > 5850-89-5 > CCRIS > 0 > . > MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990 > 0 > 1 > 0 > 1 > 342.36905 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 -2.3447 -3.1374 0.0000 C 0 0 -1.3074 -3.7406 0.0000 N 0 0 -0.0048 -2.9950 0.0000 C 0 0 1.2926 -3.7495 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5030 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8934 -3.7569 0.0000 C 0 0 5.1961 -3.0132 0.0000 C 0 0 6.4915 -3.7695 0.0000 C 0 0 6.4843 -5.2694 0.0000 C 0 0 5.1817 -6.0132 0.0000 C 0 0 3.8862 -5.2570 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 7 1 0 5 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CNCCN(Cc1ccc(OC)cc1)c2ccccn2 > 104499-47-0 > CCRIS > 0 > . > HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1 ):97:106,1987 > 0 > 0 > 0 > 0 > 271.35744 > CV3 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.2393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 M END > CCCOC=CC=CC=CC=CC=CCC > 139953-95-0 > CCRIS > 1 > . > VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1 992 > 0 > 0 > 1 > 1 > 218.33458 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 6.2100 -4.1062 0.0000 C 0 0 5.5026 -3.1368 0.0000 O 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 7 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > COCC(O)Cn1ccnc1N(=O)O > 13551-87-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 203.19582 > CV4 $$$$ SciTegic02060916132D 34 34 0 0 0 0 999 V2000 17.9394 -1.3207 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -5.2156 -10.4976 0.0000 C 0 0 -5.2187 -11.9984 0.0000 C 0 0 -6.5195 -12.7469 0.0000 C 0 0 -6.5226 -14.2478 0.0000 C 0 0 -7.8234 -14.9963 0.0000 C 0 0 -7.8259 -16.1963 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC > 3648-20-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 474.71559 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 O 0 0 19.4998 0.7500 0.0000 C 0 0 20.5393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 M END > CCC=CC=CC=CC=CC=COCC(O)CO > 89300-15-2 > CCRIS > 1 > . > GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1): 75-83, 1987 > 0 > 1 > 1 > 1 > 250.33338 > TRAIN $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(Cl)C(=C)C > 5166-35-8 > CCRIS > 1 > . > WAALKES,MP, KOVATCH,R AND REHM,S, EFFECT OF CHRONIC DIETARY ZINCDEFICIENCY ON CADMIUM TOXICITY AND CARCINOGENESIS IN THE MALE WISTAR [HSD:(WI)BR] RAT TOXICOL. APPL. PHARMACOL. 108:448-456, 1991 & EDER ,E, NEUDECKER,T,LUTZ,D AND HENSCHLER,D, CORRELATION OF ALKYLATING AND MUTAGENIC ACTIVITIES OFALLYL AND ALLYLIC COMPOUNDS: STANDARD OF ALKYLATION TEST VS. KINETICINVESTIGATION, CHEM. BIOL. INTERACT. 38 :303-315, 1982 > 0 > 0 > 0 > 1 > 104.57796 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 -4.9506 0.8952 0.0000 O 0 0 -3.9141 2.6966 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > COc1c(C(=O)O)c(O)nc2ccccc12 > 523-61-5 > CCRIS > 0 > . > KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999 > 0 > 0 > 0 > 0 > 219.19346 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CC(N)Cc1ccccc1 > 60-13-9 > CCRIS > 0 > AMPHETAMI;AMPHETASP;AMPHETAMP;AMPHETAMS;DEXAMPHTA;LEVAMPSUC > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987 > 0 > 0 > 0 > 0 > 135.20622 > CV1 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 M END > O=C1CCC(=O)O1 > 108-30-5 > VITIC > 0 > GAN-119;MVE-1;SUCCINICA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 100.07275 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > ON(=Nc1ccccc1)c2ccccc2 > 495-48-7 > EPA3 > 1 > AZOXYBENZ > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 200.23648 > CV4 $$$$ SciTegic02060916132D 60 66 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2722 -3.5199 0.0000 O 0 0 4.5730 -4.2685 0.0000 C 0 0 4.5783 -5.7685 0.0000 C 0 0 5.8799 -6.5140 0.0000 C 0 0 7.1763 -5.7595 0.0000 C 0 0 8.4802 -6.5027 0.0000 O 0 0 9.7763 -5.7460 0.0000 C 0 0 11.0805 -6.4869 0.0000 C 0 0 12.3744 -5.7279 0.0000 C 0 0 13.4177 -6.3207 0.0000 O 0 0 12.3640 -4.2280 0.0000 C 0 0 13.6570 -3.4659 0.0000 O 0 0 13.6444 -1.9652 0.0000 C 0 0 12.3377 -1.2286 0.0000 O 0 0 12.3221 0.2713 0.0000 C 0 0 11.2767 0.8605 0.0000 C 0 0 13.6133 1.0348 0.0000 C 0 0 14.9200 0.2983 0.0000 C 0 0 14.9356 -1.2016 0.0000 C 0 0 15.9810 -1.7908 0.0000 N 0 0 13.6009 2.2347 0.0000 O 0 0 11.0598 -3.4870 0.0000 C 0 0 11.0515 -2.2870 0.0000 C 0 0 9.7660 -4.2460 0.0000 O 0 0 7.1711 -4.2595 0.0000 C 0 0 8.2083 -3.6559 0.0000 C 0 0 5.8695 -3.5140 0.0000 O 0 0 5.8820 -8.0148 0.0000 N 0 0 4.8440 -8.6169 0.0000 C 0 0 6.9222 -8.6130 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 2 3 24 25 1 0 25 19 1 0 25 26 2 0 23 27 1 0 17 28 1 0 28 29 1 0 28 30 1 0 30 13 1 0 11 31 1 0 31 32 1 0 31 33 1 0 33 8 1 0 10 34 1 0 34 35 1 0 34 36 1 0 6 37 1 0 37 38 2 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 48 50 2 0 50 43 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 40 2 0 53 54 1 0 54 55 2 0 55 37 1 0 55 56 1 0 56 3 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 M END > CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4OC(C)C(=CC4=N)O)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5C1C(=O)OC > 69245-38-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 840.86608 > CV5 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 0.3565 -8.9122 0.0000 C 0 0 1.0600 -9.8842 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 2 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CC(C)(C)CNC(=O)C=Cc1oc(cc1)N(=O)O > 97461-41-1 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 254.28231 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Cc1cccc2ccccc12 > 90-12-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.1971 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 M END > CCOC(=O)C(N)CS > 3411-58-3 > CCRIS > 1 > CYSTEINET > STARK,AA, ARAD,A, SISKINDOVICH,S, PAGANO,DA AND ZEIGER,E, EFFECT OF PHON MUTAGENESIS BY THIOLS IN SALMONELLA TYPHIMURIUM TA102, MUTAT. RES.224(1):89-94, 1989 > 0 > 0 > 0 > 0 > 149.21133 > CV4 $$$$ SciTegic02060916132D 12 14 0 0 0 0 999 V2000 2.2688 -1.0186 0.0000 O 0 0 2.7318 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 0.7408 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 O 0 0 -1.6669 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 1 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 7 1 0 M END > O1C=CC2C1Oc3ccccc23 > 53737-95-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 1 > 1 > 160.16932 > TRAIN $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.6472 3.5953 0.0000 Cl 0 0 -2.6100 4.1985 0.0000 Cl 0 0 -1.5689 3.6022 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 8 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > Clc1ccc(cc1)C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl > 50-29-3 > VITIC > 0 > DDT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 354.48626 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 6.5159 3.9883 0.0000 C 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 7.5616 4.5766 0.0000 O 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 9 25 1 0 25 26 2 0 26 6 1 0 M END > CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 > 53478-38-9 > EPA1 > 1 > AMSA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 363.43288 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 S 0 0 1.3000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > NC(=S)N > 62-56-6 > VITIC > 0 > THIOUREA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 76.12085 > TRAIN $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Nc1ccc(Cl)cc1N > 95-83-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 142.58618 > TRAIN $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -1.7849 -6.6994 0.0000 C 0 0 -0.7488 -6.0941 0.0000 O 0 0 -0.7554 -4.5938 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 1.8375 -1.5721 0.0000 C 0 0 1.8375 0.0000 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 4.1650 0.0225 0.0000 C 0 0 3.1442 2.1642 0.0000 C 0 0 1.8375 2.9400 0.0000 C 0 0 0.5308 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 -2.0621 2.1642 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -2.0621 0.6533 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 1.8380 -4.5559 0.0000 O 0 0 1.8505 -5.7558 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 16 2 0 20 21 1 0 21 6 1 0 21 22 2 0 22 9 1 0 22 14 1 0 7 23 2 0 23 3 1 0 23 24 1 0 24 25 1 0 M END > COc1ccc2c(cc3N(C)CCc4cc5OCOc5c2c34)c1OC > 77784-22-6 > EPA1 > 1 > DR0015287 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 337.36916 > CV4 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 -5.2030 4.9560 0.0000 O 0 0 -5.2049 3.7560 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 7.7926 3.7459 0.0000 O 0 0 7.7928 5.2467 0.0000 C 0 0 9.0922 5.9977 0.0000 C 0 0 9.0924 7.1977 0.0000 O 0 0 6.4907 1.4949 0.0000 C 0 0 7.7878 0.7397 0.0000 O 0 0 7.7832 -0.7611 0.0000 C 0 0 9.0802 -1.5163 0.0000 C 0 0 9.0766 -2.7163 0.0000 O 0 0 5.1905 0.7469 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 9 1 0 15 16 2 0 16 5 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 25 30 2 0 30 17 1 0 12 31 1 0 M END > OCCOc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(OCCO)c(OCCO)c3)O > 23077-88-5 > CCRIS > 0 > . > MARZIN,D, VO PHI,H, OLIVIER,P AND SAUZIERES,J, STUDY OF MUTAGENICACTIVITY OF TROXERUTIN, A FLAVONOID DERIVATIVE, TOXICOL. LETT. 35(2-3):297-305,1987 > 0 > 1 > 0 > 1 > 434.39337 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > O=Nc1ccc(cc1)c2ccccc2 > 10125-76-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 183.20596 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 4 8 1 0 8 9 1 0 9 10 2 0 M END > C=CCN(CC=C)CC=C > 102-70-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 137.2221 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > ClC(Cl)C(=O)Cl > 79-36-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 147.38774 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 O 0 0 6.2364 -0.8963 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6098 3.0009 0.0000 O 0 0 3.6534 3.5933 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 6 1 0 20 21 2 0 21 3 1 0 M END > COc1ccc2Oc3cc(OC)cc(OC)c3C(=O)c2c1 > 3722-54-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 286.27936 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(=O)c1ccccn1 > 1122-62-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 121.13658 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CC(=O)ON(OCc1ccc(cc1)N(=O)O)C(=O)c2ccccc2 > 139259-98-6 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 1 > 0 > 0 > 332.30804 > CV3 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -1.3071 -9.7511 0.0000 S 0 0 -2.3459 -10.3518 0.0000 O 0 0 -0.2676 -10.3508 0.0000 O 0 0 -1.3065 -10.9511 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0983 3.7436 0.0000 S 0 0 -10.1379 3.1442 0.0000 O 0 0 -9.0979 4.9436 0.0000 O 0 0 -10.1372 4.3440 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 6 21 1 0 21 22 2 3 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 M END > Nc1cc(N)c(cc1N=Nc2ccc(cc2)S(=O)(=O)N)N=Nc3ccc(cc3)S(=O)(=O)N > 8062-14-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 474.51672 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 3 9 10 3 0 M END > COC(=O)C(C)CN=N#N > 84506-41-2 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 143.14385 > CV4 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 1.9050 -5.0430 0.0000 C 0 0 3.3017 -4.4961 0.0000 O 0 0 2.1631 -3.6451 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 16 1 0 M END > C1OC1c2cc3c4ccccc4ccc3c5ccccc25 > 66842-41-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 270.32456 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 M END > O=NN1CCCCC1 > 100-75-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 114.1457 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5447 5.2243 0.0000 C 0 0 2.3048 4.0485 0.0000 S 0 0 3.4277 3.0528 0.0000 C 0 0 3.1277 1.5822 0.0000 C 0 0 4.2506 0.5865 0.0000 C 0 0 5.3890 0.9663 0.0000 O 0 0 3.9511 -0.8815 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 S 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 6.4437 -1.8466 0.0000 C 0 0 7.1461 -2.8196 0.0000 O 0 0 6.9354 -0.7520 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 8 19 1 0 19 20 2 0 19 21 1 0 M END > CSCCC(=O)N1C(CSC1c2ccccc2O)C(=O)O > 83473-93-2 > CCRIS > 0 > SA-738 > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986 > 0 > 0 > 0 > 0 > 327.41907 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 4.3918 3.8370 0.0000 O 0 0 3.1918 3.8285 0.0000 N 0 0 2.5849 4.8637 0.0000 O 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 O 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 -4.5534 -2.1111 0.0000 N 0 0 -5.8573 -1.3680 0.0000 C 0 0 -7.1533 -2.1249 0.0000 C 0 0 -8.1959 -1.5307 0.0000 Cl 0 0 -4.5485 -3.6119 0.0000 C 0 0 -5.8453 -4.3674 0.0000 C 0 0 -5.8414 -5.5674 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 4 2 0 11 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 M END > ON(=O)c1oc2ccc3cc(ccc3c2c1)N(CCCl)CCCl > 101688-02-2 > CCRIS > 1 > . > CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUT AT. RES.280(1):9-15, 1992 > 0 > 1 > 0 > 0 > 355.21583 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 N 0 0 1.3070 5.2502 0.0000 N 0 0 1.3094 6.4502 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 3 0 4 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 2 1 0 13 14 1 0 M END > OC1OC(CN=N#N)C(O)C(O)C1O > 138331-98-3 > CCRIS > 1 > . > JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIM ILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991 > 0 > 1 > 0 > 0 > 205.16863 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 F 0 0 5.2000 -1.2000 0.0000 F 0 0 6.2391 -0.6002 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > FC(F)OC(Cl)C(F)(F)F > 26675-46-7 > EPA2 > 0 > ISOFLURAN > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 184.49239 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 M END > Nc1ccc(cc1)S(=O)(=O)O > 121-57-3 > VITIC > 0 > CERANIL;SULFANIFE;SULFANILT;SULFANALU;SUNILATEZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 173.18968 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.6024 7.2012 0.0000 Cl 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 3 9 2 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2 > 155164-60-6 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 339.5823 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 M END > CCCCCCCCCc1ccc(O)cc1 > 104-40-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 220.35045 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8911 -1.5017 0.0000 N 0 0 3.8894 -2.7017 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 8 15 1 0 15 16 2 0 M END > COc1cc2CCN(Cc2cc1OC)N=O > 37597-20-9 > CCRIS > 1 > . > SENG,D, MCCONNELL,B AND MOWER,HF, SYNTHESIS, CHARACTERIZATION ANDMUTAGENICITY OF 2-NITROSO-6,7-DIMETHOXYTETRAHYDROISOQUINOLINE, CANCER LETT.49(1):1-7, 1990 > 0 > 1 > 0 > 1 > 222.24046 > CV1 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -6.4562 2.0690 0.0000 C 0 0 -5.2576 2.0122 0.0000 C 0 0 -4.5686 0.6789 0.0000 C 0 0 -3.0694 0.6079 0.0000 C 0 0 -2.4213 1.6178 0.0000 O 0 0 -2.3805 -0.7254 0.0000 O 0 0 -0.8800 -0.8100 0.0000 C 0 0 -0.4600 0.6500 0.0000 C 0 0 0.9600 1.4400 0.0000 C 0 0 2.3100 0.9700 0.0000 O 0 0 2.8400 -0.1500 0.0000 C 0 0 3.7600 -1.0000 0.0000 C 0 0 3.4800 -2.2300 0.0000 C 0 0 4.3704 -3.0345 0.0000 C 0 0 2.2900 -2.6000 0.0000 C 0 0 2.0230 -3.7699 0.0000 O 0 0 1.3700 -1.7500 0.0000 C 0 0 1.6500 -0.5300 0.0000 C 0 0 1.1640 0.5672 0.0000 C 0 0 0.3600 0.0000 0.0000 C 0 0 -0.2981 -1.0034 0.0000 C 0 0 0.4500 2.8500 0.0000 C 0 0 -0.4900 4.0300 0.0000 C 0 0 0.9900 4.2600 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 11 1 0 18 19 1 0 18 20 1 0 20 7 1 0 20 21 1 0 20 22 1 0 22 9 1 0 22 23 1 0 23 24 1 0 24 22 1 0 M END > CC=CC(=O)OC1CC2OC3C=C(C)C(=O)CC3(C)C1(C)C24CO4 > 6379-69-7 > CCRIS > 0 > . > HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENON OLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992 > 0 > 1 > 0 > 1 > 332.39085 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 4.1059 -5.6350 0.0000 C 0 0 4.8111 -4.6641 0.0000 C 0 0 6.0045 -4.7897 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 3.3615 1.3842 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 4 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 6 21 1 0 21 22 2 0 21 23 1 0 M END > CC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)N(=O)O > 52101-49-2 > CCRIS > 1 > . > ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986 > 0 > 0 > 0 > 0 > 309.316 > CV5 $$$$ SciTegic02060916132D 36 40 0 0 0 0 999 V2000 -2.7135 4.0825 0.0000 C 0 0 -2.7473 2.8830 0.0000 C 0 0 -3.7756 2.2643 0.0000 C 0 0 -2.7473 1.3906 0.0000 C 0 0 -1.4245 0.6784 0.0000 C 0 0 0.0000 1.3906 0.0000 C 0 0 1.1532 0.6444 0.0000 C 0 0 2.4760 1.3906 0.0000 C 0 0 2.4760 2.8830 0.0000 C 0 0 3.5033 2.2628 0.0000 C 0 0 1.1532 3.5953 0.0000 C 0 0 1.1532 5.1216 0.0000 C 0 0 2.5099 5.8338 0.0000 C 0 0 3.7988 5.0877 0.0000 C 0 0 5.1216 5.7999 0.0000 C 0 0 4.0984 6.4269 0.0000 C 0 0 5.1555 7.2923 0.0000 C 0 0 6.4783 8.0046 0.0000 C 0 0 6.5085 9.2042 0.0000 O 0 0 7.7672 7.2245 0.0000 C 0 0 8.8125 7.8137 0.0000 O 0 0 7.7672 5.7321 0.0000 C 0 0 7.7157 4.5332 0.0000 C 0 0 6.4104 5.0198 0.0000 C 0 0 6.3765 3.5274 0.0000 C 0 0 5.0537 2.8152 0.0000 C 0 0 3.7649 3.5614 0.0000 C 0 0 4.8160 4.1403 0.0000 C 0 0 9.2257 5.9936 0.0000 C 0 0 9.6592 7.1125 0.0000 O 0 0 9.9784 5.0589 0.0000 O 0 0 0.0000 2.8830 0.0000 C 0 0 -1.4245 3.6292 0.0000 C 0 0 -0.0581 -0.1088 0.0000 C 0 0 -1.1185 -0.6707 0.0000 O 0 0 0.9584 -0.7465 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 15 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 9 1 0 27 14 1 0 27 28 1 0 22 29 1 0 29 30 2 0 29 31 1 0 11 32 1 0 32 6 1 0 32 33 1 0 33 2 1 0 6 34 1 0 34 35 2 0 34 36 1 0 M END > CC1(C)CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(=O)O)C2C1)C(=O)O > 599-07-5 > CCRIS > 0 > . > CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, LACK OFMUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA BIOCHIM. POL. 40(1):74-76,1993 > 0 > 0 > 0 > 0 > 502.68263 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 6 1 0 18 19 2 0 19 3 1 0 M END > COc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1 > 491-64-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 258.2262 > CV2 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8933 -0.7554 0.0000 C 0 0 -2.8522 -1.3521 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 O 0 0 -9.0947 5.2471 0.0000 C 0 0 -8.0544 5.8453 0.0000 O 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.6472 3.5953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 19 25 1 0 25 26 2 0 26 16 1 0 12 27 1 0 27 28 1 0 M END > CCC(=O)Oc1ccc(cc1)C(=C(CC)c2ccc(OC(=O)CC)cc2)CC > 130-80-3 > CCRIS > 0 > DIETHYLSD > INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981 > 0 > 0 > 0 > 0 > 380.47671 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > NC(=O)C=Cc1oc(cc1)N(=O)O > 710-25-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 184.14941 > CV4 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -3.6307 0.6000 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 1.2957 -3.7637 0.0000 N 0 0 2.5875 -4.5252 0.0000 C 0 0 2.5739 -6.0251 0.0000 C 0 0 1.2681 -6.7633 0.0000 C 0 0 1.2572 -7.9633 0.0000 O 0 0 -0.0241 -6.0016 0.0000 C 0 0 -0.0105 -4.5016 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 3.6338 -2.0910 0.0000 F 0 0 2.5914 0.0000 0.0000 C 0 0 1.2957 0.7482 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 2.3381 2.8392 0.0000 O 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 -1.2957 0.7482 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 -0.0031 4.5117 0.0000 C 0 0 -1.0432 5.1102 0.0000 O 0 0 1.0351 5.1135 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 7 1 0 6 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 3 21 22 1 0 22 2 1 0 22 23 1 0 23 5 1 0 23 17 2 0 20 24 1 0 24 25 2 0 24 26 1 0 M END > CC1CCc2c(N3CCC(O)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)O > 124858-35-1 > CCRIS > 0 > OPC-7251 > AWOGI,T, ITOH,T, SHIBAHARA,T, KANEKO,E AND TSUSHIMOTO,G, GENOTOXICITYSTUDIES OF(+/-)-9-FLUORO-6,7-DIHYDRO-8-(4-HYDROXY-1-PIPERIDYL)-5-METHYL-1-OXO-1H,5H-BENZO[I,J]QUINOLIZINE-2-CARBOXYLIC ACID (OPC-72 51), A SYNTHETIC ANTIBACTERIALAGENT, IYAKUHIN KENKYU 21(4):626-635, 1990 > 0 > 0 > 0 > 1 > 360.37944 > CV4 $$$$ SciTegic02060916132D 30 29 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 23.3998 -1.2000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.6392 0.5997 0.0000 C 0 0 28.5998 -1.2000 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 3 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 3 25 26 1 0 25 27 1 0 10 28 1 0 6 29 1 0 2 30 1 0 M END > CC(=CCCC(=CCCC(=CCCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C > 111-02-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 410.71799 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 4.0971 -5.6353 0.0000 C 0 0 4.8054 -4.6666 0.0000 N 0 0 5.9984 -4.7960 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8742 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 4.1955 0.2934 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CN(C)C1=C(C)N(C)N(C1=O)c2ccccc2 > 58-15-1 > EPA3 > 1 > ALLOPYRAB;AMINOPHEN;AMINOPASC;AMINOPHBU;AMINOPCIT;AMINOPHEC;AMINOPGEN;AMINOPGLU;AMINOPGUA;AMINOPHYD;AMPHYDSUL;AMINOPIBU;AMINOPLAC;AMINOPOXO;AMINOPPAC;AMINOPSAL;AMINOSBEN;AMINOPTHI;AMINOPHVA;CAUSYTH > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 231.29358 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 3 6 1 0 M END > CCC(=NO)C > 96-29-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 87.12036 > CV3 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 M END > Nc1nc2ccccc2s1 > 136-95-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 150.20094 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > CCCCOO > 4813-50-7 > CCRIS > 1 > . > BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992 > 0 > 0 > 1 > 1 > 90.121 > TRAIN $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.2121 3.8625 0.0000 N 0 0 0.7463 5.2884 0.0000 C 0 0 1.6265 6.5039 0.0000 C 0 0 3.1210 6.4614 0.0000 C 0 0 3.9068 7.7391 0.0000 C 0 0 3.1932 9.0585 0.0000 C 0 0 1.6938 9.1002 0.0000 C 0 0 0.9080 7.8226 0.0000 C 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.2149 3.8587 0.0000 N 0 0 -1.6377 6.4987 0.0000 C 0 0 -1.1355 7.9069 0.0000 C 0 0 -2.1078 9.0491 0.0000 C 0 0 -3.5831 8.7781 0.0000 C 0 0 -4.0862 7.3650 0.0000 C 0 0 -3.1139 6.2228 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 12 19 2 0 19 20 1 0 20 10 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > COc1cc(ccc1O)c2nc(c3ccccc3)c([nH]2)c4ccccc4 > 24777-14-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 342.39052 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 N 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 3.8926 -1.4990 0.0000 C 0 0 5.1929 -0.7510 0.0000 C 0 0 6.4908 -1.5029 0.0000 C 0 0 6.4885 -3.0029 0.0000 C 0 0 5.1883 -3.7510 0.0000 C 0 0 3.8904 -2.9990 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 6 1 0 12 13 2 0 13 2 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > Nc1nc(N)c2nc(c(N)nc2n1)c3ccccc3 > 396-01-0 > VITIC > 0 > TRIAMTERE;TRIAMTHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 253.26264 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 1.9800 -3.5800 0.0000 O 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > O1C2C1c3ccccc3c4ccccc24 > 585-08-0 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 194.2286 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -2.1100 2.2400 0.0000 C 0 0 -2.1100 1.2400 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -4.3379 1.1623 0.0000 O 0 0 -3.3000 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 1.4500 -0.8000 0.0000 C 0 0 2.4887 -1.4009 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 0.2500 1.2400 0.0000 C 0 0 -0.9200 0.5600 0.0000 C 0 0 -1.9570 -0.0438 0.0000 C 0 0 0.2968 1.5204 0.0000 C 0 0 -1.1110 1.7169 0.0000 O 0 0 -0.1511 2.8695 0.0000 C 0 0 0.6058 4.1535 0.0000 C 0 0 1.8058 4.1438 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 2 1 0 14 7 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 1 0 18 16 1 0 18 19 1 0 19 20 1 0 M END > CC1C(O)CCC2=CC(=O)C3(OC3C12C)C4OC4CO > NOCAS_M94 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 280.31629 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > BrCCOC(=O)C(=O)OCCBr > 89415-69-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 303.93331 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 4.9350 0.3883 0.0000 O 0 0 4.2400 -0.5900 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.0000 -3.2600 0.0000 C 0 0 2.4500 -3.1200 0.0000 C 0 0 1.8000 -1.7200 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 -0.3500 -0.1800 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -4.8600 -2.8000 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -2.5400 1.3200 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -0.1300 2.4500 0.0000 C 0 0 0.5700 3.4247 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 1 0 16 9 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 8 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 23 6 2 0 M END > Oc1cccc2Oc3c4C5C=COC5Oc4cc(O)c3C(=O)c12 > 30461-65-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 310.25769 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CN1=CC=C(C=C1)c2ccccc2 > 48134-75-4 > EPA1 > 0 > MPP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 171.23832 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Oc1c(Br)cc(Br)cc1Br > 118-79-6 > VITIC > 0 > BITRIBROM;TRIBRPHEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 330.79942 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 -5.9598 1.3162 0.0000 C 0 0 -4.9153 0.7255 0.0000 O 0 0 -3.6217 1.4865 0.0000 C 0 0 -3.6319 2.6865 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 O 0 0 -2.0337 -3.6184 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9982 3.0140 0.0000 C 0 0 -2.2894 3.7835 0.0000 C 0 0 -3.7138 3.3349 0.0000 O 0 0 -4.5827 4.5609 0.0000 C 0 0 -3.7016 5.7415 0.0000 O 0 0 -2.2818 5.2785 0.0000 C 0 0 -0.9835 6.0377 0.0000 C 0 0 -0.9815 7.5382 0.0000 O 0 0 0.0581 8.1376 0.0000 C 0 0 0.3253 5.2653 0.0000 C 0 0 0.3177 3.7703 0.0000 C 0 0 1.6195 3.0233 0.0000 C 0 0 1.6224 1.8233 0.0000 O 0 0 2.9176 3.7765 0.0000 O 0 0 3.9585 3.1793 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 26 16 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 M END > COC(=O)c1cc(OC)c2OCOc2c1c3c4OCOc4c(OC)cc3C(=O)OC > 73536-69-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 418.35091 > CV5 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.1182 4.3614 0.0000 O 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.5228 6.4061 0.0000 C 0 0 7.9879 7.8322 0.0000 C 0 0 6.9854 8.9480 0.0000 C 0 0 5.5178 8.6377 0.0000 C 0 0 5.0528 7.2117 0.0000 C 0 0 4.5125 9.7521 0.0000 N 0 0 3.3388 9.5022 0.0000 O 0 0 4.8826 10.8936 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 3 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 2 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 19 31 1 0 31 32 2 0 31 33 1 0 M END > Cc1c(C=NOCc2cccc(c2)N(=O)O)c3cc(ccc3n1Cc4ccccc4)N(=O)O > 150446-00-7 > CCRIS > 1 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 448.47115 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -1.5071 3.1728 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > Cc1cc2c3ccccc3cc4ccc5cccc1c5c24 > 4514-19-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV5 $$$$ SciTegic02060916132D 8 9 0 0 0 0 999 V2000 1.4439 -1.4074 0.0000 C 0 0 1.1880 0.0000 0.0000 C 0 0 0.0000 0.5483 0.0000 N 0 0 -1.5536 0.0000 0.0000 C 0 0 -1.3708 -1.4256 0.0000 C 0 0 0.1097 -0.7859 0.0000 N 0 0 0.3655 1.0418 0.0000 C 0 0 0.0000 2.1385 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 3 1 0 M END > C1CN2CCN1CC2 > 280-57-9 > EPA1 > 0 > DR9503295 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 112.17287 > CV3 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -0.2688 5.8520 0.0000 O 0 0 -2.6078 5.9988 0.0000 C 0 0 -2.6109 7.4996 0.0000 C 0 0 -1.5728 8.1014 0.0000 O 0 0 -3.9118 8.2481 0.0000 C 0 0 -3.9149 9.7490 0.0000 C 0 0 -5.2157 10.4975 0.0000 C 0 0 -5.2210 11.9975 0.0000 C 0 0 -6.5226 12.7430 0.0000 C 0 0 -7.8190 11.9885 0.0000 C 0 0 -8.8603 12.5849 0.0000 O 0 0 -7.8138 10.4885 0.0000 C 0 0 -9.1094 9.7310 0.0000 O 0 0 -9.1036 8.5310 0.0000 C 0 0 -6.5122 9.7430 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 15 1 0 5 24 2 0 24 25 1 0 25 26 2 0 26 3 1 0 26 27 1 0 M END > COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O > 458-37-7 > EPA1 > 0 > CURCUMIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 368.3799 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 2 1 0 12 13 1 0 M END > Cc1nc2ccc(N)cc2nc1C > 7576-88-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 173.21443 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 1.0011 -2.8494 0.0000 Cl 0 0 1.6500 -1.8400 0.0000 C 0 0 2.8100 -1.6100 0.0000 C 0 0 2.8100 -0.4300 0.0000 C 0 0 1.7100 -0.1900 0.0000 C 0 0 1.3000 -0.9000 0.0000 C 0 0 -0.3200 0.0000 0.0000 C 0 0 -1.0900 -0.9204 0.0000 Cl 0 0 -2.2900 -0.8000 0.0000 C 0 0 -1.8000 0.0000 0.0000 C 0 0 -2.9233 0.4222 0.0000 Cl 0 0 0.1000 0.7200 0.0000 C 0 0 0.7968 1.6969 0.0000 Cl 0 0 -0.1500 2.2900 0.0000 C 0 0 -1.2382 2.7958 0.0000 Cl 0 0 0.8084 3.0121 0.0000 Cl 0 0 -2.6915 -1.9308 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 5 1 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 1 0 14 16 1 0 9 17 1 0 M END > ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl > NOCAS_M376 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 373.31769 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 2.9693 -9.1552 0.0000 O 0 0 2.5958 -8.0148 0.0000 N 0 0 1.4214 -7.7684 0.0000 O 0 0 3.5978 -6.8975 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1200 4.3600 0.0000 C 0 0 5.5886 4.6654 0.0000 C 0 0 6.5873 3.5462 0.0000 C 0 0 6.1174 2.1217 0.0000 C 0 0 4.6488 1.8163 0.0000 C 0 0 7.1144 0.9998 0.0000 N 0 0 6.7369 -0.1393 0.0000 O 0 0 8.2897 1.2420 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 22 24 1 0 24 25 2 0 24 26 1 0 15 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 13 1 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > ON(=O)c1cccc(c1)C(=O)N=C2SN(C(=O)c3cccc(c3)N(=O)O)c4ccc(cc24)N(=O)O > 106532-77-8 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 499.45338 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 N 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -5.1924 6.0070 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 -6.4915 3.7571 0.0000 C 0 0 -5.1925 3.0070 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 5 14 1 0 14 15 1 0 14 16 2 0 16 2 1 0 M END > Nc1ccc(N=Nc2ccccc2)c(N)c1 > 532-82-1 > VITIC > 1 > CHRYSOIDI;CHRYSODCI;CHRYSOIHI;CHRYSOTCY > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 212.25048 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(O)CO > NOCAS_M326 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 76.09442 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 5.4522 1.3566 0.0000 C 0 0 6.4933 0.7599 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 12.7394 -1.3297 0.0000 O 0 0 11.6969 0.4681 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > CCC(CCCC(=O)O)COC(=O)c1ccccc1C(=O)O > 40809-41-4 > CCRIS > 0 > . > DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991 > 0 > 0 > 0 > 0 > 308.32639 > CV3 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 7.7999 -1.2000 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 8 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=O)NC(CSC(=CCl)Cl)C(=O)O > 2148-31-4 > CCRIS > 1 > . > VAMVAKAS,S, DEKANT,W, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,ENZYMATIC TRANSFORMATION OF MERCAPTURIC ACIDS DERIVED FROM HALOGENATED ALKENESTO REACTIVE AND MUTAGENIC INTERMEDIATES, BIOCHEM. PHAR MACOL. 36(17):2741-2748,1987 > 0 > 0 > 0 > 0 > 258.12226 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 M END > CC(C)COC(=O)C=C > 106-63-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.16898 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 3 1 0 M END > CCc1ccc(C=Cc2ccc(cc2)N(=O)O)cc1 > 345667-60-9 > CCRIS > 1 > . > LUDOLPH,B KLEIN,M ERDINGER,L AND BOCHE,G, THE EFFECTS OF 4'-ALKYLSUBSTITUENTS ON THE MUTAGENIC ACTIVITY OF 4-AMINO- AND 4-NITROSTILBENES INSALMONELLA TYPHIMURIUM, MUTAT. RES. 491(1-2):195-209, 2001 > 0 > 1 > 0 > 0 > 255.31167 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > Nc1c(cccc1N(=O)O)N(=O)O > 606-22-4 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 187.15336 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CC(Cl)(Cl)C(=O)O > 75-99-0 > EPA1 > 0 > DALAPON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 142.96866 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 6.0505 -1.2490 0.0000 Cl 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 Cl 0 0 5.4604 -2.2937 0.0000 Cl 0 0 4.0872 0.0320 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 6 1 0 15 16 2 0 M END > ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O > 133-07-3 > EPA1 > 1 > FOLPET > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 296.55756 > TRAIN $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 5.1887 -7.2113 0.0000 C 0 0 5.1901 -6.0113 0.0000 N 0 0 6.2302 -5.4128 0.0000 C 0 0 3.8917 -5.2586 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 O 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CN(C)CCOC(c1ccccc1)c2ccccc2 > 147-24-0 > VITIC > 0 > BIETANAUT;DIMENHYDR;DIPHENHYD;DIPHENACF;DIPHENHYA;DIPHENCAR;DIPHENHCI;DIPHHYHCL;DIPHENHLS;DIPHENHSA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 255.35474 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > C1C=Cc2c1ccc3c2ccc4ccccc34 > 219-08-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 216.27718 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 0.2948 5.8505 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 2.3730 5.8348 0.0000 O 0 0 1.3173 3.7417 0.0000 O 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 14 1 0 M END > CC(=O)OCc1c2ccccc2cc3ccccc13 > 16430-32-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 250.29186 > TRAIN $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 M END > COCCOC(=O)C=C > 3121-61-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 130.1418 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.5025 -0.7576 0.0000 C 0 0 -7.5426 -1.3561 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccccc2CO > 35282-68-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 255.31498 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > OCC=C > 107-18-6 > VITIC > 0 > ALLYALCO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 58.07913 > TRAIN $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 M END > Oc1cc(Cl)c(Cl)c(Cl)c1Cl > 4901-51-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 231.89148 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 M END > CC(=O)Nc1ccc(cc1)S(=O)(=O)Cl > 121-60-8 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 233.67202 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.8990 -0.7455 0.0000 N 0 0 -5.2003 -1.4932 0.0000 C 0 0 -6.4994 -0.7433 0.0000 C 0 0 -7.7985 -1.4932 0.0000 C 0 0 -7.7985 -2.9932 0.0000 C 0 0 -6.4995 -3.7433 0.0000 C 0 0 -5.2004 -2.9933 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 2 0 16 2 1 0 16 17 1 0 M END > Cc1c(N)ccc(N=Nc2ccccc2)c1N > 84434-42-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 226.27706 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > BrCCCCCBr > 111-24-0 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 1 > 229.9409 > CV4 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 M END > CCN > 75-04-7 > VITIC > 0 > ETHYLAMIN;JM-64 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 45.08368 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > OCCCl > 107-07-3 > VITIC > 1 > CLETHANO2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 80.51349 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCCCCCCCCCO > 112-53-8 > EPA1 > 0 > DODECANOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 186.33424 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.9834 -0.8405 0.0000 O 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 17 5 1 0 17 18 2 0 18 8 1 0 18 13 1 0 M END > O=C1C=Cc2ccc3C(=O)C=Cc4ccc1c2c34 > 1785-51-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 232.23352 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Br 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Br 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 2 1 0 M END > BrC1=C(Br)C(=O)OC1 > 149418-41-7 > CCRIS > 1 > . > LALONDE,RT AND LEO,HR, INTERACTIVE CHLORINE-BY-BROMINE ANDHYDROGEN-BY-HYDROXYL GROUP REPLACEMENT EFFECTS IN 2(5H)-FURANONE MUTAGENICITY,CHEM. RES. TOXICOL. 7(6):779-783, 1994 > 0 > 0 > 0 > 1 > 241.86548 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Nc1c(Cl)cc(Cl)cc1Cl > 634-93-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 196.46166 > CV3 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -7.7942 1.5000 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 4 1 0 22 23 1 0 23 8 1 0 23 24 2 0 24 11 1 0 24 15 1 0 M END > c1ccc2c(c1)cc3ccc4cccc5c6ccccc6c2c3c45 > 191-30-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 302.36796 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > CC(C)CNCC(C)C > 110-96-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 129.24316 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -6.2101 2.0235 0.0000 C 0 0 -6.2811 0.8256 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 1.4602 -3.5278 0.0000 O 0 0 2.8164 -1.5806 0.0000 C 0 0 4.1120 -2.3359 0.0000 O 0 0 5.1542 -1.7410 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 N 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 6 1 0 21 22 2 0 22 3 1 0 20 23 2 0 23 9 1 0 23 16 1 0 M END > COc1ccc2C(=O)c3c(O)c(OC)cc4ccnc(c2c1)c34 > 88741-67-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 307.30011 > CV4 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 M END > Nc1nnc[nH]1 > 61-82-5 > EPA1 > 0 > AMITROLE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 84.07996 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 10.1394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 M END > CCOC(=O)CNC(=O)C(C)Br > 25413-02-9 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 238.07907 > CV3 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 11.4700 5.2835 0.0000 N 0 0 10.4373 5.8948 0.0000 C 0 0 9.1291 5.1593 0.0000 C 0 0 7.8375 5.9237 0.0000 C 0 0 6.5292 5.1883 0.0000 S 0 0 6.5159 3.9883 0.0000 O 0 0 7.5616 4.5766 0.0000 O 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1928 3.0040 0.0000 N 0 0 5.1911 4.2040 0.0000 N 0 0 -5.1950 -1.5032 0.0000 N 0 0 -5.1928 -3.0040 0.0000 N 0 0 -5.1911 -4.2040 0.0000 N 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 14 1 0 27 22 1 0 25 28 1 0 28 29 2 3 29 30 3 0 18 31 1 0 31 32 2 3 32 33 3 0 12 34 1 0 34 35 2 0 35 9 1 0 M END > NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4ccc(cc24)N=N#N)N=N#N)cc1 > 145531-22-2 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 488.525 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 10 1 0 10 11 2 0 11 4 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > ON(=O)c1cc(CCl)cc(c1)N(=O)O > 74367-78-5 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 220.61035 > CV3 $$$$ SciTegic02060916132D 102108 0 0 0 0 999 V2000 14.0497 -8.0822 0.0000 C 0 0 13.0104 -7.4822 0.0000 C 0 0 11.9714 -8.0825 0.0000 O 0 0 13.0109 -5.9813 0.0000 C 0 0 11.7096 -5.2336 0.0000 N 0 0 10.4110 -5.9858 0.0000 C 0 0 10.4130 -7.1858 0.0000 O 0 0 9.1097 -5.2381 0.0000 C 0 0 9.1076 -4.0381 0.0000 C 0 0 7.8110 -5.9903 0.0000 C 0 0 7.8131 -7.1903 0.0000 O 0 0 6.5097 -5.2426 0.0000 C 0 0 6.5076 -4.0426 0.0000 C 0 0 5.2110 -5.9949 0.0000 N 0 0 3.9097 -5.2471 0.0000 C 0 0 3.9076 -4.0471 0.0000 O 0 0 2.6110 -5.9994 0.0000 C 0 0 1.3097 -5.2516 0.0000 N 0 0 1.3057 -3.7508 0.0000 C 0 0 2.3435 -3.1484 0.0000 O 0 0 0.0044 -3.0031 0.0000 C 0 0 -1.2916 -3.7584 0.0000 N 0 0 -2.5937 -3.0138 0.0000 C 0 0 -2.5998 -1.5138 0.0000 N 0 0 -1.3039 -0.7584 0.0000 C 0 0 -1.3088 0.4416 0.0000 N 0 0 -0.0018 -1.5031 0.0000 C 0 0 1.0350 -0.8988 0.0000 C 0 0 -3.8919 -3.7668 0.0000 C 0 0 -3.8914 -5.2677 0.0000 C 0 0 -5.1905 -6.0193 0.0000 C 0 0 -5.1901 -7.2193 0.0000 O 0 0 -6.2301 -5.4200 0.0000 N 0 0 -5.1936 -3.0199 0.0000 N 0 0 -6.4919 -3.7730 0.0000 C 0 0 -7.7936 -3.0261 0.0000 C 0 0 -7.7965 -1.8261 0.0000 N 0 0 -9.0918 -3.7791 0.0000 C 0 0 -10.1327 -3.1819 0.0000 O 0 0 -9.0890 -4.9791 0.0000 N 0 0 2.6136 -7.5001 0.0000 C 0 0 1.3139 -8.2507 0.0000 O 0 0 1.3133 -9.7516 0.0000 C 0 0 2.6135 -10.4996 0.0000 O 0 0 2.6159 -11.9996 0.0000 C 0 0 3.9183 -12.7454 0.0000 C 0 0 4.9558 -12.1423 0.0000 O 0 0 1.3180 -12.7517 0.0000 C 0 0 1.3198 -13.9517 0.0000 O 0 0 0.0178 -12.0037 0.0000 C 0 0 -1.0205 -12.6053 0.0000 O 0 0 0.0155 -10.5037 0.0000 C 0 0 -1.2840 -9.7527 0.0000 O 0 0 -2.5845 -10.5016 0.0000 C 0 0 -2.5832 -12.0017 0.0000 O 0 0 -3.8815 -12.7529 0.0000 C 0 0 -3.8771 -14.2537 0.0000 C 0 0 -2.8364 -14.8513 0.0000 O 0 0 -5.1813 -12.0041 0.0000 C 0 0 -6.2200 -12.6051 0.0000 O 0 0 -5.1827 -10.5041 0.0000 C 0 0 -6.4816 -9.7523 0.0000 O 0 0 -6.4809 -8.2514 0.0000 C 0 0 -7.5194 -7.6503 0.0000 O 0 0 -5.4411 -7.6523 0.0000 N 0 0 -3.8843 -9.7529 0.0000 C 0 0 -3.8855 -8.5529 0.0000 O 0 0 3.9139 -8.2498 0.0000 C 0 0 4.0563 -9.7302 0.0000 C 0 0 5.5244 -10.0376 0.0000 N 0 0 6.2705 -8.7363 0.0000 C 0 0 5.2634 -7.6246 0.0000 N 0 0 14.3096 -5.2291 0.0000 C 0 0 14.3075 -4.0291 0.0000 O 0 0 15.6109 -5.9768 0.0000 N 0 0 16.9096 -5.2245 0.0000 C 0 0 18.2109 -5.9723 0.0000 C 0 0 19.5096 -5.2200 0.0000 C 0 0 20.8631 -5.8363 0.0000 N 0 0 21.8629 -4.7182 0.0000 C 0 0 21.1084 -3.4217 0.0000 C 0 0 19.6423 -3.7387 0.0000 S 0 0 23.3560 -4.8698 0.0000 C 0 0 24.1845 -6.0992 0.0000 N 0 0 25.6213 -5.6685 0.0000 C 0 0 25.6557 -4.1689 0.0000 C 0 0 24.2402 -3.6728 0.0000 S 0 0 26.8148 -6.5743 0.0000 C 0 0 26.6641 -7.7648 0.0000 O 0 0 28.1987 -5.9935 0.0000 N 0 0 29.3942 -6.9008 0.0000 C 0 0 30.7781 -6.3199 0.0000 C 0 0 31.9736 -7.2273 0.0000 C 0 0 33.3575 -6.6464 0.0000 N 0 0 34.5530 -7.5537 0.0000 C 0 0 34.4023 -8.7442 0.0000 C 0 0 35.9369 -6.9729 0.0000 C 0 0 37.1331 -7.8780 0.0000 C 0 0 38.5150 -7.2947 0.0000 C 0 0 38.7008 -5.8062 0.0000 C 0 0 37.5047 -4.9011 0.0000 C 0 0 36.1228 -5.4844 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 54 1 0 66 67 1 0 41 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 71 72 2 0 72 68 1 0 4 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 78 1 0 80 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 87 83 1 0 85 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 95 97 1 0 97 98 2 0 98 99 1 0 99100 2 0 100101 1 0 101102 2 0 102 97 1 0 M END > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCNC(C)c7ccccc7 > NOCAS_M188 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 1473.58942 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 M END > CCCCOC(=O)c1ccccc1N > 7756-96-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 193.2423 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 0.0024 -3.9168 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -1.0744 2.3697 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > CCc1c2ccccc2c(C)c3c1ccc4ccccc34 > 16354-50-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 270.36762 > CV1 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8971 0.7500 0.0000 C 0 0 5.1962 1.5000 0.0000 C 0 0 5.1961 3.0000 0.0000 C 0 0 3.8971 3.7500 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.5480 3.2598 0.0000 C 0 0 -3.0418 3.2562 0.0000 O 0 0 -2.2980 1.9607 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 11 1 0 13 14 2 3 14 15 1 0 15 2 1 0 15 10 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 1 1 0 21 16 1 0 M END > C1C2=C3C=CC=CC3=CC4=C5OC5=C(C24)c6ccccc16 > 93673-32-6 > CCRIS > 1 > . > BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 19 87 > 0 > 0 > 0 > 1 > 268.30867 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 M END > CCCCCOC(=O)C=C > 2998-23-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 142.19555 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 S 0 0 4.9394 0.1503 0.0000 O 0 0 4.9391 1.3502 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 M END > CC(C)OS(=O)(=O)C > 926-06-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 138.1854 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.0744 2.3697 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Cc1c2ccccc2cc3ccc4ccccc4c13 > 2422-79-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 0.0000 -3.5800 0.0000 O 0 0 0.0000 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > O=C1c2ccc3ccccc3c2c4c1ccc5ccccc45 > 86853-97-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 280.31937 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 S 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9316 -4.3586 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 N 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > OS(=O)(=O)CNc1ccc(cc1)N=Nc2cccnc2 > 59405-31-1 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 0 > 0 > 0 > 1 > 292.31368 > CV2 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 N 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 N 0 0 0.0046 -3.0009 0.0000 C 0 0 -1.2891 -3.7598 0.0000 C 0 0 -1.2788 -5.2598 0.0000 C 0 0 0.0254 -6.0008 0.0000 C 0 0 1.3192 -5.2419 0.0000 C 0 0 1.3089 -3.7420 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 6 1 0 13 14 1 0 14 15 2 3 15 4 1 0 15 16 1 0 16 17 2 3 17 2 1 0 17 18 1 0 14 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CC1=CC2=Nc3cc(C)c(N)cc3N(=C2C=C1N)c4ccccc4 > 477-73-6 > EPA1 > 1 > SAFRANINO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 316.39959 > CV5 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 2.6443 7.1832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 3.6692 5.3752 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 7 1 0 21 15 1 0 M END > CN(C)CCCN1c2ccccc2Sc3ccc(Cl)cc13 > 69-09-0 > VITIC > 0 > CHLORPROM;CHLPROHIB;CHLOPRHCL;CHLORPMAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 318.86416 > TRAIN $$$$ SciTegic02060916132D 30 31 0 0 0 0 999 V2000 4.9370 -1.3583 0.0000 C 0 0 3.8990 -0.7562 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5944 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 O 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8916 4.9570 0.0000 O 0 0 -4.9336 3.1588 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8916 -4.9570 0.0000 C 0 0 -4.9336 -3.1588 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.3002 -3.7488 0.0000 C 0 0 -1.3026 -5.2488 0.0000 C 0 0 -0.0047 -6.0009 0.0000 C 0 0 1.2955 -5.2529 0.0000 C 0 0 2.3338 -5.8546 0.0000 Cl 0 0 1.2979 -3.7529 0.0000 C 0 0 2.3381 -3.1546 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 9 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 15 22 1 0 22 5 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 23 1 0 29 30 1 0 M END > COC(=O)C1=C(C)N=C(COC(=O)N)C(=C(O)OC(C)C)C1c2cccc(Cl)c2Cl > NOCAS_M393 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 457.30448 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0744 2.3697 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 0.0024 -3.9168 0.0000 Br 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 2 1 0 21 12 1 0 M END > Cc1c2ccccc2c(CBr)c3ccc4ccccc4c13 > 16238-56-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 335.2371 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -6.4914 -5.2571 0.0000 C 0 0 -6.4915 -3.7571 0.0000 C 0 0 -5.1925 -3.0071 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 2 0 16 3 1 0 1 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > C(=Cc1cccc(C=Cc2ccccc2)c1)c3ccccc3 > 61788-44-1 > CCRIS > 0 > . > YAMAGUCHI,T, YAMAUCHI,A, YAMAZAKI,H AND KAKIUCHI,Y, MUTAGENICITY OFRUBBER ADDITIVES IN TIRE, EISEI KAGAKU 37(1):6-13, 1991 > 0 > 0 > 0 > 0 > 282.37832 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2ccc3ccccc3c2c1 > 17024-19-0 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 225.24263 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 N 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 6 1 0 16 9 1 0 M END > Cc1cccn2c1nc3c(C)c(N)cnc23 > 96287-03-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 212.25047 > CV2 $$$$ SciTegic02060916132D 34 36 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.0351 -3.6026 0.0000 O 0 0 1.3039 -3.7494 0.0000 N 0 0 1.3070 -5.2502 0.0000 C 0 0 0.2688 -5.8520 0.0000 O 0 0 2.6078 -5.9988 0.0000 N 0 0 2.6109 -7.4996 0.0000 C 0 0 3.9100 -8.2497 0.0000 C 0 0 3.9100 -9.7497 0.0000 C 0 0 4.9492 -10.3496 0.0000 Cl 0 0 2.6110 -10.4997 0.0000 C 0 0 2.6079 -12.0005 0.0000 O 0 0 1.3071 -12.7491 0.0000 C 0 0 0.0106 -11.9947 0.0000 N 0 0 -1.2910 -12.7402 0.0000 C 0 0 -1.2962 -14.2402 0.0000 C 0 0 0.0003 -14.9947 0.0000 C 0 0 1.3019 -14.2491 0.0000 C 0 0 2.3390 -14.8527 0.0000 Cl 0 0 -2.5985 -14.9862 0.0000 C 0 0 -3.6360 -14.3833 0.0000 F 0 0 -2.6022 -16.1862 0.0000 F 0 0 -3.6395 -15.5831 0.0000 F 0 0 1.3119 -9.7497 0.0000 C 0 0 0.2727 -10.3497 0.0000 Cl 0 0 1.3119 -8.2497 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 24 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 19 32 1 0 32 33 1 0 32 34 2 0 34 15 1 0 M END > Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(Oc3ncc(cc3Cl)C(F)(F)F)c(Cl)c2 > 71422-67-8 > EPA1 > 0 > CGA112913 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 540.65477 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 -18.6802 -0.5454 0.0000 C 0 0 -17.6419 -1.1470 0.0000 C 0 0 -16.3405 -0.3993 0.0000 C 0 0 -15.0419 -1.1517 0.0000 C 0 0 -13.7406 -0.4040 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 M END > CCCCCCCCCCCCOCC1CO1 > NOCAS_M419 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 242.3975 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.5159 3.8000 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 -1.2800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 2.5200 -0.3300 0.0000 N 0 0 2.5159 -1.5300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 4 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > CC1C2C(=Nc3ccccc23)N(C)c4ccccc14 > 114414-79-8 > CCRIS > 1 > . > RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994 > 0 > 0 > 0 > 0 > 248.32234 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 0.7766 2.9348 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Cc1cc2ccccc2c3ccc4ccccc4c13 > 3697-24-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -4.9392 -3.1369 0.0000 Cl 0 0 -3.9072 -5.2404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -2.6149 -7.1949 0.0000 Cl 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 12 1 0 19 20 1 0 M END > Oc1c(Cl)cc(Cl)cc1S(=O)c2cc(Cl)cc(Cl)c2O > 844-26-8 > EPA1 > 1 > BITHIONOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 372.05124 > CV1 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5987 -1.5004 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -3.8924 -4.9525 0.0000 O 0 0 -5.1945 -3.0046 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -3.8990 -0.7525 0.0000 C 0 0 -3.9010 0.4475 0.0000 O 0 0 -6.4978 -0.7562 0.0000 C 0 0 -7.5365 -1.3572 0.0000 C 0 0 -6.4994 0.4438 0.0000 C 0 0 -7.5377 -0.1574 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 5 1 0 11 12 2 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 13 1 0 19 20 2 0 18 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > CC(C)(C)C1=CC(=O)C=C(C1=O)C2=CC(=O)C=C(C2=O)C(C)(C)C > 14160-38-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 326.38627 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > OC(=O)Cc1ccccc1Cl > 2444-36-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 170.59298 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 6.2431 -2.0994 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 3 8 1 0 8 9 2 0 M END > CCC(CCC=C)C=O > 26266-68-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 126.19616 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 3 9 2 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > NC1=C(Cl)C(=O)N(N=C1)c2ccccc2 > 1698-60-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 221.64302 > CV5 $$$$ SciTegic02060916132D 38 42 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.8069 3.2426 0.0000 C 0 0 -5.8122 4.7426 0.0000 C 0 0 -7.1138 5.4881 0.0000 C 0 0 -7.1180 6.6881 0.0000 N 0 0 -8.4102 4.7336 0.0000 C 0 0 -9.4515 5.3300 0.0000 O 0 0 -8.4050 3.2336 0.0000 C 0 0 -9.4422 2.6300 0.0000 C 0 0 -7.1034 2.4881 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -4.7277 -3.3475 0.0000 O 0 0 -6.8060 -3.3447 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 20 1 0 18 29 1 0 29 13 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 10 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 3 1 0 35 7 2 0 15 36 1 0 36 37 2 0 36 38 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=O)C > 20830-81-3 > CCRIS > 1 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 1 > 1 > 0 > 1 > TRAIN > 527.51985 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > N1C2C1c3ccccc3c4ccccc24 > 67464-46-4 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 193.24384 > CV4 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 3.2889 -2.9638 0.0000 O 0 0 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5085 -1.7165 0.0000 C 0 0 -3.8789 -1.1059 0.0000 C 0 0 -5.0924 -1.9876 0.0000 C 0 0 -4.9356 -3.4794 0.0000 C 0 0 -3.5653 -4.0895 0.0000 C 0 0 -2.3518 -3.2083 0.0000 C 0 0 -0.9815 -3.8184 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > O1C2C1c3c4ccccc4cc5c6ccccc6cc2c35 > NOCAS_M125 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 268.30867 > CV1 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 C 0 0 0.2613 3.5999 0.0000 O 0 0 2.6003 3.7467 0.0000 C 0 0 3.9540 2.9820 0.0000 C 0 0 5.2369 3.7701 0.0000 C 0 0 3.9437 3.6591 0.0000 C 0 0 3.8993 5.4184 0.0000 C 0 0 2.6033 5.2530 0.0000 N 0 0 3.8743 6.0199 0.0000 C 0 0 5.2336 5.2545 0.0000 C 0 0 6.5298 6.0193 0.0000 C 0 0 6.5196 7.2192 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 21 22 2 0 10 23 1 0 23 6 1 0 23 24 2 0 24 3 1 0 M END > COc1ccc2nccc(C(O)C3CC4CCN3CC4C=C)c2c1 > 60-93-5 > EPA1 > 0 > BENZYLPQU;QUININE;QUININCS3;QUININASP;QUININCIN;QUININEHI;QUININFOR;QUININGEN;QUININGLP;QUININGSA;QUININHBR;QUININHCL;QUININOXC;QUININSAL;QUINSALSA;QUININSMA;QUININIBI;QUININSUL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 324.41676 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 Br 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CC(Br)C(=O)NCc1ccc(Cl)cc1 > 91687-67-1 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 276.55744 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -6.2404 5.8591 0.0000 N 0 0 -5.2025 5.2568 0.0000 N 0 0 -5.2049 3.7560 0.0000 C 0 0 -6.2452 3.1579 0.0000 O 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 M END > NNC(=O)CNc1ccc2ccccc2c1 > 70955-02-1 > CCRIS > 0 > . > RAMAMURTHY,B, PAI,SB AND RAMAKRISHNAN,T, EVALUATION OF MUTAGENICITY OFTHE ANTITUBERCULAR NAPHTHYLGLYCINE HYDRAZIDES IN SALMONELLA TYPHIMURIUM, J.BIOSCI. 9(1-2):47-52, 1985 > 0 > 0 > 0 > 1 > 215.25112 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 4.7058 1.3058 0.0000 O 0 0 3.6912 1.9466 0.0000 N 0 0 3.7392 3.1456 0.0000 O 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 20 22 1 0 22 6 1 0 22 23 2 0 23 9 1 0 23 17 1 0 M END > ON(=O)c1cc2ccc3cc4ccccc4c5ccc(c1)c2c35 > 138542-40-2 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 299.32271 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.8912 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5303 -2.5258 0.0000 C 0 0 5.2778 -3.8262 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC1(CO1)C(=O)Nc2ccccc2 > 105427-01-8 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 177.19984 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Oc1ccnc(O)n1 > 66-22-8 > EPA2 > 0 > URACIL > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 112.08675 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.8329 -3.0529 0.0000 C 0 0 3.1255 -2.0835 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0031 2.7742 0.0000 N 0 0 1.0432 3.3727 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 7 10 1 0 10 11 2 3 11 5 1 0 11 12 1 0 10 13 1 0 M END > COC(=O)C1OC(=NO)C(=C1Cl)Cl > 162050-11-5 > CCRIS > 0 > . > HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995 > 0 > 1 > 0 > 1 > 226.01419 > CV5 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 0.2455 -2.1211 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.9414 -0.8892 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0031 2.7742 0.0000 C 0 0 -1.0351 3.3760 0.0000 O 0 0 1.3039 3.5228 0.0000 N 0 0 1.3070 5.0236 0.0000 C 0 0 0.0070 5.7736 0.0000 C 0 0 -1.0324 5.1740 0.0000 O 0 0 2.6079 5.7721 0.0000 C 0 0 3.6460 5.1703 0.0000 O 0 0 2.6110 7.2730 0.0000 C 0 0 3.6511 7.8715 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -1.4454 1.5717 0.0000 C 0 0 -2.0933 -0.4218 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 5 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 2 1 0 19 20 2 0 M END > CC1(C)CC(C(=O)NC(CO)C(O)CO)C(C)(C)N1=O > 97546-74-2 > CCRIS > 0 > . > SOSNOVSKY,G, A CRITICAL EVALUATION OF THE PRESENT STATUS OF TOXICITYOF AMINOXYL RADICALS, J. PHARM. SCI. 81(6):496-499, 1992 > 0 > 0 > 0 > 0 > 290.35594 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 N 0 0 6.0699 -6.0824 0.0000 N 0 0 6.4476 -7.2214 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 3 0 M END > Nc1ncnc2c1ncn2CC(O)CN=N#N > 88492-34-6 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 234.218 > CV3 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Cl 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.9082 3.7448 0.0000 C 0 0 -3.9127 4.9448 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 M END > OC(=O)COc1ccc(cc1)N(CCCl)CCCl > 17528-53-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 292.1584 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 4 1 0 M END > OC(=O)C1=C(O)C(=O)C=CO1 > 103616-17-7 > CCRIS > 0 > . > GAVA,C, PERAZZOLO,M, ZENTILIN,L, LEVIS,AG, CORAIN,B, BOMBI,GG,PALUMBO,M AND ZATTA,P, GENOTOXIC POTENTIALITY AND DNA-BINDING PROPERTIES OFACETYLACETONE, MALTOL, AND THEIR ALUMINUM(III) ADN CHROMIUM(III ) NEUTRALCOMPLEXES, TOXICOL. ENVIRON. CHEM. 22(1-4):149-57, 1989 > 0 > 1 > 0 > 0 > 156.09296 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cccc(c1N(=O)O)N(=O)O > 602-01-7 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 186.16529 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 2.7607 4.0618 0.0000 C 0 0 3.9417 3.8486 0.0000 C 0 0 4.7165 4.7649 0.0000 O 0 0 4.4488 2.4360 0.0000 O 0 0 3.4800 1.2900 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5116 -2.2055 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 14 16 1 0 16 8 1 0 16 17 2 0 17 5 1 0 M END > CC(=O)Oc1ccc2OC3(C)OOC3(C)c2c1 > 128753-91-3 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 236.22067 > CV5 $$$$ SciTegic02060916132D 30 30 0 0 0 0 999 V2000 7.7798 -11.7187 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 6.4920 -5.2654 0.0000 C 0 0 7.7894 -6.0199 0.0000 C 0 0 9.0920 -5.2745 0.0000 C 0 0 10.3893 -6.0290 0.0000 O 0 0 11.4308 -5.4329 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.4928 -0.7545 0.0000 C 0 0 6.4932 0.4455 0.0000 O 0 0 7.5321 -1.3545 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 14 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 23 1 0 M END > CCCCCN(CCCOC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1 > 107097-80-3 > CCRIS > 0 > LOXIGLUMI > BABA,K, DAIGO,H AND SATO,Y, MUTAGENICITY STUDY ON CR1505, YAKURI TOCHIRYO 25(11):2665-2676, 1997 > 0 > 0 > 0 > 0 > 461.3793 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.6688 3.5878 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -4.6549 0.8867 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 2 0 13 5 1 0 M END > C=CC(=O)c1ccc2OCOc2c1 > 30418-53-2 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 1 > 176.16871 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.0154 -0.2785 0.0000 C 0 0 -1.1800 -1.1400 0.0000 C 0 0 -2.3100 -0.9700 0.0000 C 0 0 -3.4200 -1.1400 0.0000 C 0 0 -3.0200 -2.1000 0.0000 C 0 0 -4.1800 -2.3400 0.0000 O 0 0 -3.6100 -3.3700 0.0000 C 0 0 -2.3800 -3.7800 0.0000 C 0 0 -1.4600 -2.7000 0.0000 C 0 0 0.0000 -2.3100 0.0000 C 0 0 1.2000 -2.2500 0.0000 C 0 0 1.2900 -1.3800 0.0000 C 0 0 0.5200 -0.5300 0.0000 C 0 0 0.9700 1.8600 0.0000 C 0 0 1.1500 0.5700 0.0000 C 0 0 -1.4600 0.9000 0.0000 C 0 0 -3.9000 -0.3600 0.0000 C 0 0 -0.8700 0.0000 0.0000 C 0 0 2.5600 1.0400 0.0000 C 0 0 2.8864 2.1948 0.0000 O 0 0 3.7146 0.0121 0.0000 C 0 0 3.4362 -1.1551 0.0000 O 0 0 2.2300 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 2 0 9 10 1 0 10 2 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 2 1 0 18 13 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 19 23 1 0 23 13 1 0 M END > CC12CCc3occc3C1CCC45CC(CCC24)C(O)(CO)C5 > 469-83-0 > CCRIS > 0 > . > PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) A ND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986 > 0 > 0 > 0 > 0 > 316.43452 > CV5 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 2.3208 -3.5937 0.0000 C 0 0 1.2857 -2.9865 0.0000 O 0 0 1.2953 -1.4862 0.0000 C 0 0 2.6043 -0.7090 0.0000 C 0 0 4.0359 -1.2135 0.0000 C 0 0 4.9222 0.0000 0.0000 C 0 0 4.0359 1.2135 0.0000 O 0 0 2.6043 0.7226 0.0000 C 0 0 1.2953 1.4998 0.0000 N 0 0 0.0000 0.7226 0.0000 C 0 0 -1.2953 1.4998 0.0000 C 0 0 -1.2925 2.6998 0.0000 O 0 0 -2.6043 0.7226 0.0000 C 0 0 -4.0359 1.2135 0.0000 O 0 0 -4.9222 0.0000 0.0000 C 0 0 -4.0359 -1.2135 0.0000 O 0 0 -2.6043 -0.7090 0.0000 C 0 0 -1.2953 -1.4862 0.0000 C 0 0 -1.2857 -2.9865 0.0000 C 0 0 0.0183 -3.7293 0.0000 C 0 0 0.0280 -5.2301 0.0000 C 0 0 1.0707 -5.8241 0.0000 C 0 0 -1.0076 -5.8365 0.0000 C 0 0 0.0000 -0.7090 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 21 23 1 0 18 24 2 0 24 3 1 0 24 10 1 0 M END > COc1c2ccoc2nc3c(O)c4OCOc4c(CC=C(C)C)c13 > 65847-03-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 327.33127 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > ON=Cc1ccncc1 > 696-54-8 > CCRIS > 0 > . > WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PK M101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996 > 0 > 0 > 0 > 0 > 122.12464 > CV4 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 0.1001 0.4902 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 2.6200 1.6200 0.0000 C 0 0 3.8644 2.4608 0.0000 C 0 0 3.7791 3.6578 0.0000 C 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 1.5700 -0.8500 0.0000 O 0 0 1.6800 -2.2700 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.8500 -4.9000 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 0.3672 -5.6681 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -1.4200 -0.7900 0.0000 C 0 0 -2.5400 0.2400 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -1.2700 2.1600 0.0000 C 0 0 -0.2580 2.8049 0.0000 C 0 0 -2.6199 2.7485 0.0000 O 0 0 -2.8402 4.2331 0.0000 C 0 0 -3.9560 4.6748 0.0000 O 0 0 -1.9001 4.9788 0.0000 C 0 0 0.1600 -2.8900 0.0000 C 0 0 0.0792 -1.6927 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 2 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 17 28 1 0 28 10 1 0 28 13 1 0 28 29 1 0 M END > CC1C=C(C=C)C(=O)OC2CCN3(C)CC=C(COC(=O)C1(C)OC(=O)C)C23O > 33979-15-6 > CCRIS > 1 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 0 > 0 > 0 > 407.45745 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > CCCNCCC > 142-84-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 101.19 $$$$ SciTegic02060916132D 32 32 0 0 0 0 999 V2000 11.6969 0.4681 0.0000 N 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 7.8024 -2.6887 0.0000 O 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 5.1998 -2.9940 0.0000 C 0 0 6.2391 -3.5940 0.0000 O 0 0 3.9003 -3.7449 0.0000 N 0 0 3.8999 -5.2457 0.0000 C 0 0 2.6004 -5.9965 0.0000 C 0 0 2.6000 -7.1965 0.0000 O 0 0 1.5611 -5.3965 0.0000 O 0 0 13.0002 -1.4796 0.0000 C 0 0 14.0386 -0.8781 0.0000 O 0 0 13.0023 -2.6796 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 14 20 1 0 20 21 2 0 20 22 1 0 8 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 2 30 1 0 30 31 2 0 30 32 1 0 M END > NC(CCC(=O)NC(CSc1ccc(cc1N(=O)O)N(=O)O)C(=O)NCC(=O)O)C(=O)O > NOCAS_M37 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 477.44631 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -7.5372 1.3434 0.0000 C 0 0 -6.4967 0.7456 0.0000 C 0 0 -5.1981 1.4978 0.0000 N 0 0 -5.2038 2.9986 0.0000 C 0 0 -6.2449 3.5953 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 5.1981 1.4978 0.0000 N 0 0 6.4967 0.7456 0.0000 C 0 0 7.5372 1.3434 0.0000 C 0 0 5.2038 2.9986 0.0000 C 0 0 6.2449 3.5953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 3 17 8 1 0 17 18 1 0 18 19 2 3 19 6 1 0 12 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 M END > CCN(CC)C1=CC2=Oc3cc(ccc3N=C2C=C1)N(CC)CC > 33203-82-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 324.43993 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -3.3243 -5.8754 0.0000 Cl 0 0 0.3042 -3.7615 0.0000 C 0 0 0.3083 -5.2623 0.0000 C 0 0 1.3487 -5.8601 0.0000 Cl 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.6738 1.0851 0.0000 O 0 0 4.7008 -0.9930 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 6 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 3 1 0 18 14 2 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > COc1ccc(N(CCCl)CCCl)c2cc(oc12)N(=O)O > 109143-20-6 > CCRIS > 1 > . > CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUT AT. RES.280(1):9-15, 1992 > 0 > 0 > 0 > 0 > 335.18313 > CV1 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 8.8174 -12.6217 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CCCCCCCCON(OC(=O)C)C(=O)c1ccccc1 > 124617-85-2 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 307.3847 > CV5 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 0.2480 4.7632 0.0000 C 0 0 0.7432 3.6702 0.0000 O 0 0 -0.1300 2.4500 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -2.5400 1.3200 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.8600 -2.8000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -0.3500 -0.1800 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 1.8000 -1.7200 0.0000 C 0 0 2.4500 -3.1200 0.0000 C 0 0 4.0000 -3.2600 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.2400 -0.5900 0.0000 C 0 0 4.9350 0.3883 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 15 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 3 1 0 24 13 2 0 M END > COc1cc2OC3OCCC3c2c4Oc5cccc(O)c5C(=O)c14 > 6795-16-0 > CCRIS > 0 > . > MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOM E ASSAY, MUTAT. RES.173(3):217-222, 1986 > 0 > 1 > 0 > 1 > 326.30015 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > Nc1ccc(cc1)c2ccc(N)cc2 > 531-85-1 > VITIC > 1 > BENZIDINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 184.23708 > TRAIN $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 2 2 0 M END > Cc1oc(C)cc1 > 625-86-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 96.12712 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 M END > CCCCCN(CCCC)N=O > 16339-05-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 172.2679 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 15 16 1 0 16 17 2 0 17 6 1 0 17 9 1 0 M END > Cc1cccn2c1nc3c(C)c(NO)cnc23 > 98046-72-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 228.24987 > CV4 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 Cl 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 3.8963 -2.6964 0.0000 O 0 0 5.1929 -0.7441 0.0000 N 0 0 6.4942 -1.4919 0.0000 C 0 0 7.7928 -0.7396 0.0000 C 0 0 9.0941 -1.4873 0.0000 C 0 0 10.3932 -0.7374 0.0000 C 0 0 11.6923 -1.4873 0.0000 C 0 0 11.6923 -2.9873 0.0000 C 0 0 10.3933 -3.7374 0.0000 C 0 0 9.0942 -2.9874 0.0000 C 0 0 6.4999 -2.9927 0.0000 C 0 0 7.5410 -3.5894 0.0000 O 0 0 5.4627 -3.5963 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 1 0 20 21 2 0 20 22 1 0 8 23 1 0 23 24 1 0 23 25 2 0 25 4 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 2 1 0 M END > CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 > 303-47-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 403.81301 $$$$ SciTegic02060916132D 13 16 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.3115 2.9665 0.0000 C 0 0 -1.8032 3.1233 0.0000 S 0 0 -2.4133 1.7530 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.4133 -1.7530 0.0000 C 0 0 -1.8032 -3.1233 0.0000 S 0 0 -0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 4 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 2 1 0 13 9 1 0 M END > N1C2C1c3cscc3c4cscc24 > 97606-15-0 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 0 > 0 > 1 > 205.29928 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.6212 1.4476 0.0000 C 0 0 -5.8711 2.7466 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 5 11 1 0 11 12 2 0 12 2 1 0 M END > Clc1ccc(CCC2CO2)cc1 > NOCAS_M191 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 182.64674 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -5.1815 5.2730 0.0000 C 0 0 -6.2163 5.8807 0.0000 O 0 0 -5.1907 4.0730 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 5 18 1 0 18 19 2 0 19 2 1 0 18 20 1 0 20 21 2 0 20 22 1 0 M END > Cc1ccc(N=Cc2cccc3cccnc23)c(c1)C(=O)O > 134959-60-7 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > -1 > 0 > 1 > 290.31595 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CN(C)c1ccccc1 > 121-69-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 121.17964 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 M END > c1cnc2cnncc2c1 > 253-73-6 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 0 > 131.13469 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 M END > OCC(=O)CO > 96-26-4 > VITIC > 1 > DIOHACETO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 90.07794 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > OC(=O)c1ccc(cc1)C(=O)O > 100-21-0 > VITIC > 0 > TEREPHTHA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 166.13084 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc2oc3ccccc3c2c1 > 20927-95-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 215.20476 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 N 0 0 -6.2352 0.9050 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 9 1 0 16 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 M END > CN(C)c1ccc2nc3cc(C)c(N)cc3nc2c1 > 553-24-2 > EPA3 > 1 > NEUTRALRE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 252.31433 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 6.0472 0.2515 0.0000 C 0 0 5.0106 -0.3530 0.0000 O 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1.0830 -4.1439 0.0000 N 0 0 2.1170 -4.7529 0.0000 O 0 0 0.0388 -4.7352 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 2 0 19 7 1 0 19 11 1 0 10 20 1 0 20 21 2 0 20 22 1 0 M END > COc1cccc2c1CC(c3ccc4OCOc4c23)N(=O)O > 114020-51-8 > CCRIS > 1 > . > CHAKRABARTY,SN, PAKRASHI,A AND SIDDIQUI,KAI, ARISTOLIC ACID ANANTIFERTILITY AGENT IS NON-MUTAGENIC TO BACTERIAL SYSTEM, INDIAN J. PHARMACOL.19(1):26-31, 1987 > 0 > 1 > 0 > 0 > 301.294 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 2 0 11 4 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > ON(=O)c1ccc(C=O)c(c1)N(=O)O > 528-75-6 > CCRIS > 1 > . > MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985 > 0 > 1 > 0 > 0 > 200.14882 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 N 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 3 0 M END > CCN(CC)c1ccc(cc1)N#N > 6217-19-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 177.2462 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1ccc(cc1N(=O)O)N(=O)O > 121-14-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 186.16529 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 C 0 0 -1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 2 0 14 4 1 0 M END > CCNc1nc(Cl)nc(NC(C)C)n1 > 1912-24-9 > VITIC > 0 > ATRAZINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 215.68325 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > COc1nncc2ccncc12 > 162022-91-5 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 0 > 161.16068 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 M END > NC(Cc1ccc(O)c(c1)N(=O)O)C(=O)O > NOCAS_M308 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 228.20198 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CN(N=O)c1cccnc1 > 69658-91-9 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 137.13928 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 5 1 0 M END > CC(C)Nc1ccc(Nc2ccccc2)cc1 > 101-72-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.31682 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 7.3555 0.6740 0.0000 O 0 0 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -1.2830 3.5922 0.0000 O 0 0 -3.3300 2.3500 0.0000 C 0 0 -4.0278 3.3262 0.0000 O 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 6.1967 -1.7841 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 6 25 1 0 25 2 1 0 25 26 1 0 M END > OC1C=Cc2c(ccc3cc4c(cc23)C(O)C(O)c5ccccc45)C1O > 151910-75-7 > CCRIS > 0 > . > PLATT,KL AND SCHOLLMEIER,M, BISDIHYDRODIOLS, RATHER THAN DIHYDRODIOLOXIDES, ARE THE PRINCIPAL MICROSOMAL METABOLITES OF TUMORIGENICTRANS-3,4-DIHYDROXY-3,4-DIHYDRODIBENZ[A,H]ANTHRACENE,CHEM. RES. TOXIC OL.7(1):89-97, 1994 > 0 > 1 > 0 > 0 > 346.37592 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 0.2455 -2.1211 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.9414 -0.8892 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0031 2.7742 0.0000 C 0 0 1.0432 3.3727 0.0000 O 0 0 -1.0351 3.3760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -1.4454 1.5717 0.0000 C 0 0 -2.0933 -0.4218 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 2 1 0 12 13 1 0 M END > CC1(C)CC(C(=O)N)C(C)(C)N1O > 4399-80-8 > CCRIS > 0 > . > GALLEZ,B, DE MEESTER,C, DEBUYST,R, DEJEHET,F AND DUMONT,P,MUTAGENICITY OF NITROXYL COMPOUNDS: STRUCTURE-ACTIVITY RELATIONSHIPS, TOXICOL.LETT. 63(1): 35-45, 1992 > 0 > 0 > 0 > 0 > 186.25141 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1.7385 4.4541 0.0000 N 0 0 0.6949 5.0465 0.0000 O 0 0 2.7731 5.0620 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 8 20 2 0 20 4 1 0 M END > ON(=O)c1ccc2c(ccc3ccc(cc23)N(=O)O)c1 > 159092-69-0 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25608 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 9.0999 1.9500 0.0000 Cl 0 0 10.1391 1.3502 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 2 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > ClC(COCC(Cl)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl > 127-90-2 > CCRIS > 1 > . > MORI,Y, HASEGAWA,K, UTSUNOMIYA,A, SETSUDA,S, GOTO,S, ONODERA,S ANDMATSUSHITA,H, AMES MUTAGENICITY OF PYRETHROID PESTICIDES (TETRAMETHRIN,PERMETHRIN, EMPENTHRIN, AND ALLETHRIN) AND1,1'-OXYBIS[2,3,3,3-T ETRACHLOROPROPANE] AS A SYNERGIST, KANKYO HEN'IGEN KENKYU20(1):29-33, 1998 > 0 > 0 > 0 > 1 > 377.73524 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(C=CC(=O)c2ccccc2)cc1 > 1222-98-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 255.26862 > CV2 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 N 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 13 15 1 0 15 3 1 0 15 16 2 0 16 6 1 0 16 10 1 0 M END > c1cc2ccc3cccc4ncc(c1)c2c34 > 194-03-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 203.23866 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.6083 4.2828 0.0000 O 0 0 0.9906 3.1453 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 11 1 0 M END > OCc1cc2ccccc2c3ccc4ccccc4c13 > 67411-86-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 258.31385 > CV5 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.1182 4.3614 0.0000 O 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.5228 6.4061 0.0000 C 0 0 7.9879 7.8322 0.0000 C 0 0 6.9854 8.9480 0.0000 C 0 0 5.5178 8.6377 0.0000 C 0 0 5.0528 7.2117 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 7.1137 -0.9831 0.0000 N 0 0 6.7326 0.1548 0.0000 O 0 0 8.2897 -1.2217 0.0000 O 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 2 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 26 28 1 0 28 29 2 0 28 30 1 0 16 31 1 0 31 32 2 0 31 33 1 0 M END > Cc1c(C=NOCc2ccccc2)c3cc(ccc3n1Cc4cccc(c4)N(=O)O)N(=O)O > 150446-03-0 > CCRIS > 1 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 448.47116 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.4954 0.7438 0.0000 C 0 0 -7.7969 1.4897 0.0000 C 0 0 -9.0936 0.7355 0.0000 C 0 0 -9.0888 -0.7645 0.0000 C 0 0 -7.7874 -1.5103 0.0000 C 0 0 -6.4907 -0.7562 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > c1ccc(cc1)c2cccc(c2)c3ccccc3 > 92-06-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 230.30376 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > CCNCCN > 110-72-5 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 0 > 88.15148 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 C 0 0 1.3173 -3.7417 0.0000 O 0 0 1.3293 -5.2425 0.0000 S 0 0 2.3730 -5.8348 0.0000 O 0 0 0.2948 -5.8505 0.0000 O 0 0 1.3384 -6.4424 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 9 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > Cc1c2ccccc2c(COS(=O)(=O)O)c3ccccc13 > 130942-88-0 > CCRIS > 1 > . > SURH,YJ, BLOMQUIST,JC, > 0 > 1 > 0 > 1 > 302.34496 > CV2 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 N 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 1 1 0 15 13 1 0 M END > C1Cc2ccc3cccnc3c2C4OC14 > 113163-24-9 > CCRIS > 1 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 0 > 0 > 1 > 197.23253 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -2.3447 -3.1374 0.0000 C 0 0 -1.3074 -3.7406 0.0000 N 0 0 -1.3115 -4.9406 0.0000 C 0 0 -0.0048 -2.9950 0.0000 C 0 0 1.2926 -3.7495 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5030 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8934 -3.7569 0.0000 C 0 0 5.1961 -3.0132 0.0000 C 0 0 6.4915 -3.7695 0.0000 C 0 0 6.4843 -5.2694 0.0000 C 0 0 5.1817 -6.0132 0.0000 C 0 0 3.8862 -5.2570 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CN(C)CCN(Cc1ccccc1)c2ccccc2 > 2045-52-5 > VITIC > 0 > PHENBENZA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 254.36998 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > CCCCCCCCCCCCCCCCCCO > 112-92-5 > VITIC > 0 > CETOSTEAR;STEARYLOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 270.49372 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -7.8056 4.9531 0.0000 C 0 0 -7.8065 3.7531 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -7.5455 0.9002 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 10 1 0 M END > COc1ccc(cc1N)C2=C(N)C(=O)c3ccccc3O2 > 187585-11-1 > CCRIS > 1 > . > BEUDOT,C, DE MEO,MP, DAUZONNE,D, ELIAS,R, LAGET,M, GUIRAUD,H,BALANSARD,G AND DUMENIL,G, EVALUATION OF THE MUTAGENICITY AND ANTIMUTAGENICITYOF FORTY-TWO 3-SUBSTITUTED FLAVONES IN THE AMES TEST, MUTAT. RES.417(2-3):141-153, 1998 > 0 > 1 > 0 > 1 > 282.29395 > CV5 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -5.9584 -1.8614 0.0000 O 0 0 -4.9200 -1.2600 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -3.7000 0.8300 0.0000 C 0 0 -3.7021 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 0.0000 0.1300 0.0000 C 0 0 1.2100 0.8300 0.0000 C 0 0 1.2058 2.0300 0.0000 O 0 0 2.4400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 6.8400 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 2.4400 -1.2600 0.0000 C 0 0 1.2100 -1.9600 0.0000 C 0 0 0.0000 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 C 0 0 -1.2421 -3.1600 0.0000 O 0 0 -2.4700 -1.2600 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 1 0 19 12 2 0 19 20 1 0 20 21 2 0 21 9 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 6 1 0 24 25 2 0 25 2 1 0 M END > Oc1cc(O)c2C(=O)c3c(O)c4C5C=COC5Oc4cc3C(=O)c2c1 > 6807-96-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 338.26779 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 S 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > CSCNc1ccccc1C(=O)C > 98499-61-7 > CCRIS > 0 > . > VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985 > 0 > 0 > 0 > 0 > 195.28132 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -0.2593 5.3859 0.0000 O 0 0 -1.2955 5.9911 0.0000 C 0 0 -2.5995 5.2481 0.0000 C 0 0 -2.6050 3.7481 0.0000 O 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -5.2030 3.7575 0.0000 C 0 0 -6.2444 3.1613 0.0000 O 0 0 -5.1976 5.2575 0.0000 C 0 0 -6.2346 5.8613 0.0000 O 0 0 -3.8958 6.0028 0.0000 C 0 0 -3.8915 7.2028 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 18 1 0 5 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 3 1 0 23 24 1 0 M END > OCC1OC(Oc2cc3C=CC(=O)Oc3cc2O)C(O)C(O)C1O > 531-75-9 > CCRIS > 0 > ESCULIN > UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984 > 0 > 1 > 0 > 0 > 340.28214 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Nc1ccc2C(=O)c3ccccc3C(=O)c2c1 > 117-79-3 > VITIC > 1 > DR0038062 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 223.22676 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > CS(=O)(=O)c1ccc(O)c(N)c1 > 98-30-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 187.21626 $$$$ SciTegic02060916132D 42 45 0 0 0 0 999 V2000 22.5392 3.2014 0.0000 C 0 0 21.5031 2.5961 0.0000 C 0 0 20.1990 3.3389 0.0000 C 0 0 18.9031 2.5818 0.0000 C 0 0 17.5990 3.3246 0.0000 C 0 0 16.3032 2.5675 0.0000 C 0 0 14.9991 3.3103 0.0000 C 0 0 13.7032 2.5532 0.0000 C 0 0 12.3991 3.2960 0.0000 C 0 0 11.1033 2.5389 0.0000 C 0 0 9.7992 3.2818 0.0000 C 0 0 8.5033 2.5246 0.0000 C 0 0 8.5099 1.3246 0.0000 O 0 0 7.1993 3.2675 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 2.2469 3.1060 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 1.0061 1.1862 0.0000 C 0 0 11.1099 1.3389 0.0000 C 0 0 16.3098 1.3675 0.0000 C 0 0 21.5096 1.3961 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 3 31 32 1 0 32 26 1 0 32 33 1 0 32 34 1 0 34 23 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 18 1 0 38 22 1 0 38 39 1 0 10 40 1 0 6 41 1 0 2 42 1 0 M END > CC(=CCCC(=CCCC(=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C)C)C)C > 118244-44-3 > CCRIS > 0 > . > OTSUKA,M, AJIMI,S, KAJIWARA,Y, OGURA,S, KAKIMOTO,K, INAI,T, TANAKA,HAND OHUCHIDA,A, MUTAGENICITY STUDIES OF PREDNISOLONE FARNESYLATE (PNF), J.TOXICOL. SCI. 17(3):269-281, 1992 > 0 > 0 > 0 > 0 > 578.7786 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 -3.2716 2.7526 0.0000 C 0 0 -3.2550 4.2431 0.0000 C 0 0 -2.2088 4.8308 0.0000 O 0 0 -4.5456 5.0091 0.0000 C 0 0 -4.5310 6.5090 0.0000 C 0 0 -5.8226 7.2717 0.0000 C 0 0 -7.1289 6.5345 0.0000 C 0 0 -7.1437 5.0346 0.0000 C 0 0 -5.8520 4.2719 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > COc1ccc(cc1)C2OC2C(=O)c3ccccc3 > 27729-95-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 254.28056 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.0388 -3.6015 0.0000 F 0 0 1.0394 -3.6005 0.0000 F 0 0 0.0006 -4.2008 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > ON(=O)c1ccccc1C(F)(F)F > 384-22-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 193.12324 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 F 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 F 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > Fc1ccc(F)c2ncccc12 > 16650-32-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 165.1395 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 3.8781 8.1858 0.0000 C 0 0 2.9801 7.3897 0.0000 C 0 0 3.2799 5.9191 0.0000 N 0 0 4.7026 5.4410 0.0000 C 0 0 4.9410 4.2649 0.0000 C 0 0 2.1569 4.9235 0.0000 C 0 0 2.4567 3.4529 0.0000 C 0 0 1.3467 2.4620 0.0000 N 0 0 -1.1153 2.4620 0.0000 N 0 0 -1.1153 0.9890 0.0000 C 0 0 -2.3568 0.2736 0.0000 C 0 0 -3.6404 0.9890 0.0000 C 0 0 -4.9030 0.2736 0.0000 C 0 0 -4.9030 -1.1574 0.0000 C 0 0 -5.9436 -1.7550 0.0000 Cl 0 0 -3.6404 -1.8939 0.0000 C 0 0 -2.3568 -1.1574 0.0000 C 0 0 -1.1153 -1.8939 0.0000 S 0 0 0.1263 -1.1574 0.0000 C 0 0 1.3467 -1.8939 0.0000 C 0 0 1.3288 -3.3948 0.0000 C 0 0 2.3603 -4.0080 0.0000 O 0 0 2.6093 -1.1574 0.0000 C 0 0 2.6093 0.2736 0.0000 C 0 0 1.3467 0.9890 0.0000 C 0 0 0.1263 0.2736 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 8 1 0 25 26 2 0 26 10 1 0 26 19 1 0 M END > CCN(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24 > 24167-40-6 > EPA3 > 1 > IA-4 > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 387.92617 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -2.8092 -4.4193 0.0000 O 0 0 -2.8039 -3.2193 0.0000 N 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > ON1=C2C=CC=CC2=c3ccc4cccc5ccc1c3c45 > 129665-16-3 > CCRIS > 1 > . > FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992 > 0 > 1 > 0 > 0 > 271.31261 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.6375 0.8602 0.0000 C 0 0 -2.9474 2.3287 0.0000 C 0 0 -4.3738 2.7954 0.0000 O 0 0 -4.6837 4.2639 0.0000 C 0 0 -6.1102 4.7307 0.0000 C 0 0 -7.2507 5.1038 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 N 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 3 0 5 12 1 0 12 2 1 0 12 13 1 0 13 14 2 3 14 15 1 0 M END > CN1C=CN(CCOCC#C)C1C=NO > 128669-18-1 > CCRIS > 0 > . > ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-(2'-PROPARGYLOXYMETHYL)IMIDAZOLIUM CHLORIDE INTHE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY T EST, LETTERMAN ARMYINSTITUTE OF RESEARCH, LAIR-IR-381:TOXICOLOGYSER-237, JULY 1989 > 0 > 0 > 0 > 0 > 209.24499 > CV2 $$$$ SciTegic02060916132D 27 32 0 0 0 0 999 V2000 -0.3771 7.0159 0.0000 C 0 0 0.6611 6.4141 0.0000 C 0 0 1.7011 7.0126 0.0000 O 0 0 0.6580 4.9132 0.0000 O 0 0 -0.6429 4.1647 0.0000 C 0 0 -0.6460 2.6646 0.0000 C 0 0 -1.9177 1.8773 0.0000 C 0 0 -3.2298 2.6646 0.0000 C 0 0 -4.5015 1.8773 0.0000 C 0 0 -4.5015 0.3432 0.0000 C 0 0 -3.2298 -0.3634 0.0000 C 0 0 -3.2298 -1.8975 0.0000 C 0 0 -1.9177 -2.6242 0.0000 C 0 0 -0.6460 -1.8975 0.0000 C 0 0 0.6258 -2.6242 0.0000 C 0 0 1.9379 -1.8975 0.0000 C 0 0 3.2096 -2.6242 0.0000 C 0 0 4.5217 -1.8975 0.0000 C 0 0 4.5217 -0.3634 0.0000 C 0 0 3.2096 0.3432 0.0000 C 0 0 3.2096 1.8773 0.0000 C 0 0 1.9379 2.6646 0.0000 C 0 0 0.6258 1.8773 0.0000 C 0 0 0.6258 0.3432 0.0000 C 0 0 1.9379 -0.3634 0.0000 C 0 0 -0.6460 -0.3634 0.0000 C 0 0 -1.9177 0.3432 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 24 1 0 24 25 2 0 25 16 1 0 25 20 1 0 24 26 1 0 26 14 1 0 26 27 2 0 27 7 1 0 27 11 1 0 M END > CC(=O)OCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23 > 105708-73-4 > CCRIS > 1 > . > ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTER ACT. 58(3):253-275,1986 > 0 > 1 > 0 > 1 > 348.39333 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -7.8090 -0.4597 0.0000 C 0 0 -7.8109 0.7403 0.0000 C 0 0 -8.8513 1.3383 0.0000 O 0 0 -6.5121 1.4924 0.0000 N 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 7 1 0 17 18 1 0 M END > CC(=O)NN=CC1=CN(O)c2ccccc2N1O > 6795-27-3 > CCRIS > 1 > . > NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989 > 0 > 0 > 0 > 1 > 248.23798 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 4 8 1 0 8 9 2 0 M END > ClC1CN(CC1Cl)N=O > NOCAS_M153 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 169.00924 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 6 1 0 M END > Nc1cccc2c(N)cccc12 > 2243-62-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 158.19979 > TRAIN $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.8024 -2.6887 0.0000 N 0 0 7.8003 -1.4887 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 10.1394 -1.3343 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 O 0 0 5.2003 -1.4932 0.0000 N 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 17 18 1 0 M END > NC(CO)C(=O)NNCc1ccc(O)c(O)c1O > 14919-77-8 > CCRIS > 1 > BENSERAZI;BENSERHCL > KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985 > 0 > 0 > 0 > 0 > 257.2432 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 M END > Cc1ccccc1N=O > 611-23-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 1 > 121.13658 > TRAIN $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.7985 -7.7925 0.0000 O 0 0 3.5978 -6.8975 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 2 0 17 12 1 0 6 18 2 0 18 2 1 0 M END > Oc1cccc(C=Nc2snc3ccccc23)c1 > 60877-91-0 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 254.307 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 8.2720 0.3756 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 2 0 M END > Cc1ccc(cc1)c2oc3ccccc3n2 > 835-71-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 209.24324 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 M END > CNc1ccc2ncccc2c1N > 14204-98-9 > CCRIS > 0 > . > GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984 > 0 > 0 > 0 > 1 > 173.21444 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > ONc1ccc(cc1)N(=O)O > 16169-16-7 > CCRIS > 1 > . > CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985 > 0 > 1 > 0 > 0 > 156.13932 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CC(=O)Nc1ccc(N)cc1 > 122-80-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 150.1778 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 Cl 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Clc1c2ccccc2cc3ccccc13 > 716-53-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 212.67426 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 -8.2803 -0.5643 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 M END > CCCCOCC1CO1 > NOCAS_M295 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 130.18485 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.1932 -1.8062 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CCN(C(=O)N(CC)c1ccccc1)c2ccccc2 > 85-98-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 268.3535 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 C 0 0 -1.0394 3.6005 0.0000 C 0 0 -0.0006 4.2008 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 4 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > Cc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C > 128-37-0 > VITIC > 0 > BHT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 220.35045 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -5.2195 0.1967 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 10 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 4 1 0 19 9 1 0 6 20 1 0 20 21 1 0 21 2 1 0 21 22 2 0 M END > CC1CC2(C)C(CCC3C4CCC(O)C4(C)CCC23)CC1=O > 58-19-5 > CCRIS > 0 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 304.46688 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 M END > CCC(C)N > NOCAS_M559 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 73.13683 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 N 0 0 -4.9336 -3.1588 0.0000 C 0 0 -3.8912 -5.2578 0.0000 N 0 0 -4.9292 -5.8600 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 2 0 10 18 2 0 18 6 1 0 M END > CCC(CC)c1cccc(OC(=O)N(C)N=O)c1 > 62573-57-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 250.29362 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.1977 2.9828 0.0000 C 0 0 -5.1918 1.7829 0.0000 O 0 0 -6.2400 3.5774 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 2 0 15 17 1 0 6 18 2 0 18 19 1 0 19 20 2 0 20 4 1 0 20 21 1 0 M END > CC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)C)ccc1N > 147974-61-6 > CCRIS > 1 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 1 > 282.33702 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -4.9392 -3.1369 0.0000 Cl 0 0 -3.9072 -5.2404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -2.6149 -7.1949 0.0000 Cl 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 11 1 0 18 19 1 0 M END > Oc1c(Cl)cc(Cl)cc1Sc2cc(Cl)cc(Cl)c2O > 97-18-7 > VITIC > 0 > BITHIONO;BITIONOLA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 356.05184 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 M END > CCCCN(CCC)N=O > 25413-64-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 144.21474 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 M END > Cn1ccnc1N=O > 116169-87-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 111.10199 > CV4 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 1.4400 1.9200 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1.4500 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 N 0 0 -3.3000 -0.8000 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -2.1100 1.2400 0.0000 C 0 0 -0.9200 0.5600 0.0000 C 0 0 0.2500 1.2400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 1 1 0 11 2 1 0 M END > O1C2C=Cc3ncccc3C12 > 130536-37-7 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 1 > 145.15797 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.7615 4.0800 0.0000 C 0 0 2.7635 2.8800 0.0000 O 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 3 1 0 19 20 2 0 20 6 1 0 20 15 1 0 M END > COc1ccc2c3ccccc3C(=O)c4cccc1c24 > 3688-79-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 260.28668 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.7576 0.0000 C 0 0 -6.4994 -1.9576 0.0000 N 0 0 -9.0998 3.7409 0.0000 N 0 0 -10.1382 3.1394 0.0000 O 0 0 -9.1020 4.9409 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 3 0 17 22 1 0 22 23 2 0 22 24 1 0 M END > CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2C#N)N(=O)O > 35945-34-7 > CCRIS > 1 > . > ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994 > 0 > 1 > 0 > 0 > 325.36506 > CV3 $$$$ SciTegic02060916132D 40 42 0 0 0 0 999 V2000 2.1040 -4.1673 0.0000 C 0 0 1.3812 -5.1252 0.0000 N 0 0 -0.1084 -4.9423 0.0000 C 0 0 -1.0136 -6.1384 0.0000 C 0 0 -0.5470 -7.2440 0.0000 O 0 0 -2.5020 -5.9526 0.0000 C 0 0 -3.2262 -6.9095 0.0000 O 0 0 -3.0853 -4.5706 0.0000 C 0 0 -4.5742 -4.3816 0.0000 C 0 0 -5.3009 -5.3366 0.0000 O 0 0 -2.1802 -3.3745 0.0000 O 0 0 -0.6917 -3.5604 0.0000 C 0 0 0.2115 -2.3617 0.0000 O 0 0 -0.3741 -0.9798 0.0000 C 0 0 -1.8276 -0.6646 0.0000 C 0 0 -2.9513 -1.6555 0.0000 O 0 0 -4.3741 -1.1778 0.0000 C 0 0 -4.6748 0.2918 0.0000 C 0 0 -3.7769 1.0879 0.0000 O 0 0 -6.0978 0.7663 0.0000 C 0 0 -6.3383 1.9419 0.0000 O 0 0 -7.2202 -0.2289 0.0000 C 0 0 -8.6449 0.2429 0.0000 N 0 0 -9.7665 -0.7543 0.0000 C 0 0 -10.9057 -0.3771 0.0000 N 0 0 -9.5240 -1.9295 0.0000 N 0 0 -6.9196 -1.6984 0.0000 C 0 0 -7.8175 -2.4945 0.0000 O 0 0 -5.4966 -2.1729 0.0000 C 0 0 -5.1929 -3.6427 0.0000 N 0 0 -6.3132 -4.6413 0.0000 C 0 0 -6.0704 -5.8165 0.0000 N 0 0 -7.4525 -4.2644 0.0000 N 0 0 -1.9605 0.8295 0.0000 O 0 0 -0.5805 1.4175 0.0000 C 0 0 -0.3123 2.5872 0.0000 C 0 0 0.4052 0.2869 0.0000 C 0 0 1.0738 -0.7096 0.0000 O 0 0 1.0191 1.6422 0.0000 C 0 0 0.3356 2.6286 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 24 26 1 0 22 27 1 0 27 28 1 0 27 29 1 0 29 17 1 0 29 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 15 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 14 1 0 37 38 1 0 37 39 1 0 39 40 2 0 M END > CNC1C(O)C(O)C(CO)OC1OC2C(OC3C(O)C(O)C(N=C(N)N)C(O)C3N=C(N)N)OC(C)C2(O)C=O > 57-92-1 > CCRIS > 1 > . > DEFLORA,S, CAMOIRANO,A, ZANACCHI,P AND BENNICELLI,C, MUTAGENICITYTESTING WITH SALMONELLA TYPHIMURIUM STRAINS TA97 AND TA102 OF 30 DNA-DAMAGINGCOMPOUNDS, NEGATIVE WITH OTHER SALMONELLA STRAINS, MUTAT. RES. 134(2-3):159-165,1984 > 0 > 0 > 0 > 0 > 581.57406 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 7 1 0 M END > CC1=CC(=O)Oc2cc(N)ccc12 > 26093-31-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 175.18396 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.1357 0.4841 0.0000 C 0 0 -5.7998 1.6362 0.0000 C 0 0 -6.6298 2.5028 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -4.0059 3.1443 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > CC(=O)N(O)c1ccc2ccc3cccc4ccc1c2c34 > 95331-48-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 275.30131 > CV5 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 S 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4978 -0.7599 0.0000 C 0 0 -7.7089 -1.6232 0.0000 C 0 0 -7.2413 -3.0484 0.0000 N 0 0 -5.7413 -3.0442 0.0000 C 0 0 -5.2818 -1.6163 0.0000 N 0 0 -5.2060 2.9940 0.0000 C 0 0 -4.1689 3.5976 0.0000 O 0 0 -6.5082 3.7403 0.0000 N 0 0 -7.8563 3.1122 0.0000 C 0 0 -8.8658 4.2217 0.0000 C 0 0 -8.1226 5.5246 0.0000 C 0 0 -6.6538 5.2204 0.0000 C 0 0 -5.5400 6.2225 0.0000 C 0 0 -5.7883 7.3965 0.0000 O 0 0 -4.3990 5.8508 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 14 1 0 12 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > CC1SCC(NC1=O)C(=O)NC(Cc2c[nH]cn2)C(=O)N3CCCC3C(=O)N > 90243-66-6 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, YAMASHITA,Y, KITAYAMA,E, HAMASU,Y, NAGASAWA,H,WATANABE,M AND SUMI,N, MUTAGENICITY STUDIES OF MONTIRELIN HYDRATE (NS-3), J.TOXICOL. SCI. 20(SUPPL. 2):325-334, 1995 > 0 > 0 > 0 > 0 > 408.47525 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > CC(=O)Nc1ccc(cc1)c2ccc(N)cc2 > 3366-61-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 226.27376 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.1470 -8.1099 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 6.2253 -8.1139 0.0000 N 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > NC(=N)N=C(N)NCCc1ccccc1 > 834-28-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 205.2596 > CV5 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8917 2.2500 0.0000 O 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 3 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 M END > Cc1c2C3OC3c4ccccc4c2cc5ccccc15 > 1155-38-0 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 258.31385 > CV5 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 0.2408 4.8867 0.0000 O 0 0 1.4059 4.5994 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 1.0141 2.2701 0.0000 O 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 9 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 5 1 0 24 19 1 0 M END > OC1C=Cc2c(C1O)c3cc4ccccc4cc3c5ccccc25 > 132172-57-7 > CCRIS > 1 > . > KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990 > 0 > 1 > 0 > 0 > 312.36124 > CV1 $$$$ SciTegic02060916132D 30 29 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 20.7998 -1.2000 0.0000 O 0 0 22.0998 0.7500 0.0000 O 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 24.7029 2.2508 0.0000 C 0 0 25.7430 2.8494 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.6392 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 M END > CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC > NOCAS_M486 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 426.67279 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5030 2.7388 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.5190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 1 0 M END > Cc1ccc(C)c2c1c3ccccc3n2C > 18024-11-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 209.2863 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 3.2676 -2.7548 0.0000 C 0 0 4.0197 -1.4569 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > C1OC1c2ccc(cc2)c3ccccc3 > 36099-26-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 196.24448 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 2 1 0 10 11 2 0 7 12 1 0 M END > CC1=C(C)C(=O)C(=C(C)C1=O)C > 527-17-3 > EPA1 > 0 > DUROQUINO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 164.20107 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Cc1ccc(C)cc1 > 106-42-3 > VITIC > 0 > POLYXYLEN;XYLENE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 106.165 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -5.1695 0.9175 0.0000 O 0 0 -4.1292 1.5155 0.0000 N 0 0 -4.1273 2.7155 0.0000 O 0 0 -2.8315 0.7623 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 0.7442 -1.6517 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9416 -2.3838 0.0000 O 0 0 2.9404 0.0000 0.0000 C 0 0 2.2507 1.3976 0.0000 N 0 0 0.7805 1.6880 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 -1.1882 3.3930 0.0000 C 0 0 -1.6738 4.8122 0.0000 C 0 0 -0.6875 5.9424 0.0000 C 0 0 0.7844 5.6533 0.0000 C 0 0 1.2700 4.2341 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 13 20 1 0 20 7 1 0 20 21 2 0 21 4 1 0 M END > ON(=O)c1ccc2NC(=O)CN=C(c3ccccc3)c2c1 > 146-22-5 > CCRIS > 0 > NITRAZPAM > WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987 > 0 > 1 > 0 > 0 > 283.28202 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.0024 -3.9168 0.0000 Cl 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > ClCc1c2ccccc2cc3c1ccc4ccccc34 > 6325-54-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 276.75952 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > COc1cc(ccc1O)C(=O)C > 498-02-2 > EPA1 > 0 > ACETOVANI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 166.1739 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(C)c(O)c1 > 95-87-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 122.1644 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0744 2.3697 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 0.0024 -3.9168 0.0000 Cl 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 2 1 0 21 12 1 0 M END > Cc1c2ccccc2c(CCl)c3ccc4ccccc4c13 > 13345-62-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 290.7861 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CCc1cc(cc(CC)c1N)c2ccccc2 > 314084-63-4 > CCRIS > 0 > . > GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTA T. RES. 498(1-2):19-37,2001 > 0 > 0 > 0 > 1 > 225.32875 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > CC1=CC2CCCCC2c3ccccc13 > 121625-58-9 > CCRIS > 1 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 0 > 198.30342 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 2.5926 4.5000 0.0000 O 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -0.0001 7.2000 0.0000 O 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.3383 5.8500 0.0000 O 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 5 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 17 1 0 M END > Cc1cc2c3C4OC4C(O)C(O)c3ccc2c5ccccc15 > 110044-40-1 > CCRIS > 0 > . > AMIN,S, HUIE,K, HECHT,SS AND HARVEY,RG, SYNTHESIS OF6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES AND COMPARISON OF THEIR MUTAGENICITY TO5-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES, CARCINOGENESIS 7(12):2067-2070 ,1986 > 0 > 1 > 0 > 1 > 292.32853 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > CCCO > 71-23-8 > EPA1 > 0 > DR9500408;PROPANOL;PROALCHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 60.09502 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 17 18 1 0 18 19 1 0 19 7 1 0 19 20 2 0 20 3 1 0 M END > COc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1 > 2798-25-6 > EPA1 > 1 > BELLIDIFO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 274.2256 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > Nc1cccc(c1)N(=O)O > 99-09-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 140.13991 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.4342 -0.5401 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > Cc1ccc2ccc3c4ccccc4cc5ccc1c2c35 > 16757-81-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV4 $$$$ SciTegic02060916132D 44 49 0 0 0 0 999 V2000 -16.1011 -2.0363 0.0000 C 0 0 -16.0939 -3.2363 0.0000 O 0 0 -14.7901 -3.9797 0.0000 C 0 0 -13.4966 -3.2201 0.0000 C 0 0 -12.1920 -3.9604 0.0000 C 0 0 -10.8963 -3.2030 0.0000 C 0 0 -9.5921 -3.9455 0.0000 C 0 0 -8.2964 -3.1881 0.0000 C 0 0 -8.3032 -1.9881 0.0000 O 0 0 -6.9921 -3.9307 0.0000 O 0 0 -5.6963 -3.1734 0.0000 C 0 0 -5.6963 -1.6754 0.0000 C 0 0 -4.4151 -0.9264 0.0000 C 0 0 -3.1340 -1.6754 0.0000 C 0 0 -3.1340 0.0394 0.0000 C 0 0 -1.8528 -0.8870 0.0000 C 0 0 -1.8331 0.5322 0.0000 C 0 0 -0.5322 1.2812 0.0000 C 0 0 0.7096 0.5322 0.0000 C 0 0 0.8419 1.7249 0.0000 C 0 0 2.1287 1.0052 0.0000 C 0 0 3.0157 0.0000 0.0000 C 0 0 2.1287 -1.3994 0.0000 C 0 0 0.7096 -0.9264 0.0000 C 0 0 0.8419 -2.1191 0.0000 C 0 0 -0.5322 -1.6754 0.0000 C 0 0 -0.5322 -3.1734 0.0000 C 0 0 -1.8331 -3.9027 0.0000 C 0 0 -3.1340 -3.1734 0.0000 C 0 0 -4.4151 -3.9027 0.0000 C 0 0 -3.3617 -4.4774 0.0000 C 0 0 -5.4685 -4.4775 0.0000 C 0 0 2.5585 2.4425 0.0000 C 0 0 1.7349 3.3153 0.0000 C 0 0 4.0187 2.7893 0.0000 C 0 0 4.4494 4.2269 0.0000 C 0 0 5.9097 4.5737 0.0000 C 0 0 6.3404 6.0113 0.0000 C 0 0 7.5079 6.2886 0.0000 C 0 0 5.5168 6.8841 0.0000 C 0 0 -12.1810 -5.4604 0.0000 C 0 0 -13.4744 -6.2200 0.0000 C 0 0 -14.7790 -5.4797 0.0000 C 0 0 -15.8137 -6.0874 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 19 1 0 24 25 1 0 24 26 1 0 26 16 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 14 1 0 29 30 1 0 30 11 1 0 30 31 1 0 30 32 1 0 21 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 3 38 39 1 0 38 40 1 0 5 41 2 0 41 42 1 0 42 43 2 0 43 3 1 0 43 44 1 0 M END > COc1cc(C=CC(=O)OC2CCC34CC35CCC6(C)C(CCC6(C)C5CCC4C2(C)C)C(C)CCC=C(C)C)ccc1O > 11042-64-1 > CCRIS > 0 > . > TSUSHIMOTO,G, SHIBAHARA,T, AWOGI,T, KANEKO,E, SUTOU,S, YAMAMOTO,K ANDSHIRAKAWA, H, DNA-DAMAGING, MUTAGENIC, CLASTOGENIC AND CELL-CELL COMMUNICATIONINHIBITORY PROPERTIES OF GAMMA-ORYZANOL, J. TOXICOL. SCI. 16(4):191-202,1991 > 0 > 0 > 0 > 0 > 602.88612 > CV2 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -3.8587 -4.9474 0.0000 C 0 0 -2.6976 -5.2501 0.0000 C 0 0 -2.3796 -6.4072 0.0000 O 0 0 -1.6438 -4.1814 0.0000 O 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -5.5270 0.5841 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 23 18 1 0 15 24 1 0 24 5 1 0 24 25 2 0 25 7 1 0 25 12 1 0 M END > CC(=O)OC1Cc2c(C)ccc3cc4c(ccc5ccccc45)c1c23 > 7319-59-7 > CCRIS > 1 > . > ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTER ACT. 58(3):253-275,1986 > 0 > 1 > 0 > 1 > 326.38781 > CV4 $$$$ SciTegic02060916132D 98103 0 0 0 0 999 V2000 14.0497 -8.0822 0.0000 C 0 0 13.0104 -7.4822 0.0000 C 0 0 11.9714 -8.0825 0.0000 O 0 0 13.0109 -5.9813 0.0000 C 0 0 11.7096 -5.2336 0.0000 N 0 0 10.4110 -5.9858 0.0000 C 0 0 10.4130 -7.1858 0.0000 O 0 0 9.1097 -5.2381 0.0000 C 0 0 9.1076 -4.0381 0.0000 C 0 0 7.8110 -5.9903 0.0000 C 0 0 7.8131 -7.1903 0.0000 O 0 0 6.5097 -5.2426 0.0000 C 0 0 6.5076 -4.0426 0.0000 C 0 0 5.2110 -5.9949 0.0000 N 0 0 3.9097 -5.2471 0.0000 C 0 0 3.9076 -4.0471 0.0000 O 0 0 2.6110 -5.9994 0.0000 C 0 0 1.3097 -5.2516 0.0000 N 0 0 1.3057 -3.7508 0.0000 C 0 0 2.3435 -3.1484 0.0000 O 0 0 0.0044 -3.0031 0.0000 C 0 0 -1.2916 -3.7584 0.0000 N 0 0 -2.5937 -3.0138 0.0000 C 0 0 -2.5998 -1.5138 0.0000 N 0 0 -1.3039 -0.7584 0.0000 C 0 0 -1.3088 0.4416 0.0000 N 0 0 -0.0018 -1.5031 0.0000 C 0 0 1.0350 -0.8988 0.0000 C 0 0 -3.8919 -3.7668 0.0000 C 0 0 -3.8914 -5.2677 0.0000 C 0 0 -5.1905 -6.0193 0.0000 C 0 0 -5.1901 -7.2193 0.0000 O 0 0 -6.2301 -5.4200 0.0000 N 0 0 -5.1936 -3.0199 0.0000 N 0 0 -6.4919 -3.7730 0.0000 C 0 0 -7.7936 -3.0261 0.0000 C 0 0 -7.7965 -1.8261 0.0000 N 0 0 -9.0918 -3.7791 0.0000 C 0 0 -10.1327 -3.1819 0.0000 O 0 0 -9.0890 -4.9791 0.0000 N 0 0 2.6136 -7.5001 0.0000 C 0 0 1.3139 -8.2507 0.0000 O 0 0 1.3133 -9.7516 0.0000 C 0 0 2.6135 -10.4996 0.0000 O 0 0 2.6159 -11.9996 0.0000 C 0 0 3.9183 -12.7454 0.0000 C 0 0 4.9558 -12.1423 0.0000 O 0 0 1.3180 -12.7517 0.0000 C 0 0 1.3198 -13.9517 0.0000 O 0 0 0.0178 -12.0037 0.0000 C 0 0 -1.0205 -12.6053 0.0000 O 0 0 0.0155 -10.5037 0.0000 C 0 0 -1.2840 -9.7527 0.0000 O 0 0 -2.5845 -10.5016 0.0000 C 0 0 -2.5832 -12.0017 0.0000 O 0 0 -3.8815 -12.7529 0.0000 C 0 0 -3.8771 -14.2537 0.0000 C 0 0 -2.8364 -14.8513 0.0000 O 0 0 -5.1813 -12.0041 0.0000 C 0 0 -6.2200 -12.6051 0.0000 O 0 0 -5.1827 -10.5041 0.0000 C 0 0 -6.4816 -9.7523 0.0000 O 0 0 -6.4809 -8.2514 0.0000 C 0 0 -7.5194 -7.6503 0.0000 O 0 0 -5.4411 -7.6523 0.0000 N 0 0 -3.8843 -9.7529 0.0000 C 0 0 -3.8855 -8.5529 0.0000 O 0 0 3.9139 -8.2498 0.0000 C 0 0 4.0563 -9.7302 0.0000 C 0 0 5.5244 -10.0376 0.0000 N 0 0 6.2705 -8.7363 0.0000 C 0 0 5.2634 -7.6246 0.0000 N 0 0 14.3096 -5.2291 0.0000 C 0 0 14.3075 -4.0291 0.0000 O 0 0 15.6109 -5.9768 0.0000 N 0 0 16.9096 -5.2245 0.0000 C 0 0 18.2109 -5.9723 0.0000 C 0 0 19.5096 -5.2200 0.0000 C 0 0 20.8631 -5.8363 0.0000 N 0 0 21.8629 -4.7182 0.0000 C 0 0 21.1084 -3.4217 0.0000 C 0 0 19.6423 -3.7387 0.0000 S 0 0 23.3560 -4.8698 0.0000 C 0 0 24.1845 -6.0992 0.0000 N 0 0 25.6213 -5.6685 0.0000 C 0 0 25.6557 -4.1689 0.0000 C 0 0 24.2402 -3.6728 0.0000 S 0 0 26.8148 -6.5743 0.0000 C 0 0 26.6641 -7.7648 0.0000 O 0 0 28.1987 -5.9935 0.0000 N 0 0 29.3942 -6.9008 0.0000 C 0 0 30.7781 -6.3199 0.0000 C 0 0 31.9736 -7.2273 0.0000 C 0 0 33.3575 -6.6464 0.0000 C 0 0 34.5530 -7.5537 0.0000 N 0 0 35.9369 -6.9729 0.0000 C 0 0 36.8928 -7.6984 0.0000 N 0 0 36.0876 -5.7824 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 54 1 0 66 67 1 0 41 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 71 72 2 0 72 68 1 0 4 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 78 1 0 80 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 87 83 1 0 85 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 2 3 96 97 1 0 96 98 1 0 M END > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCCN=C(N)N > NOCAS_M186 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 1425.50685 > CV4 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 -8.4870 14.9034 0.0000 C 0 0 -7.4505 14.2988 0.0000 C 0 0 -7.4562 12.7980 0.0000 O 0 0 -6.1598 12.0418 0.0000 C 0 0 -5.1181 12.6375 0.0000 O 0 0 -6.1655 10.5410 0.0000 C 0 0 -4.8691 9.7848 0.0000 N 0 0 -4.8749 8.2840 0.0000 C 0 0 -5.9166 7.6883 0.0000 O 0 0 -3.5785 7.5278 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 S 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 15 1 0 23 19 2 0 M END > CCOC(=O)CNC(=O)CCCCSc1ncnc2[nH]cnc12 > 22181-94-8 > EPA1 > 0 > BUTOCIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 337.39736 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 -18.6802 -0.5454 0.0000 C 0 0 -17.6419 -1.1470 0.0000 C 0 0 -16.3405 -0.3993 0.0000 C 0 0 -15.0419 -1.1517 0.0000 C 0 0 -13.7406 -0.4040 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 M END > CCCCCCCCCCCCCCC1CO1 > NOCAS_M412 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 240.42468 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > ON(=O)c1ccc(F)c(c1)N(=O)O > 70-34-8 > VITIC > 1 > FDNB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 190.12918 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > Cn1cnc2ccc(cc12)N(=O)O > 5381-79-3 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > -1 > 0 > 0 > 179.17596 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 M END > BrC1CCN(CC1Br)N=O > 57541-73-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 271.93782 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 6 2 0 14 9 1 0 M END > CCC(=O)Nc1snc2ccccc12 > 67019-20-9 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 206.2642 > CV2 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -1.5230 10.3506 0.0000 C 0 0 -2.5645 9.7546 0.0000 C 0 0 -2.5713 8.2538 0.0000 N 0 0 -1.2762 7.4953 0.0000 C 0 0 -1.2829 6.2953 0.0000 C 0 0 -3.8739 7.5084 0.0000 C 0 0 -3.8807 6.0076 0.0000 C 0 0 -2.5835 5.2544 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 Cl 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8880 3.0076 0.0000 C 0 0 -5.1852 3.7608 0.0000 C 0 0 -5.1815 5.2608 0.0000 C 0 0 -6.2193 5.8633 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 15 1 0 9 22 2 0 22 23 1 0 23 24 2 0 24 7 1 0 24 25 1 0 M END > CCN(CC)Cc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O > 86-42-0 > EPA1 > 0 > AMODIAQUI;AMODIAHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 355.86118 > CV2 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 -2.8447 5.8460 0.0000 C 0 0 -3.8860 5.2496 0.0000 C 0 0 -3.8912 3.7496 0.0000 O 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -6.4893 3.7586 0.0000 C 0 0 -7.5306 3.1622 0.0000 O 0 0 -6.4841 5.2586 0.0000 C 0 0 -7.5212 5.8621 0.0000 O 0 0 -5.1825 6.0041 0.0000 C 0 0 -5.1783 7.2041 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 13 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 10 1 0 23 24 2 0 24 6 1 0 4 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 2 1 0 29 30 1 0 M END > CC1OC(Oc2cc(O)c3C(=O)c4c(O)cc(C)cc4C(=O)c3c2)C(O)C(O)C1O > 69686-05-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 416.37809 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > ClC(Cl)Cl > 67-66-3 > VITIC > 0 > CHLOROFOR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 119.37764 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4969 -0.4591 0.0000 C 0 0 -7.5395 1.3388 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 6 14 1 0 14 15 2 0 15 3 1 0 M END > COc1ccc(CNC(=O)C(C)Br)cc1 > 142713-63-1 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONE LLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992 > 0 > 1 > 0 > 1 > 272.13836 > CV3 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 3.7803 3.3805 0.0000 C 0 0 3.4707 2.2211 0.0000 N 0 0 2.0200 1.8300 0.0000 C 0 0 1.0100 3.0100 0.0000 C 0 0 -0.5200 2.9400 0.0000 C 0 0 -1.4400 1.6900 0.0000 C 0 0 -2.9300 2.0900 0.0000 C 0 0 -3.9800 0.9900 0.0000 C 0 0 -5.4310 1.3742 0.0000 O 0 0 -5.7458 2.5322 0.0000 C 0 0 -3.6000 -0.4900 0.0000 C 0 0 -4.6509 -1.5605 0.0000 O 0 0 -4.3303 -2.7169 0.0000 C 0 0 -2.1200 -0.8500 0.0000 C 0 0 -1.7270 -2.2988 0.0000 O 0 0 -2.5724 -3.1504 0.0000 C 0 0 -1.0300 0.2100 0.0000 C 0 0 0.3700 -0.4000 0.0000 C 0 0 0.1000 -1.9000 0.0000 C 0 0 1.1000 -3.0600 0.0000 C 0 0 2.6400 -3.0000 0.0000 C 0 0 3.3382 -4.3303 0.0000 O 0 0 2.6974 -5.3449 0.0000 C 0 0 3.5600 -1.7500 0.0000 C 0 0 4.7397 -1.9700 0.0000 O 0 0 3.1600 -0.2800 0.0000 C 0 0 1.7400 0.3100 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 6 1 0 17 18 1 0 18 19 2 3 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 24 26 1 0 26 27 2 3 27 3 1 0 27 18 1 0 M END > CNC1CCc2cc(OC)c(OC)c(OC)c2C3=CC=C(OC)C(=O)C=C13 > 477-30-5 > CCRIS > 0 > DEMECOLCI;DEMECOHCL > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 371.42689 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Clc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > 118-74-1 > VITIC > 0 > HEXACLBEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 284.7822 > TRAIN $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 4 8 1 0 8 9 2 0 M END > OC1CN(CCO1)N=O > 67587-52-4 > CCRIS > 1 > . > HECHT,SS, N-NITROSO-2-HYDROXYMORPHOLINE, A MUTAGENIC METABOLITE OF N-NITROSODIETHANOLAMINE, CARCINOGENESIS 5(12):1745-1747, 1984 > 0 > 1 > 0 > 1 > 132.11792 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 N 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 C 0 0 -4.1898 -0.2984 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 2 0 M END > Clc1ccc(cc1)N2C(=O)CCC2=O > 6943-00-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 209.62902 > CV4 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4007 1.4818 0.0000 C 0 0 -11.6971 0.7273 0.0000 C 0 0 -11.6919 -0.7727 0.0000 C 0 0 -10.3903 -1.5182 0.0000 C 0 0 -9.0939 -0.7637 0.0000 C 0 0 -5.2060 2.9940 0.0000 C 0 0 -4.1689 3.5976 0.0000 O 0 0 -6.5082 3.7403 0.0000 C 0 0 -6.5161 5.2403 0.0000 C 0 0 -7.8190 5.9835 0.0000 C 0 0 -9.1141 5.2268 0.0000 C 0 0 -9.1063 3.7268 0.0000 C 0 0 -7.8034 2.9836 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > Clc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 220168-45-6 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 381.80904 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -1.5627 3.6028 0.0000 O 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 5.1965 -1.5005 0.0000 S 0 0 5.1973 -2.7005 0.0000 O 0 0 6.2356 -0.9002 0.0000 O 0 0 6.2360 -2.1000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 4 1 0 19 8 2 0 13 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 M END > ON(=O)c1cccc2C(=O)c3cc(ccc3C(=O)c12)S(=O)(=O)O > 6483-86-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 335.28875 > CV2 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 5.2175 -4.4951 0.0000 C 0 0 6.2578 -3.8970 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1863 -7.5109 0.0000 C 0 0 6.4838 -8.2636 0.0000 C 0 0 7.7844 -7.5162 0.0000 C 0 0 7.7875 -6.0162 0.0000 C 0 0 6.4900 -5.2636 0.0000 C 0 0 2.5902 -6.0059 0.0000 C 0 0 2.5876 -7.5059 0.0000 C 0 0 1.2872 -8.2537 0.0000 C 0 0 -0.0105 -7.5014 0.0000 C 0 0 -0.0079 -6.0014 0.0000 C 0 0 1.2925 -5.2537 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 3 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 11 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > O=C(NC1CCCCC1)OC(C#C)(c2ccccc2)c3ccccc3 > 10087-89-5 > EPA1 > 1 > ENPROMATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 333.42352 > TRAIN $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 1.0556 3.5932 0.0000 Cl 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 C 0 0 1.0556 -3.5932 0.0000 Cl 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 3 1 0 18 13 1 0 M END > ClCc1c2ccccc2c(CCl)c3ccccc13 > 10387-13-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 275.17248 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 2 0 4 11 1 0 11 12 2 0 M END > CC1CN(CC(C)N1N=O)N=O > 55380-34-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 172.18508 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 F 0 0 -2.5984 -2.7004 0.0000 F 0 0 -3.6377 -2.1009 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > ON(=O)c1cccc(c1)C(F)(F)F > 98-46-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 193.12324 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 9.7121 -5.5004 0.0000 O 0 0 8.5365 -5.2597 0.0000 C 0 0 8.0623 -3.8366 0.0000 C 0 0 6.5928 -3.5357 0.0000 O 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 6.0717 -6.0810 0.0000 C 0 0 5.2755 -6.9788 0.0000 O 0 0 7.5412 -6.3819 0.0000 C 0 0 7.9206 -7.5203 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 12 1 0 5 18 1 0 18 19 1 0 18 20 1 0 20 2 1 0 20 21 1 0 M END > OC1COC(NCCc2c[nH]c3ccccc23)C(O)C1O > 111955-22-7 > CCRIS > 1 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 0 > 0 > 0 > 292.3303 > CV5 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.0536 2.0744 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 O 0 0 -3.8990 -0.7455 0.0000 C 0 0 -3.8969 0.4545 0.0000 O 0 0 -5.2003 -1.4932 0.0000 C 0 0 -6.4990 -0.7410 0.0000 C 0 0 -7.8003 -1.4887 0.0000 C 0 0 -9.0994 -0.7388 0.0000 C 0 0 -10.3984 -1.4887 0.0000 C 0 0 -10.3985 -2.9887 0.0000 C 0 0 -11.4377 -3.5887 0.0000 O 0 0 -9.0994 -3.7388 0.0000 C 0 0 -9.0995 -4.9388 0.0000 O 0 0 -7.8004 -2.9888 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -1.2999 2.2084 0.0000 C 0 0 -2.3394 1.6089 0.0000 O 0 0 -1.2998 3.4084 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 7 21 1 0 21 2 1 0 21 22 1 0 4 23 1 0 23 24 2 0 23 25 1 0 M END > OC1CC(O)(CC(OC(=O)C=Cc2ccc(O)c(O)c2)C1O)C(=O)O > 327-97-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 354.30872 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 0.0446 3.6095 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 0.8955 2.0810 0.0000 C 0 0 2.8908 1.4370 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 0.9024 -2.0874 0.0000 C 0 0 2.8923 -1.4292 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 5 1 0 15 16 1 0 15 17 1 0 3 18 1 0 18 19 2 0 18 20 1 0 M END > Cc1c(cc2c(c1N(=O)O)C(C)(C)CC2(C)C)N(=O)O > 116-66-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 282.33547 > CV1 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 6.7923 -5.9172 0.0000 C 0 0 6.3036 -4.8212 0.0000 O 0 0 4.8111 -4.6641 0.0000 C 0 0 4.1059 -5.6350 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 3.3615 1.3842 0.0000 O 0 0 5.6819 1.0557 0.0000 C 0 0 5.9267 2.2304 0.0000 O 0 0 6.5772 0.2566 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 13 20 1 0 20 5 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > COC(=O)c1oc(N(O)C(=O)C)c(c2ccccc2)c1c3ccccc3 > 133960-22-2 > CCRIS > 0 > . > SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN S ALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991 > 0 > 0 > 0 > 1 > 351.35268 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -3.8999 0.7576 0.0000 N 0 0 -4.9372 1.3609 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -2.5765 7.5048 0.0000 N 0 0 -1.5343 8.0997 0.0000 O 0 0 -3.6126 8.1102 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > OC1COC(C(O)C1O)N(N=O)c2ccc(cc2)N(=O)O > NOCAS_M235 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 301.2527 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 7.5395 -1.3388 0.0000 O 0 0 6.4969 0.4591 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 12 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 M END > NC(CC(=O)c1cccc(O)c1N)C(=O)O > 484-78-6 > CCRIS > 0 > HOKYNURE3 > HASHIZUME,T, SANTO,H, TSUJISAWA,H, KOSAKA,K, OZAWA,T, YAMASHITA,M ANDKINAE,N,MUTAGENIC ACTIVITIES OF TRYPTOPHAN METABOLITES BEFORE AND AFTER NITRITETREATMENT, FOOD CHEM. TOXICOL. 29(12):839-844, 1991 > 0 > 0 > 0 > 0 > 224.21328 > CV5 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 1 2 2 0 M END > C=O > 50-00-0 > VITIC > 1 > FORMALDEH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 1 > 1 > 30.02597 > TRAIN $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -2.6394 0.8543 0.0000 N 0 0 -3.5300 0.0501 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 5 7 1 0 7 8 2 0 M END > OC1CCN(C1)N=O > 56222-35-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 116.11851 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Oc1ccccc1c2ccccc2 > 132-27-4 > EPA2 > 0 > PHPHENOL;LYSOVET > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 170.2072 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 5.0886 2.2395 0.0000 C 0 0 4.1192 2.9468 0.0000 C 0 0 4.2475 4.1399 0.0000 O 0 0 2.7500 2.3400 0.0000 C 0 0 2.4200 0.8400 0.0000 C 0 0 3.2253 -0.0497 0.0000 O 0 0 0.8900 0.6600 0.0000 C 0 0 -0.2100 -0.3300 0.0000 C 0 0 -1.5500 0.4100 0.0000 C 0 0 -2.8900 -0.3300 0.0000 C 0 0 -2.8900 -1.8700 0.0000 C 0 0 -4.2300 -2.6400 0.0000 C 0 0 -4.2300 -4.1900 0.0000 C 0 0 -2.8900 -4.9600 0.0000 C 0 0 -1.5500 -4.1900 0.0000 C 0 0 0.1400 -4.6500 0.0000 N 0 0 0.9900 -3.1200 0.0000 C 0 0 -0.2100 -1.8700 0.0000 C 0 0 -1.5500 -2.6400 0.0000 C 0 0 -1.2300 1.9200 0.0000 C 0 0 -0.8429 3.0559 0.0000 C 0 0 -2.3997 1.6523 0.0000 C 0 0 0.2800 2.0800 0.0000 N 0 0 1.4100 3.1100 0.0000 C 0 0 1.2797 4.3029 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 8 1 0 18 19 1 0 19 11 1 0 19 15 2 0 9 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 7 1 0 23 24 1 0 24 4 1 0 24 25 2 0 M END > CC(=O)C1=C(O)C2C3C(Cc4cccc5[nH]cc3c45)C(C)(C)N2C1=O > 18172-33-3 > GENETOX > 1 > . > MUTAT RES 25:187-196,1974 > 0 > 0 > 0 > 0 > 336.3844 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 0.1920 3.1466 0.0000 O 0 0 1.3223 3.5496 0.0000 N 0 0 1.5381 4.7300 0.0000 O 0 0 2.4500 2.5800 0.0000 C 0 0 5.1900 2.5800 0.0000 C 0 0 5.1900 1.2400 0.0000 C 0 0 3.7700 0.5200 0.0000 C 0 0 2.4200 1.3000 0.0000 C 0 0 1.0500 0.5400 0.0000 C 0 0 1.0500 -1.0100 0.0000 C 0 0 2.3600 -1.8100 0.0000 C 0 0 3.7700 -1.0700 0.0000 C 0 0 5.1300 -1.8300 0.0000 C 0 0 6.4800 -1.1000 0.0000 C 0 0 7.8800 -1.8900 0.0000 C 0 0 9.2700 -1.1000 0.0000 C 0 0 9.2700 0.4600 0.0000 C 0 0 10.6500 1.2100 0.0000 C 0 0 10.6500 2.8200 0.0000 C 0 0 9.2700 3.6100 0.0000 C 0 0 7.9100 2.8200 0.0000 C 0 0 7.9100 1.2100 0.0000 C 0 0 6.5100 0.4600 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 6 1 0 23 14 1 0 M END > ON(=O)C1=Cc2c3c1cccc3cc4ccc5ccccc5c24 > 107673-65-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 299.32272 > CV1 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -2.8039 -3.2193 0.0000 N 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > c1ccc2c(c1)nc3ccc4cccc5ccc2c3c45 > 24930-41-4 > CCRIS > 1 > . > FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992 > 0 > 1 > 0 > 0 > 253.29733 > CV5 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 -8.8274 5.4128 0.0000 C 0 0 -7.7871 6.0110 0.0000 C 0 0 -7.7854 7.2110 0.0000 O 0 0 -6.4889 5.2579 0.0000 O 0 0 -6.4910 3.7571 0.0000 C 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 C 0 0 -6.4976 0.7577 0.0000 C 0 0 -7.5349 1.3610 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 17 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 14 1 0 27 28 2 0 28 10 1 0 28 29 1 0 M END > CC(=O)OCCC(C=O)c1c(O)cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c1O > 52021-61-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 400.33563 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.5517 0.8722 0.0000 C 0 0 -7.5554 1.9869 0.0000 S 0 0 -6.8054 3.2859 0.0000 C 0 0 -5.3382 2.9741 0.0000 C 0 0 -7.4120 4.6559 0.0000 N 0 0 -6.7053 5.6257 0.0000 O 0 0 -8.6052 4.7834 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 13 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 3 1 0 M END > COc1ccc(NC(=O)c2csc(c2)N(=O)O)cc1 > 146795-26-8 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 280.29967 > CV4 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 10.4024 -2.6841 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 14.0386 -0.8781 0.0000 O 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 2 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 13 1 0 19 20 1 0 19 21 1 0 M END > CC(=CC=O)C=CC=C(C)C=CC1=C(C)CCCC1(C)C > 116-31-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 284.43572 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 8.8384 -0.9027 0.0000 C 0 0 7.7988 -1.5020 0.0000 C 0 0 6.4990 -0.7516 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 7.7984 -2.7020 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 9 1 0 14 15 2 0 2 16 1 0 M END > CC(=CCCC(C)(O)C1CCC=CC1=O)C > 115655-93-1 > CCRIS > 1 > . > COMPADRE,CM, HUSSAIN,RA, LOPEZ DE COMPADRE,RL, PEZZUTO,JM ANDKINGHORN,AD, POTENTIAL SWEETENING AGENTS OF PLANT ORIGIN. 14. ANALYSIS OFSTRUCTURAL FEATURES RESPONSIBLE FOR THE SWEETNESS OF THE SESQUITER PENE,HERNANDULCIN, EXPERIENTIA 44(5):447-449, 1988 > 0 > 0 > 0 > 0 > 222.32328 > CV2 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 6.4370 6.4450 0.0000 C 0 0 6.0627 5.3049 0.0000 C 0 0 4.5939 4.9964 0.0000 N 0 0 3.5904 6.1125 0.0000 C 0 0 2.4163 5.8646 0.0000 C 0 0 4.1257 3.5705 0.0000 C 0 0 2.6569 3.2621 0.0000 C 0 0 2.1895 1.8383 0.0000 N 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -1.7220 -3.0848 0.0000 C 0 0 -1.7036 -4.2846 0.0000 O 0 0 -0.4751 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 -5.3776 1.9826 0.0000 Cl 0 0 -3.0570 2.1275 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 S 0 0 0.7849 1.3839 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 1 0 25 8 1 0 25 26 2 0 26 10 1 0 26 16 1 0 M END > CCN(CC)CCn1nc2ccc(CO)c3c4ccc(Cl)cc4Sc1c23 > 43047-59-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 387.92617 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.6688 3.5878 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > CCOc1ccc2nc(N)sc2c1 > 94-45-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 194.2535 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -5.1981 1.4978 0.0000 C 0 0 -6.2364 0.8963 0.0000 O 0 0 -5.2002 2.6978 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 5.1965 1.5004 0.0000 C 0 0 6.4944 0.7484 0.0000 O 0 0 7.7947 1.4963 0.0000 C 0 0 9.0917 0.7412 0.0000 C 0 0 9.0880 -0.4588 0.0000 O 0 0 7.7970 2.9963 0.0000 C 0 0 8.8372 3.5946 0.0000 O 0 0 6.4992 3.7484 0.0000 C 0 0 6.5011 4.9484 0.0000 O 0 0 5.1990 3.0005 0.0000 C 0 0 4.1607 3.6022 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 19 1 0 28 29 1 0 18 30 1 0 30 31 1 0 30 32 2 0 32 13 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 2 1 0 35 10 2 0 M END > Cc1c(C(=O)O)c(O)cc2C(=O)c3c(O)c(O)c(C4OC(CO)C(O)C(O)C4O)c(O)c3C(=O)c12 > 1260-17-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 492.38639 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > COc1c(Cl)ccc(Cl)c1C(=O)O > 1918-00-9 > EPA1 > 0 > DICAMBA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 221.03744 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.2688 -5.8520 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 N 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9142 -9.4482 0.0000 C 0 0 -4.9521 -8.8462 0.0000 C 0 0 -4.9499 -7.6464 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > CC(=O)c1cc(N)ccc1OCC(O)CNC(C)(C)C > 56980-94-0 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989 > 0 > 0 > 0 > 0 > 280.36266 > CV5 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 -5.2018 2.7678 0.0000 O 0 0 -4.1599 2.1724 0.0000 C 0 0 -4.1599 0.6471 0.0000 C 0 0 -5.1807 0.0162 0.0000 I 0 0 -2.8657 0.0000 0.0000 C 0 0 -1.5253 0.6471 0.0000 C 0 0 -1.5253 2.1724 0.0000 C 0 0 -0.2311 2.9351 0.0000 O 0 0 1.0400 2.1724 0.0000 C 0 0 2.3804 2.9351 0.0000 C 0 0 2.3895 4.1350 0.0000 I 0 0 3.6746 2.1724 0.0000 C 0 0 4.7165 2.7678 0.0000 O 0 0 3.6746 0.6471 0.0000 C 0 0 4.6954 0.0162 0.0000 I 0 0 2.3804 0.0000 0.0000 C 0 0 1.0400 0.6471 0.0000 C 0 0 -0.2311 0.0000 0.0000 C 0 0 1.1324 -0.6471 0.0000 O 0 0 1.0169 -2.1493 0.0000 C 0 0 1.9397 -2.9164 0.0000 O 0 0 -0.3698 -2.5191 0.0000 C 0 0 -1.0400 -3.8826 0.0000 C 0 0 -2.5422 -3.9750 0.0000 C 0 0 -3.3742 -2.7502 0.0000 C 0 0 -2.7040 -1.3866 0.0000 C 0 0 -1.2018 -1.2711 0.0000 C 0 0 -2.8657 2.9351 0.0000 C 0 0 -2.8749 4.1350 0.0000 I 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 9 1 0 17 18 1 0 18 6 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 18 1 0 27 22 1 0 7 28 2 0 28 2 1 0 28 29 1 0 M END > Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C24OC(=O)c5ccccc45)c1I > 16423-68-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 835.8924 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.0556 3.5932 0.0000 O 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > OCc1c2ccccc2cc3ccccc13 > 1468-95-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 208.25518 > TRAIN $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 0.2606 0.1503 0.0000 O 0 0 2.3394 0.1503 0.0000 O 0 0 1.3000 -0.4500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 M END > CS(=O)(=O)O > 75-75-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 96.10566 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > CCCCCNCCCCC > 2050-92-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 157.29632 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 8.8927 8.0176 0.0000 O 0 0 7.8467 7.4296 0.0000 C 0 0 6.5551 8.1941 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1965 1.5005 0.0000 C 0 0 6.2361 0.9011 0.0000 F 0 0 5.1961 2.7005 0.0000 F 0 0 6.2355 2.1010 0.0000 F 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 22 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 7 29 1 0 29 30 1 0 30 4 1 0 M END > OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 > 146-56-5 > EPA1 > 0 > FLUPHENAZ;FLUPHEHCL;FLUPHEMAL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 437.52154 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc2nc3ccccc3c(N)c2c1 > 23043-62-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 209.24653 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 Cl 0 0 0.2606 0.1503 0.0000 O 0 0 2.3394 0.1503 0.0000 O 0 0 1.3000 -0.4500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 2 0 M END > OCl(=O)(=O)=O > 7790-98-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 100.45853 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 -2.5996 2.7004 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > CC1=CCC(CC1)C(C)(C)O > 98-55-5 > CCRIS > 0 > TERPINEOA > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 154.24932 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.2707 -1.9497 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.3239 -0.1258 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2707 -1.9497 0.0000 C 0 0 -2.3239 -0.1258 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 2 1 0 11 12 1 0 M END > CC1(C)CC(O)CC(C)(C)N1O > 2226-96-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 173.25266 > CV2 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -3.6025 -8.3569 0.0000 C 0 0 -2.4859 -8.7964 0.0000 O 0 0 -1.3110 -7.8624 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 6 23 1 0 23 24 2 0 24 3 1 0 M END > COc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1 > 126370-99-8 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 313.39236 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(N)C(O)c1ccccc1 > 154-41-6 > VITIC > 0 > NORPSEPHE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 151.20561 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 2 9 1 0 9 10 1 0 10 11 2 0 M END > CC(CCC=C(C)C)CC=O > 106-23-0 > CCRIS > 0 > CITRONEAL > GOMES-CARNEIRO,MR, FELZENSZWALB,I AND PAUMGARTTEN,FJR, MUTAGENICITYTESTING OF (+/-)-CAMPHOR, 1,8-CINEOLE, CITRAL, CITRONELLAL, (-)-MENTHOL ANDTERPINEOL WITH THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES. 416(1,2):129-136,1998 > 0 > 0 > 0 > 0 > 154.24932 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 2 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > Cn1cc2ccc(cc2n1)N(=O)O > 6850-22-2 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 1 > 0 > 0 > 179.17596 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -5.3200 0.7861 0.0000 C 0 0 -6.6102 1.5527 0.0000 C 0 0 -7.1373 2.9349 0.0000 C 0 0 -8.6180 3.1745 0.0000 C 0 0 -9.5659 2.0119 0.0000 C 0 0 -9.0330 0.6098 0.0000 C 0 0 -7.5522 0.3702 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > Fc1ccc(cc1)C(=O)C2OC2c3ccccc3 > 73936-27-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 242.24504 > CV2 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 14.0386 -0.8781 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -5.2156 -10.4976 0.0000 C 0 0 -5.2187 -11.9984 0.0000 C 0 0 -6.2588 -12.5969 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC > 117-84-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 390.55611 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 1.5020 -3.0100 0.0000 C 0 0 1.5000 -1.8100 0.0000 C 0 0 2.8300 -1.0300 0.0000 C 0 0 4.1600 -1.8100 0.0000 C 0 0 5.5000 -1.0300 0.0000 C 0 0 5.5000 0.5000 0.0000 C 0 0 6.5386 1.1011 0.0000 O 0 0 4.1600 1.2700 0.0000 C 0 0 2.8300 0.5000 0.0000 C 0 0 1.5000 1.2700 0.0000 C 0 0 0.1600 0.5000 0.0000 C 0 0 -1.1400 1.2700 0.0000 C 0 0 -2.4800 0.5000 0.0000 C 0 0 -3.8100 1.2700 0.0000 C 0 0 -5.1500 0.5000 0.0000 C 0 0 -6.1886 1.1011 0.0000 O 0 0 -5.1500 -1.0300 0.0000 C 0 0 -3.8100 -1.8100 0.0000 C 0 0 -3.8080 -3.0100 0.0000 O 0 0 -2.4800 -1.0300 0.0000 C 0 0 -1.1400 -1.8100 0.0000 C 0 0 -1.1320 -3.0100 0.0000 O 0 0 0.1600 -1.0300 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 M END > CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1 > 17924-92-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 318.36427 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 7 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 M END > Oc1cc2ccc(cc2cc1S(=O)(=O)O)S(=O)(=O)O > 135-51-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 304.29631 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 0.0446 3.6095 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 4 1 0 12 8 2 0 M END > ON(=O)c1cccc2cnsc12 > 89641-97-4 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 182.19974 > CV2 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 S 0 0 2.5951 3.0039 0.0000 C 0 0 1.2934 3.7495 0.0000 C 0 0 1.2883 5.2495 0.0000 C 0 0 0.2470 5.8459 0.0000 Cl 0 0 2.5847 6.0040 0.0000 C 0 0 3.8863 5.2585 0.0000 C 0 0 3.8915 3.7585 0.0000 C 0 0 4.9328 3.1621 0.0000 O 0 0 5.1819 6.0161 0.0000 N 0 0 5.1761 7.2161 0.0000 O 0 0 6.2243 5.4215 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 3 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 2 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > Oc1c(Sc2cc(Cl)cc(c2O)N(=O)O)cc(Cl)cc1N(=O)O > 852-20-0 > CCRIS > 0 > OXINIDE > YOSHIMURA,H, NAKAMURA,M AND KOEDA,T, LACK OF MUTAGENICITY OFFASCIOLICIDES, VET. RES. COMMUN. 9(2):147-152, 1985 > 0 > 0 > 0 > 0 > 381.1886 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -0.1363 3.9856 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3cc4ccccc4c5ccc1c2c35 > 70021-99-7 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 299.32271 > CV5 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -12.5362 -5.7022 0.0000 C 0 0 -11.4980 -5.1003 0.0000 O 0 0 -11.4998 -3.5995 0.0000 C 0 0 -12.5399 -3.0010 0.0000 O 0 0 -10.2014 -2.8467 0.0000 C 0 0 -10.2010 -1.3467 0.0000 C 0 0 -8.9018 -0.5970 0.0000 C 0 0 -7.6029 -1.3473 0.0000 C 0 0 -6.3014 -0.5998 0.0000 C 0 0 -5.0029 -1.3524 0.0000 N 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 O 0 0 -7.6033 -2.8473 0.0000 C 0 0 -8.9025 -3.5970 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 22 1 0 22 14 1 0 22 23 2 0 23 11 1 0 23 24 1 0 8 25 1 0 25 26 2 0 26 5 1 0 M END > COC(=O)c1ccc(C=Nn2nnc3c4ccccc4nc3c2O)cc1 > 139953-78-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 347.32752 > CV5 $$$$ SciTegic02060916132D 38 41 0 0 0 0 999 V2000 17.9871 7.4664 0.0000 C 0 0 16.9544 8.0777 0.0000 C 0 0 15.6461 7.3423 0.0000 C 0 0 14.3546 8.1068 0.0000 C 0 0 13.0463 7.3714 0.0000 C 0 0 11.7548 8.1359 0.0000 C 0 0 10.4465 7.4005 0.0000 C 0 0 10.4331 6.2006 0.0000 O 0 0 9.1550 8.1650 0.0000 O 0 0 7.8467 7.4296 0.0000 C 0 0 6.5551 8.1941 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1965 1.5005 0.0000 C 0 0 6.2361 0.9011 0.0000 F 0 0 5.1961 2.7005 0.0000 F 0 0 6.2355 2.1010 0.0000 F 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 19 1 0 32 27 1 0 30 33 1 0 33 34 1 0 33 35 1 0 33 36 1 0 15 37 1 0 37 38 1 0 38 12 1 0 M END > CCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 > 2746-81-8 > EPA1 > 0 > FLUPHEENA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 549.69112 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -2.5548 -8.3655 0.0000 O 0 0 -3.1479 -7.3224 0.0000 N 0 0 -4.3479 -7.3149 0.0000 O 0 0 -2.3900 -6.0300 0.0000 C 0 0 -0.8600 -5.8900 0.0000 O 0 0 -0.5400 -4.3400 0.0000 C 0 0 0.8000 -3.5900 0.0000 C 0 0 0.8000 -2.0600 0.0000 C 0 0 2.1500 -1.3000 0.0000 C 0 0 2.1500 0.2100 0.0000 C 0 0 0.8000 0.9800 0.0000 C 0 0 0.8000 2.5600 0.0000 C 0 0 -0.5400 3.3200 0.0000 C 0 0 -1.8800 2.5600 0.0000 C 0 0 -1.8800 1.0200 0.0000 C 0 0 -3.2100 0.2500 0.0000 C 0 0 -3.2100 -1.3000 0.0000 C 0 0 -1.8800 -2.0600 0.0000 C 0 0 -1.8800 -3.5900 0.0000 C 0 0 -3.0200 -4.6500 0.0000 C 0 0 -0.5400 -1.3000 0.0000 C 0 0 -0.5400 0.2100 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 4 2 0 18 21 1 0 21 8 1 0 21 22 2 0 22 11 1 0 22 15 1 0 M END > ON(=O)c1oc2cc3ccc4cccc5ccc(c2c1)c3c45 > 96918-27-3 > CCRIS > 1 > . > QUILLARDET,P, JENEK,J, DEMERSEMAN,P, ROYER,R AND HOFNUNG,M, GENOTOXICACTIVITY OF TWO FURAN ANALOGS OF BENZO[A]PYRENE AND THEIR 2-NITRO DERIVATIVES,MUTAT. RES. 172(3):223-230, 1986 > 0 > 1 > 0 > 0 > 289.28483 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 M END > CCN(CC)N(O)N=O > 86831-65-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 133.14903 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Clc1ccc(C=O)cc1Cl > 6287-38-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 175.01206 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.5401 -3.3164 0.0000 C 0 0 -4.5502 -2.1164 0.0000 O 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 O 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.5849 4.8637 0.0000 O 0 0 4.3918 3.8370 0.0000 O 0 0 -1.9399 -2.0863 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 6 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 3 1 0 M END > COc1ccc2c(ccc3oc(cc23)N(=O)O)c1 > 75965-74-1 > CCRIS > 1 > R-7000 > CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUT AT. RES.280(1):9-15, 1992 > 0 > 1 > 0 > 0 > 245.23074 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 M END > CN1CCN(CC1)N=O > 16339-07-4 > GENETOX > 1 > . > MUTAT RES 48:121-130,1977 > 0 > 1 > 0 > 1 > 129.16034 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 11 1 0 M END > CNc1ccc(cc1)N=Nc2ccc(NC)cc2 > 34049-50-8 > CCRIS > 0 > . > MORI,H, MORI,Y, SUGIE,S, YOSHIMI,N, TAKAHASHI,M, NII,H, YAMAZAKI,H,TOYOSHI,K AND WILLIAMS,GM, GENOTOXICITY OF A VARIETY OF AZOBENZENE ANDAMINOAZOBENZENE COMPOUNDS IN THE HEPATOCYTE/DNA REPAIR TEST AND THESALMONELLA/MUTAGENICITY TEST, CANCER RES. 46(4, PT. 1):1654-1658,1986 > 0 > 0 > 0 > 1 > 240.30363 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -8.8299 -0.9266 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Nc1ccc(Nc2ccc(cc2)N(=O)O)cc1 > 6149-34-4 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992 > 0 > 1 > 0 > 0 > 231.25051 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.6510 -8.0981 0.0000 O 0 0 -1.5727 -8.1014 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > Cc1cc(Cl)ccc1OCCCC(=O)O > 94-81-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 228.67212 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > CCOCCO > 110-80-5 > VITIC > 0 > ETGLYETHY > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 90.121 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 Br 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Br 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Br 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 7 1 0 13 14 2 0 14 2 1 0 14 15 1 0 M END > Brc1c(Br)c(Br)c2C(=O)OC(=O)c2c1Br > 632-79-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 463.69979 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc2[nH]cnc2c1 > 94-52-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 165.14937 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 M END > ON(=O)c1ccccc1C=O > 552-89-6 > GENETOX > 1 > . > MUTAT RES 168:69-240,1986 > 0 > 0 > 0 > 0 > 153.13538 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > OC(=O)c1ccc(O)cc1 > 99-96-7 > CCRIS > 0 > PARABEN > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 138.12073 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3371 1.3372 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 0 19 21 1 0 21 22 3 0 M END > CC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#C > 68-22-4 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 298.41924 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 6 13 1 0 13 14 2 0 13 15 1 0 M END > OC(=O)c1cc(cc(c1)N(=O)O)N(=O)O > 99-34-3 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 216.14822 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 C 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 5 18 1 0 18 19 2 0 19 2 1 0 M END > Nc1ccc(NC(=O)c2ccc(cc2)C(=O)O)cc1 > 24938-64-5 > CCRIS > 0 > . > WENING,JV, MARQUARDT,H, KATZER,A, JUNGBLUTH,KH AND MARQUARDT,H,CYTOTOXICITY AND MUTAGENICITY OF KEVLAR: AN IN VITRO EVALUATION, BIOMATERIALS16(4):337-340, 1995 > 0 > 1 > 0 > 0 > 256.25668 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6542 7.2619 0.0000 C 0 0 3.6398 6.0620 0.0000 C 0 0 2.3316 5.3264 0.0000 C 0 0 1.2995 5.9385 0.0000 C 0 0 2.3137 3.8257 0.0000 C 0 0 3.3458 3.2136 0.0000 O 0 0 1.0055 3.0900 0.0000 O 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.5978 1.9688 0.0000 C 0 0 -3.7928 1.8599 0.0000 O 0 0 -0.2419 0.7054 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 14 17 1 0 17 8 1 0 17 11 1 0 M END > CC=C(C)C(=O)OC1CCN2CC=C(CO)C12 > 6029-82-9 > CCRIS > 0 > . > WEINER,ML, BATT,KJ, PUTMAN,DL, CURREN,RD AND YANG,LL, GENOTOXICITYEVALUATION OF LITHIUM HYPOCHLORITE, TOXICOLGY, 65(1-2):1-22, 1990 > 0 > 1 > 0 > 0 > 237.29486 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 M END > ClC=C(Cl)Cl > 79-01-6 > VITIC > 0 > TRICLOROE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 131.38834 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 -2.9981 0.0000 C 0 0 1.2964 -4.1981 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 9 14 1 0 14 15 3 0 M END > ON(=O)c1cccc2c(cccc12)C#N > 23245-64-9 > CCRIS > 1 > . > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 0 > 0 > 0 > 200.19341 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -5.3200 0.7861 0.0000 C 0 0 -6.6102 1.5527 0.0000 C 0 0 -7.1373 2.9349 0.0000 C 0 0 -8.6180 3.1745 0.0000 C 0 0 -9.5659 2.0119 0.0000 C 0 0 -9.0330 0.6098 0.0000 C 0 0 -7.5522 0.3702 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > ON(=O)c1ccc(cc1)C(=O)C2OC2c3ccccc3 > 41069-00-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 271.26802 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 M END > CN(C)(C)CCO > 67-48-1 > EPA2 > 0 > CHOLINE;CHOLINECL;CHOLINEIO;CHOLINESE > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 105.1787 > CV2 $$$$ SciTegic02060916132D 34 38 0 0 0 0 999 V2000 -6.8666 17.5044 0.0000 O 0 0 -7.8990 16.8929 0.0000 C 0 0 -7.8833 15.3947 0.0000 C 0 0 -6.6587 14.5284 0.0000 O 0 0 -7.1222 13.1142 0.0000 C 0 0 -8.6041 13.0772 0.0000 C 0 0 -9.2911 12.0933 0.0000 O 0 0 -9.0856 14.4978 0.0000 C 0 0 -10.2314 14.8542 0.0000 O 0 0 -6.1323 11.9862 0.0000 N 0 0 -4.6358 12.1223 0.0000 C 0 0 -4.0570 10.7675 0.0000 N 0 0 -5.1702 9.7721 0.0000 C 0 0 -5.1681 8.2686 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -6.4905 7.5239 0.0000 N 0 0 -7.7796 8.2810 0.0000 C 0 0 -7.7752 9.8007 0.0000 N 0 0 -6.4594 10.5291 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 21 1 0 30 25 1 0 14 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 10 1 0 34 13 1 0 M END > OCC1OC(C(O)C1O)n2cnc3c(NCC(O)COc4cccc5ccccc45)ncnc23 > 130796-74-6 > CCRIS > 0 > . > GUZZIE,PJ, OSHIRO,Y, SOELTER,S, BALWIERZ,PS, YOUNG,RR, GAD,SC ANDPIPER,CE,SELECTION AND EVALUATION OF AN APPROPRIATE MODEL FOR SCREENINGADENOSINE ANALOGS FOR CHROMOSOME ABERRATIONS, TOXICOL. METHODS 1 (3):172-187,1991 > 0 > 0 > 0 > 0 > 467.47449 > CV3 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -6.0802 -1.6113 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 17 1 0 16 18 2 0 18 4 1 0 18 19 1 0 19 20 2 0 20 2 1 0 20 21 1 0 M END > Cc1cc2nc3c(ccc4ccccc34)c(C)c2cc1C > 58430-01-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 271.35567 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 2 6 1 0 M END > CC(=CC=O)C > 107-86-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 84.11642 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 2 6 1 0 M END > ClC(=CC=O)Cl > 2648-51-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 124.95338 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.3408 -4.2142 0.0000 C 0 0 1.8408 -4.2089 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > C(C1CO1)c2ccc(cc2)c3ccccc3 > 23703-14-2 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 210.27106 > CV1 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 -21.2802 -0.5407 0.0000 C 0 0 -20.2419 -1.1422 0.0000 C 0 0 -18.9405 -0.3946 0.0000 C 0 0 -17.6419 -1.1470 0.0000 C 0 0 -16.3405 -0.3993 0.0000 C 0 0 -15.0419 -1.1517 0.0000 C 0 0 -13.7406 -0.4040 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 17 1 0 M END > CCCCCCCCCCCCCCCCC1CO1 > NOCAS_M539 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 268.47784 $$$$ SciTegic02060916132D 68 71 0 0 0 0 999 V2000 16.8968 0.4772 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 O 0 0 1.3070 5.2502 0.0000 C 0 0 0.0079 6.0003 0.0000 O 0 0 0.0080 7.5003 0.0000 C 0 0 -1.2933 8.2481 0.0000 C 0 0 -2.3317 7.6467 0.0000 O 0 0 1.3070 8.2503 0.0000 C 0 0 1.3070 9.4503 0.0000 O 0 0 2.6060 7.5003 0.0000 C 0 0 3.6453 8.1003 0.0000 O 0 0 2.6060 6.0003 0.0000 C 0 0 3.6452 5.4003 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 18.2002 -1.4705 0.0000 C 0 0 19.4989 -0.7183 0.0000 C 0 0 20.8002 -1.4660 0.0000 C 0 0 22.0989 -0.7138 0.0000 C 0 0 22.0968 0.4862 0.0000 C 0 0 23.4002 -1.4615 0.0000 C 0 0 23.4022 -2.6615 0.0000 O 0 0 24.6988 -0.7092 0.0000 O 0 0 26.0001 -1.4570 0.0000 C 0 0 26.0002 -2.9570 0.0000 O 0 0 27.2993 -3.7070 0.0000 C 0 0 27.2963 -5.2078 0.0000 C 0 0 25.9955 -5.9564 0.0000 O 0 0 25.9924 -7.4572 0.0000 C 0 0 27.2915 -8.2073 0.0000 O 0 0 27.2915 -9.7073 0.0000 C 0 0 28.5928 -10.4551 0.0000 C 0 0 29.6312 -9.8536 0.0000 O 0 0 25.9925 -10.4573 0.0000 C 0 0 25.9925 -11.6573 0.0000 O 0 0 24.6934 -9.7073 0.0000 C 0 0 23.6542 -10.3073 0.0000 O 0 0 24.6934 -8.2073 0.0000 C 0 0 23.6542 -7.6074 0.0000 O 0 0 28.5983 -2.9569 0.0000 C 0 0 29.6376 -3.5569 0.0000 O 0 0 28.5983 -1.4569 0.0000 C 0 0 29.6375 -0.8569 0.0000 O 0 0 27.2992 -0.7070 0.0000 C 0 0 27.2992 0.4930 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 22 1 0 31 32 1 0 19 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 17 1 0 37 38 1 0 2 39 1 0 39 40 2 3 40 41 1 0 41 42 2 3 42 43 1 0 42 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 54 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 52 1 0 61 62 1 0 49 63 1 0 63 64 1 0 63 65 1 0 65 66 1 0 65 67 1 0 67 47 1 0 67 68 1 0 M END > CC(=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)C=CC=C(C)C(=O)OC3OC(COC4OC(CO)C(O)C(O)C4O)C(O)C(O)C3O > 11012-59-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 976.96456 > CV3 $$$$ SciTegic02060916132D 43 49 0 0 0 0 999 V2000 7.5798 9.0888 0.0000 C 0 0 6.5237 8.5192 0.0000 C 0 0 5.5024 9.1493 0.0000 C 0 0 6.4792 7.0190 0.0000 C 0 0 5.1583 6.3065 0.0000 C 0 0 5.1139 4.8064 0.0000 C 0 0 3.7930 4.0939 0.0000 C 0 0 2.7717 4.7241 0.0000 C 0 0 3.7489 2.5923 0.0000 C 0 0 4.9853 1.9143 0.0000 C 0 0 4.9853 0.4786 0.0000 C 0 0 2.4328 0.4786 0.0000 C 0 0 1.1965 0.0000 0.0000 C 0 0 1.1965 -1.7149 0.0000 C 0 0 0.0000 -2.4328 0.0000 C 0 0 -1.2762 -3.1507 0.0000 N 0 0 -2.0339 -4.4462 0.0000 N 0 0 -3.3312 -5.0806 0.0000 C 0 0 -4.3911 -4.5178 0.0000 O 0 0 -3.1232 -6.5594 0.0000 C 0 0 -4.0973 -7.7052 0.0000 C 0 0 -3.5653 -9.1288 0.0000 C 0 0 -2.0919 -9.3823 0.0000 C 0 0 -1.1147 -8.2184 0.0000 C 0 0 -1.6498 -6.8129 0.0000 C 0 0 -0.9595 -5.4887 0.0000 C 0 0 0.2252 -5.2975 0.0000 O 0 0 -1.2762 -1.7149 0.0000 C 0 0 -2.5126 -2.4328 0.0000 C 0 0 -3.7888 -1.7149 0.0000 C 0 0 -3.7888 0.0000 0.0000 C 0 0 -2.5126 0.4786 0.0000 C 0 0 -1.2762 0.0000 0.0000 C 0 0 -1.2699 1.2000 0.0000 C 0 0 0.0000 0.4786 0.0000 C 0 0 0.0000 1.9143 0.0000 C 0 0 1.1965 2.5923 0.0000 C 0 0 2.4328 1.9143 0.0000 C 0 0 2.4484 3.1142 0.0000 C 0 0 -5.0521 -2.5231 0.0000 O 0 0 -6.3858 -1.8348 0.0000 C 0 0 -7.3960 -2.4824 0.0000 O 0 0 -6.4419 -0.6361 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 17 1 0 26 27 2 0 16 28 1 0 28 15 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 33 34 1 0 33 35 1 0 35 13 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 9 1 0 38 12 1 0 38 39 1 0 30 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 M END > CC(C)CCCC(C)C1CCC2C3CC4N(N5C(=O)c6ccccc6C5=O)C47CC(CCC7(C)C3CCC12C)OC(=O)C > 118517-20-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 588.81978 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(O)c(c1)C(=O)O > 89-57-6 > VITIC > 0 > MESALAZIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 153.13538 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > c1ccc(cc1)N(c2ccccc2)c3ccccc3 > 603-34-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 245.3184 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.2721 -6.9788 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -0.9844 6.0133 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 0.0671 8.1071 0.0000 O 0 0 -2.2702 8.2708 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -4.6093 8.1345 0.0000 O 0 0 -3.5824 6.0284 0.0000 C 0 0 -4.6251 5.4346 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.4258 -1.9400 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 17 1 0 24 25 2 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 10 1 0 29 13 1 0 29 30 1 0 M END > CC(C)C(O)CCC(C)C1CCC2C(=CC=C3CC(O)CC(O)C3=C)CCCC12C > 57333-96-7 > CCRIS > 0 > . > KASAHARA,Y, SHINOMIYA,J, NAKAI,Y, KANESAKI,M, YAGI,K, SUZUKI,Y ANDMAKITA,T, TOXICITY STUDIES OF TV-02. 7. MUTAGENICITY STUDIES, YAKURI TO CHIRYO17(10):4773-4780, 1989 > 0 > 0 > 0 > 0 > 416.63645 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Oc1cc(Cl)c(O)cc1Cl > 824-69-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 179.00076 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.6388 -2.1014 0.0000 C 0 0 2.6000 -1.5007 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.4338 0.2503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1.2732 -0.7619 0.0000 C 0 0 0.4081 -0.2604 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > CCC(CO)(CO)CO > 77-99-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 134.17355 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC(C)OC(=O)Cc1ccccc1 > 4861-85-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 178.22766 $$$$ SciTegic02060916132D 34 37 0 0 0 0 999 V2000 -1.7116 -4.3964 0.0000 C 0 0 -2.0206 -3.2368 0.0000 O 0 0 -3.4695 -2.8455 0.0000 N 0 0 -3.8560 -1.3953 0.0000 C 0 0 -2.7908 -0.3380 0.0000 C 0 0 -3.0974 0.8222 0.0000 O 0 0 -1.3423 -0.7310 0.0000 N 0 0 -0.2817 0.3219 0.0000 C 0 0 1.2474 0.3219 0.0000 C 0 0 2.5149 -0.4426 0.0000 S 0 0 3.8026 0.3219 0.0000 C 0 0 3.8026 1.8309 0.0000 C 0 0 2.5149 2.5552 0.0000 C 0 0 1.2474 1.8309 0.0000 N 0 0 -0.2817 1.8309 0.0000 C 0 0 -1.1302 2.6794 0.0000 O 0 0 2.5080 4.0565 0.0000 C 0 0 3.5440 4.6620 0.0000 O 0 0 1.4658 4.6513 0.0000 O 0 0 5.0953 2.5932 0.0000 C 0 0 6.4025 1.8557 0.0000 S 0 0 7.6952 2.6182 0.0000 C 0 0 7.6836 3.8181 0.0000 O 0 0 9.0023 1.8807 0.0000 C 0 0 10.3488 2.5124 0.0000 O 0 0 11.3612 1.4056 0.0000 C 0 0 10.6215 0.1007 0.0000 C 0 0 9.1519 0.4010 0.0000 C 0 0 -5.3045 -1.0023 0.0000 C 0 0 -6.4539 -1.9460 0.0000 C 0 0 -7.7077 -1.1226 0.0000 S 0 0 -7.3120 0.3243 0.0000 C 0 0 -8.0624 1.2607 0.0000 N 0 0 -5.8137 0.3950 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 9 1 0 14 15 1 0 15 8 1 0 15 16 2 0 13 17 1 0 17 18 2 0 17 19 1 0 12 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 24 2 0 4 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 2 0 34 29 1 0 M END > CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CSC(=O)c3occc3)c4csc(N)n4 > 104010-37-9 > CCRIS > 0 > . > AARON,CS, YU,RL, HARBACH,PR, MAZUREK,JM, SWENSON,DH, KIRKLAND,D,MARSHALL,R AND MCENANEY,S, COMPARATIVE MUTAGENICITY TESTING OF CETIOFUR SODIUM:I. POSITIVE RESULTS IN IN VIVO CYTOGENETICS, MUTAT. RES. 345(1,2):27-35,1995 > 0 > 1 > 0 > 0 > 523.56257 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > ON(=O)C(Cl)Cl > 7119-89-3 > CCRIS > 1 > . > SCHNEIDER,M, QUISTAD,GB AND CASIDA,JE, GLUTATHIONE ACTIVATION OFCHLOROPICRIN IN THE SALMONELLA MUTAGENICITY TEST, MUTAT. RES. 439(2):233-238,1999 > 0 > 0 > 0 > 0 > 131.94602 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 M END > CCOC(=O)c1ccccc1N > 87-25-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 165.18914 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 4.1036 -10.5515 0.0000 Cl 0 0 3.0470 -9.9827 0.0000 C 0 0 3.0014 -8.4825 0.0000 C 0 0 1.6799 -7.7711 0.0000 N 0 0 1.6343 -6.2710 0.0000 C 0 0 0.3129 -5.5595 0.0000 C 0 0 0.2673 -4.0594 0.0000 C 0 0 -1.0542 -3.3479 0.0000 N 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 N 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 17 1 0 26 21 1 0 M END > ClCCNCCCNc1c2ccccc2nc3c1ccc4cccnc34 > 38915-58-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 364.87124 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 5.1929 0.7510 0.0000 C 0 0 6.4908 1.5029 0.0000 C 0 0 6.4885 3.0029 0.0000 C 0 0 7.5268 3.6045 0.0000 O 0 0 5.1883 3.7510 0.0000 C 0 0 3.8904 2.9990 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 5 2 0 12 13 1 0 13 14 2 0 14 3 1 0 14 15 1 0 15 16 1 0 7 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > COc1cc2OC(=C(O)C(=O)c2cc1OC)c3ccc(O)cc3 > 123442-39-7 > CCRIS > 0 > HORTENSIN > CHULASIRI,M, BUNYAPRAPHATSARA,N AND MOONGKARNDI,P, MUTAGENICITY ANDANTIMUTAGENICITY OF FLAVONOIDS EXTRACTED FROM MILLINGTONIA HORTENSIS L., J.TOXICOL. SCI. 23(SUPPL. 2):224-228, 1998 > 0 > 1 > 0 > 1 > 314.28946 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > CC(=O)Nc1ccccc1C > 120-66-1 > EPA3 > 1 > ACETOLUIO > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 149.18974 > CV2 $$$$ SciTegic02060916132D 59 67 0 0 0 0 999 V2000 2.1498 5.2776 0.0000 C 0 0 1.1708 4.5838 0.0000 C 0 0 -0.2000 5.2900 0.0000 C 0 0 -0.1490 6.4889 0.0000 O 0 0 -0.2000 4.0900 0.0000 C 0 0 -1.2300 3.5100 0.0000 C 0 0 -2.2500 4.0900 0.0000 C 0 0 -2.2500 5.2900 0.0000 N 0 0 -3.9200 5.5000 0.0000 C 0 0 -5.4100 4.7800 0.0000 C 0 0 -5.7000 3.1300 0.0000 C 0 0 -4.9700 1.7900 0.0000 C 0 0 -6.0100 0.6800 0.0000 N 0 0 -7.4000 1.3200 0.0000 C 0 0 -8.8100 0.7400 0.0000 C 0 0 -10.0200 1.6700 0.0000 C 0 0 -9.8300 3.1800 0.0000 C 0 0 -8.4200 3.7700 0.0000 C 0 0 -7.2000 2.8400 0.0000 C 0 0 -3.3800 1.2800 0.0000 C 0 0 -1.8700 1.9700 0.0000 C 0 0 -1.9634 0.4509 0.0000 C 0 0 -1.9026 -0.7476 0.0000 O 0 0 -0.7030 1.2657 0.0000 O 0 0 0.3654 0.7195 0.0000 C 0 0 -4.5601 0.3186 0.0000 C 0 0 -4.3108 -1.1336 0.0000 C 0 0 -5.4964 -2.0751 0.0000 C 0 0 -6.8012 -1.5507 0.0000 C 0 0 -7.0780 -0.0736 0.0000 C 0 0 -5.9408 0.8555 0.0000 C 0 0 -6.1822 2.3369 0.0000 O 0 0 -7.1171 2.6917 0.0000 C 0 0 -7.8037 -2.6688 0.0000 N 0 0 -9.0002 -2.5766 0.0000 C 0 0 -7.0074 -3.8917 0.0000 C 0 0 -7.4018 -5.3006 0.0000 C 0 0 -8.2102 -4.4138 0.0000 O 0 0 -6.3598 -6.4088 0.0000 C 0 0 -6.7665 -7.8532 0.0000 O 0 0 -8.2207 -8.2245 0.0000 C 0 0 -8.5457 -9.3796 0.0000 O 0 0 -8.9192 -7.5088 0.0000 C 0 0 -4.9399 -6.0434 0.0000 C 0 0 -5.3441 -7.4884 0.0000 C 0 0 -4.6454 -8.2038 0.0000 C 0 0 -3.9347 -7.0751 0.0000 C 0 0 -2.4826 -6.7014 0.0000 C 0 0 -1.9988 -4.7706 0.0000 C 0 0 -3.2289 -3.9345 0.0000 N 0 0 -3.4126 -2.4851 0.0000 C 0 0 -4.8773 -2.2083 0.0000 C 0 0 -5.5714 -3.5223 0.0000 C 0 0 -4.5376 -4.5981 0.0000 C 0 0 -7.7783 -6.7317 0.0000 C 0 0 -8.7495 -6.9701 0.0000 O 0 0 -6.7400 -7.8154 0.0000 O 0 0 -7.0746 -8.9678 0.0000 C 0 0 -1.2300 5.8900 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 11 1 0 19 14 1 0 12 20 1 0 20 21 1 0 21 6 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 32 33 1 0 29 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 39 44 1 0 44 45 1 0 45 46 1 0 44 47 1 0 47 48 2 3 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 28 1 0 53 36 1 0 53 54 1 0 54 44 1 0 54 50 1 0 37 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 8 59 1 0 59 3 1 0 M END > CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1 > 143-67-9 > CCRIS > 0 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 810.97412 > CV3 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 0.0534 7.2069 0.0000 C 0 0 0.0404 6.0070 0.0000 O 0 0 1.3315 5.2417 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 3.9294 5.2172 0.0000 C 0 0 5.2377 5.9527 0.0000 N 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 6.5159 3.9883 0.0000 O 0 0 7.5616 4.5766 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 -5.1950 -1.5032 0.0000 N 0 0 -5.1928 -3.0040 0.0000 N 0 0 -5.1911 -4.2040 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 15 1 0 29 23 1 0 19 30 1 0 30 31 2 3 31 32 3 0 M END > COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccc(cc3nc4c(C)cccc24)N=N#N > 110004-69-8 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 448.4976 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2121 3.8625 0.0000 C 0 0 0.7463 5.2884 0.0000 C 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.2149 3.8587 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 4 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 2 1 0 13 14 2 0 M END > FC1=CN(C2CCCO2)C(=O)NC1=O > 17902-23-7 > CCRIS > 0 > TEGAFUR;TEGAFURNA;TEGAFURUR > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 200.16706 > CV1 $$$$ SciTegic02060916132D 3 3 0 0 0 0 999 V2000 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 1 1 0 M END > C1CN1 > 151-56-4 > VITIC > 1 > AZIRIDINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 43.0678 $$$$ SciTegic02060916132D 49 48 0 0 0 0 999 V2000 6.4896 6.4488 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 7.7929 4.5002 0.0000 C 0 0 7.7960 2.9994 0.0000 C 0 0 9.0968 2.2508 0.0000 C 0 0 10.1350 2.8526 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 O 0 0 4.9351 2.8526 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 C 0 0 25.9998 -1.2000 0.0000 C 0 0 27.0392 0.5997 0.0000 N 0 0 10.4030 -1.5008 0.0000 O 0 0 11.7038 -2.2494 0.0000 C 0 0 12.7420 -1.6476 0.0000 O 0 0 11.7069 -3.7502 0.0000 C 0 0 13.0077 -4.4988 0.0000 C 0 0 13.0108 -5.9996 0.0000 C 0 0 14.3116 -6.7482 0.0000 C 0 0 14.3141 -7.9482 0.0000 O 0 0 15.3498 -6.1463 0.0000 O 0 0 14.3077 -3.7488 0.0000 C 0 0 15.3472 -4.3484 0.0000 O 0 0 14.3077 -2.5488 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 20 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 42 47 1 0 47 48 2 0 47 49 1 0 M END > CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O > 116355-84-1 > CCRIS > 0 > . > GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991 > 0 > 0 > 0 > 0 > 705.83056 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 9 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Cc1cnc2ccc3c(ncn3C)c2n1 > 92116-66-0 > CCRIS > 0 > . > GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984 > 0 > 0 > 0 > 0 > 198.2239 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 O 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Cl 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -3.7393 -3.0483 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 1 0 17 18 1 0 17 19 2 0 19 5 1 0 19 20 1 0 20 2 1 0 20 21 1 0 M END > OC1C=Cc2cc3c(ccc4ccccc34)c(Cl)c2C1O > 134109-02-7 > CCRIS > 0 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 1 > 296.74762 > CV4 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 0.0000 -1.3190 0.0000 O 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 1 1 0 13 8 1 0 M END > o1c2ccccc2c3ccccc13 > 132-64-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 168.19132 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1ccc(cc1)C(=O)Cl > 874-60-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 154.59358 > CV2 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 M END > C1CCNC1 > 123-75-1 > EPA1 > 0 > PYRROLIDI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 71.12096 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CC(=O)Nc1ccc(cc1)c2ccccc2 > 4075-79-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 211.25912 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 2.5966 -2.7008 0.0000 C 0 0 2.5991 -1.5008 0.0000 C 0 0 3.2352 -0.2689 0.0000 C 0 0 3.9838 -1.5688 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CC1(CO1)c2ccccc2 > 2085-88-3 > CCRIS > 1 > . > ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986 > 0 > 1 > 0 > 1 > 134.1751 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.4327 5.1232 0.0000 N 0 0 1.8257 6.1583 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 3 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 2 1 0 17 8 1 0 M END > Cn1c(N=N#N)nc2c3ccccc3ccc12 > 1516-71-8 > CCRIS > 1 > . > WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989 > 0 > 1 > 0 > 0 > 223.23336 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 N 0 0 -3.6187 1.4919 0.0000 C 0 0 -3.6251 2.6919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.6738 1.0851 0.0000 N 0 0 4.7008 -0.9930 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 10 14 1 0 14 15 2 0 14 16 1 0 M END > NC(=N)c1ccc2c(N)c([nH]c2c1)C(=N)N > 101821-43-6 > CCRIS > 0 > 313-40 > STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990 > 0 > 0 > 0 > 1 > 216.24247 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 4.1404 -0.0031 0.0000 O 0 0 2.9404 0.0000 0.0000 C 0 0 2.2325 -1.4158 0.0000 N 0 0 0.7442 -1.6517 0.0000 C 0 0 0.2177 -3.0571 0.0000 C 0 0 -1.2633 -3.2980 0.0000 C 0 0 -1.7951 -4.7006 0.0000 C 0 0 -0.8464 -5.8625 0.0000 C 0 0 0.6342 -5.6218 0.0000 C 0 0 1.1660 -4.2192 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 -3.8685 -1.3662 0.0000 Cl 0 0 -2.8315 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 0.7805 1.6880 0.0000 N 0 0 2.2507 1.3976 0.0000 C 0 0 2.9804 2.3502 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 20 2 0 M END > OC1N=C(c2ccccc2)c3cc(Cl)ccc3NC1=O > NOCAS_M475 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 286.71304 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 6 1 0 M END > COc1nsc2c(N)cccc12 > 64099-27-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 180.22692 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 6.5000 1.9500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 M END > CC(=O)OCN=N(C)O > 592-62-1 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 134.13379 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -6.2098 7.6730 0.0000 C 0 0 -5.1681 8.2686 0.0000 C 0 0 -5.1634 9.4686 0.0000 O 0 0 -3.8717 7.5123 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > CC(=O)NCC(O)COc1cccc2ccccc12 > 187537-22-0 > CCRIS > 0 > . > ONO,Y, WU,X, NODA,A, NODA,H, TAKEO,S, NASA,Y, ISAYAMA,Y, IMAI,M ANDSERA,N, BETA-ADRENOCEPTOR ANTAGONISTIC ACTIONS AND MUTAGENICITIES OF R(+)- ANDS(-)-ENANTIOMERS OF N-DESISOPROPYLPROPRANOLOL AND ITS N -ACETYL CONJUGATE, BIOL.PHARM. BULL. 20(1):61-65, 1997 > 0 > 0 > 0 > 0 > 259.30038 > CV2 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 N 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 M END > Nc1cc2cccc3ccc4cccc1c4c23 > 17075-03-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 217.26524 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > CCCCCON=O > 463-04-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 117.14633 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 M END > CCCCOC(=O)CCC > 109-21-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 144.21143 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.0388 -3.6015 0.0000 C 0 0 1.0394 -3.6005 0.0000 C 0 0 0.0006 -4.2008 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > COc1ccc(O)cc1C(C)(C)C > 25013-16-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 180.24354 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 N 0 0 -3.9072 -2.7019 0.0000 O 0 0 -4.9494 -0.9039 0.0000 O 0 0 1.2995 -2.9981 0.0000 N 0 0 2.3396 -3.5967 0.0000 O 0 0 0.2613 -3.5999 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 14 16 1 0 10 17 1 0 17 18 2 0 17 19 1 0 M END > ON(=O)c1cc2cccc(c2cc1N(=O)O)N(=O)O > 87185-24-8 > CCRIS > 1 > . > WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984 > 0 > 0 > 0 > 0 > 269.21083 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 M END > CC(Br)(CO)CBr > 57409-54-8 > CCRIS > 0 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 1 > 0 > 1 > 231.91372 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 -4.3812 -1.0207 0.0000 C 0 0 -3.3407 -0.4229 0.0000 N 0 0 -3.3385 0.7771 0.0000 C 0 0 -4.3787 0.1791 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 M END > CN(C)(C)CC1CO1 > 3033-77-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 117.1894 > CV1 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.4127 1.5209 0.0000 C 0 0 -0.5600 0.3300 0.0000 C 0 0 -2.0600 0.7600 0.0000 O 0 0 -2.4800 -0.7000 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5696 -2.4979 0.0000 C 0 0 -3.0571 -2.6976 0.0000 O 0 0 -3.6288 -4.0852 0.0000 C 0 0 -2.8962 -5.0357 0.0000 O 0 0 -5.1163 -4.2849 0.0000 N 0 0 -5.6881 -5.6725 0.0000 C 0 0 -7.1745 -5.8742 0.0000 C 0 0 -7.7431 -7.2623 0.0000 C 0 0 -6.8253 -8.4487 0.0000 C 0 0 -7.2802 -9.5592 0.0000 Cl 0 0 -5.3389 -8.2471 0.0000 C 0 0 -4.7703 -6.8591 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 1.4800 -1.0500 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 5 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 2 1 0 24 19 1 0 M END > CC12OOC1(COC(=O)Nc3ccc(Cl)cc3)Oc4ccccc24 > 128753-99-1 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 347.74976 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 M END > CN1CCOCC1 > 109-02-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 101.14694 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -0.2261 8.0914 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 16 1 0 M END > Cc1ccc(cc1C)N=Nc2c(O)ccc3ccccc23 > 39781-21-0 > CCRIS > 0 > . > HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984 > 0 > 1 > 0 > 1 > 276.33243 > CV1 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -6.0444 0.6398 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 O 0 0 -2.4140 0.0000 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 1.4657 0.6322 0.0000 N 0 0 2.7876 0.0000 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 0.1437 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 4 1 0 15 16 1 0 16 17 2 3 17 2 1 0 13 18 2 0 18 5 1 0 18 9 1 0 M END > O=C1Oc2c3CCCN4CCCc(cc2C=C1)c34 > 58336-35-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 241.2851 > CV1 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 M END > O=C1NC(=O)C=C1 > 541-59-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 97.07212 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.2796 2.4932 0.0000 Cl 0 0 4.1078 2.7520 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 16 18 1 0 18 5 2 0 18 12 1 0 M END > ClCc1cc2c3ccccc3c4cccc(c1)c24 > 103393-70-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 250.72224 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -2.6030 2.9986 0.0000 C 0 0 -2.6051 4.1986 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 8 18 1 0 18 19 3 0 M END > Clc1ccc(cc1)C(=CC=Cc2ccccc2)C#N > 125369-79-1 > CCRIS > 1 > . > MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991 > 0 > 0 > 0 > 0 > 265.73688 > CV3 $$$$ SciTegic02060916132D 48 53 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5545 9.7560 0.0000 C 0 0 -3.8479 10.5158 0.0000 C 0 0 -3.8366 12.0158 0.0000 C 0 0 -2.5320 12.7560 0.0000 C 0 0 -1.2386 11.9963 0.0000 C 0 0 -1.2499 10.4963 0.0000 C 0 0 -2.5176 14.2568 0.0000 N 0 0 -1.2112 14.9956 0.0000 N 0 0 -1.1969 16.4963 0.0000 C 0 0 -2.5012 17.2616 0.0000 C 0 0 -3.5463 16.6718 0.0000 N 0 0 -2.4825 18.7588 0.0000 C 0 0 -1.1586 19.4910 0.0000 C 0 0 0.1284 18.7262 0.0000 C 0 0 1.4341 19.4585 0.0000 C 0 0 2.7211 18.6937 0.0000 C 0 0 2.7023 17.1966 0.0000 C 0 0 1.3967 16.4642 0.0000 C 0 0 1.3817 15.2643 0.0000 O 0 0 0.1097 17.2290 0.0000 C 0 0 4.0301 19.4279 0.0000 S 0 0 4.0459 20.6278 0.0000 O 0 0 5.0616 18.8146 0.0000 O 0 0 5.0770 20.0143 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 5 1 0 11 12 2 0 12 2 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 3 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 38 40 2 0 40 29 1 0 40 34 1 0 36 41 1 0 41 42 2 0 41 43 2 0 41 44 1 0 7 45 1 0 45 46 2 0 45 47 2 0 45 48 1 0 M END > Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(N)ccc6cc(cc(O)c56)S(=O)(=O)O)S(=O)(=O)O > 2586-60-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 684.69836 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 M END > ClCC(=O)CCl > 534-07-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 126.96926 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 O 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1821 -3.0099 0.0000 N 0 0 -4.1399 -3.6048 0.0000 O 0 0 -6.2181 -3.6153 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > Cc1ccc(cc1)C(=O)c2cc(O)c(O)c(c2)N(=O)O > 134308-13-7 > CCRIS > 0 > TOLCAPONE > GOCKE,E, ALBERTINI,S, STROBEL,R, SHINDOH,H AND HORII,I, MUTAGENICITYSTUDY OF TOLCAPONE, YAKURI TO CHIRYO 24(SUPPL. 10):S1665-S1683, 1996 > 0 > 0 > 0 > 0 > 275.25671 > CV2 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 3.0274 -3.5152 0.0000 C 0 0 3.0410 -2.3153 0.0000 C 0 0 1.7503 -1.5498 0.0000 N 0 0 0.4558 -2.2973 0.0000 C 0 0 0.4512 -3.7980 0.0000 C 0 0 -0.8472 -4.5490 0.0000 C 0 0 -0.8461 -6.0490 0.0000 C 0 0 0.4535 -6.7980 0.0000 C 0 0 1.7520 -6.0471 0.0000 C 0 0 1.7509 -4.5471 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -4.4670 -2.1497 0.0000 N 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 4.1036 2.7856 0.0000 N 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 3 1 0 24 18 1 0 M END > CCN1=C(c2ccccc2)c3cc(N)ccc3c4ccc(N)cc14 > 1239-45-8 > VITIC > 1 > HOMIDIUM;HOMIDCHLO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 315.41154 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.1110 2.8029 0.0000 O 0 0 -2.1454 2.1947 0.0000 N 0 0 -3.1892 2.7868 0.0000 O 0 0 -2.1332 0.6928 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 3.0410 -2.3153 0.0000 N 0 0 3.0274 -3.5152 0.0000 O 0 0 4.0871 -1.7275 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 10 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1cccc2cc(c3ccccc3c12)N(=O)O > 159092-74-7 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25608 > CV1 $$$$ SciTegic02060916132D 40 39 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 23.3998 -1.2000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 28.5998 -1.2000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 33.7997 -1.2000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 C 0 0 40.0391 0.5997 0.0000 C 0 0 38.9997 -1.2000 0.0000 C 0 0 16.8999 1.9500 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 21 22 2 3 22 23 1 0 23 24 2 3 24 25 1 0 24 26 1 0 26 27 2 3 27 28 1 0 28 29 2 3 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 2 3 34 35 1 0 34 36 1 0 14 37 1 0 10 38 1 0 6 39 1 0 2 40 1 0 M END > CC(=CCCC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C)C)C)C)C > 502-65-8 > CCRIS > 0 > . > AIZAWA,K INAKUMA,T AND OSHIMA,S, ASSESSMENT OF THE MUTAGENICITY OFLYCOPENE BY THE AMES TEST, NIPPON NOGEI KAGAKU KAISHI 74(6):679-681,2000 > 0 > 1 > 0 > 0 > 536.87263 > CV5 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -4.9392 -3.1369 0.0000 Cl 0 0 -3.9072 -5.2404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.0136 -6.0070 0.0000 C 0 0 -0.0195 -7.2070 0.0000 O 0 0 1.0288 -5.4125 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > OC(=O)c1ccccc1Nc2cc(Cl)ccc2C(=O)O > 64808-48-6 > EPA1 > 0 > LOBENZARI;LOBENZANA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 291.68649 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Oc1cc(O)cc(O)c1 > 108-73-6 > EPA1 > 0 > PHLOROGLU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 126.11004 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -4.0404 5.2322 0.0000 N 0 0 -5.5083 5.5410 0.0000 C 0 0 -6.2556 4.2405 0.0000 C 0 0 -5.2496 3.1278 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 M END > Nc1ccc(cc1)S(=O)(=O)Nc2nccs2 > 72-14-0 > VITIC > 0 > AGSULFATH;SULFATHIA;SULFATHNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 255.31666 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.9772 1.1245 0.0000 C 0 0 -4.3776 0.0850 0.0000 C 0 0 -5.5776 0.0856 0.0000 C 0 0 -4.9782 -0.9538 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.6440 1.4374 0.0000 O 0 0 3.3044 1.5915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 5.9041 -1.4185 0.0000 C 0 0 6.9431 -0.8181 0.0000 C 0 0 6.9436 -2.0180 0.0000 C 0 0 5.9051 -2.9193 0.0000 C 0 0 6.9443 -3.5193 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 18 1 0 18 5 1 0 11 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 2 0 M END > CC(C)(O)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C > 13164-04-0 > CCRIS > 1 > . > UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984 > 0 > 0 > 0 > 0 > 314.37557 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Clc1cncc(Cl)c1 > 2457-47-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 147.99001 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 Br 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CC(Br)C(=O)N(C)Cc1ccccc1 > 100129-07-5 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 256.13896 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 1.5608 -0.6002 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 3 6 1 0 6 7 1 0 M END > COP(=O)(C)OC > 756-79-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 124.07552 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CC(=O)C > 67-64-1 > VITIC > 0 > ACETONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 58.07914 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 4.4282 1.9853 0.0000 O 0 0 4.1626 0.8150 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 O 0 0 0.3010 0.3704 0.0000 C 0 0 0.7408 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 O 0 0 -1.6669 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 N 0 0 -4.1672 0.0000 0.0000 C 0 0 -5.3578 -0.1497 0.0000 N 0 0 -3.6810 1.1807 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -1.2039 0.3704 0.0000 N 0 0 2.2688 -1.0186 0.0000 C 0 0 2.9704 -1.9921 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 5 1 0 14 8 1 0 6 15 1 0 15 3 1 0 15 16 1 0 M END > OCC1OC2C(OC3=NC(=N)C=CN23)C1O > 31698-14-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 225.20133 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > OCCS > 60-24-2 > EPA1 > 0 > MERCAPETH > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 78.13343 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > ON(=O)c1ccc(C=Cc2ccc(cc2)N(=O)O)cc1 > 736-31-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 274.27195 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 M END > CC(=O)N(O)c1ccccc1C > 70786-65-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 165.18914 > CV3 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 3.2667 3.8052 0.0000 O 0 0 2.1832 4.3211 0.0000 S 0 0 2.0886 5.5173 0.0000 O 0 0 3.1718 5.0013 0.0000 O 0 0 0.9472 3.4697 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 24 1 0 24 9 1 0 24 25 2 0 25 12 1 0 25 20 1 0 M END > OS(=O)(=O)Oc1ccc2ccc3cc4ccccc4c5ccc1c2c35 > 64810-99-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 348.37187 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 3 12 13 2 0 M END > CC(C)(C)OC(=O)C(N)CN=N=N > NOCAS_M247 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 188.22753 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 M END > COc1cc(N)ccc1C > 16452-01-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 137.17903 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 8.2749 4.1977 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 N 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 22 4 1 0 22 13 1 0 M END > c1ccc2c(c1)c3ccccc3c4cc5cnccc5cc24 > 110520-17-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 279.33461 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > CCC(=O)OCc1ccccc1N(=O)O > 132663-51-5 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 0 > 0 > 0 > 211.21452 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 2.3639 5.3834 0.0000 Cl 0 0 1.3270 5.9874 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Clc1ccccc1NS(=O)(=O)c2cccc3cccnc23 > 158729-22-7 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 0 > 0 > 1 > 318.77804 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Nc1ccc2snc(Cl)c2c1 > 148193-30-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 184.646 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 9.3892 6.1099 0.0000 C 0 0 9.1445 4.9351 0.0000 C 0 0 10.0397 4.1361 0.0000 C 0 0 10.2842 5.3108 0.0000 C 0 0 7.7193 4.4647 0.0000 N 0 0 7.4132 2.9954 0.0000 C 0 0 5.9880 2.5249 0.0000 C 0 0 5.0928 3.3240 0.0000 O 0 0 5.6819 1.0557 0.0000 C 0 0 4.2567 0.5852 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 4.2010 -3.2956 0.0000 S 0 0 2.7343 -2.9815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 11 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 M END > CC(C)(C)NCC(O)COc1nsnc1N2CCOCC2 > 26921-17-5 > CCRIS > 0 > L-714465 > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > 0 > 0 > 0 > 316.41965 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 7.5299 2.6823 0.0000 Cl 0 0 6.4140 2.2411 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 3.6284 1.1358 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 5.2389 3.1734 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 N 0 0 -0.2419 0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 S 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 1.7333 -0.7256 0.0000 C 0 0 2.6107 -1.9399 0.0000 N 0 0 3.8045 -1.8182 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 1 0 15 8 2 0 15 16 1 0 16 17 2 0 M END > Clc1ccc(cc1)c2nc3sccn3c2N=O > 106671-91-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 263.70283 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.7589 -2.6576 0.0000 O 0 0 -1.5696 -2.4979 0.0000 C 0 0 -1.0000 -1.1200 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.2983 1.7977 0.0000 C 0 0 -1.2143 2.5729 0.0000 O 0 0 0.9500 0.3800 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 3 1 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 3 1 0 M END > OCC12OOC1(CO)c3ccccc3O2 > 128753-94-6 > CCRIS > 0 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 210.1834 > CV1 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 3.3562 -7.2953 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CCC(C)NC(=O)C=Cc1oc(cc1)N(=O)O > NOCAS_M136 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 240.25574 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > O=C1c2ccccc2C(=O)c3ccccc13 > 84-65-1 > VITIC > 1 > ANTHRAQUI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 208.21212 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 1.0351 3.6026 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.2096 5.9863 0.0000 C 0 0 -5.2172 7.4863 0.0000 C 0 0 -6.5200 8.2297 0.0000 C 0 0 -7.8153 7.4732 0.0000 C 0 0 -7.8077 5.9732 0.0000 C 0 0 -6.5049 5.2298 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 8 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > OC1C(O)C(OC(C1O)C(=O)O)N(O)c2ccc(cc2)c3ccccc3 > 64201-63-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 361.34596 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 1.7765 3.6824 0.0000 C 0 0 0.7316 3.0922 0.0000 O 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 3 1 0 15 10 1 0 M END > COc1c2ccoc2nc3ccccc13 > 484-29-7 > EPA1 > 1 > DICTAMNIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 199.20536 > CV3 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0969 0.4636 0.0000 C 0 0 10.1371 -0.1344 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2122 -3.8625 0.0000 C 0 0 -0.7464 -5.2884 0.0000 C 0 0 0.7536 -5.2860 0.0000 C 0 0 1.2149 -3.8587 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 M END > CC(C)(C)NCC(O)COc1ccccc1C2=CCCC2 > 121010-10-4 > CCRIS > 0 > . > HUSSAIN,SS, ABOUL-ENEIN,HY, AL-DAKAN,A AND HANNAN,MA, MUTAGENICITY OFENANTIOMERS OF PENBUTOLOL, DRUG CHEM. TOXICOL. 12(1):77-83, 1989 > 0 > 0 > 0 > 0 > 289.41247 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 3 0 M END > CC=CCC#N > 4635-87-4 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992 > 0 > 0 > 0 > 0 > 81.11578 > CV5 $$$$ SciTegic02060916132D 45 50 0 0 0 0 999 V2000 -8.5301 0.7738 0.0000 C 0 0 -8.4547 -0.4239 0.0000 C 0 0 -9.7324 0.0787 0.0000 C 0 0 -10.8013 -0.7831 0.0000 C 0 0 -10.5924 -2.1474 0.0000 C 0 0 -9.3272 -2.5681 0.0000 C 0 0 -8.6571 -3.5635 0.0000 C 0 0 -8.2458 -1.7881 0.0000 C 0 0 -7.0499 -2.3032 0.0000 C 0 0 -5.8992 -1.4289 0.0000 C 0 0 -6.1081 -0.0646 0.0000 C 0 0 -4.4862 -0.6261 0.0000 C 0 0 -3.4857 1.5936 0.0000 C 0 0 -2.4540 2.2065 0.0000 C 0 0 -5.1432 2.2055 0.0000 C 0 0 -6.5300 2.6913 0.0000 C 0 0 -7.6808 1.8170 0.0000 C 0 0 -7.4677 0.4254 0.0000 C 0 0 -4.9301 0.8139 0.0000 C 0 0 -3.9126 3.0581 0.0000 O 0 0 -4.0265 4.5546 0.0000 C 0 0 -2.7828 5.3934 0.0000 O 0 0 -2.8875 6.8897 0.0000 C 0 0 -1.6416 7.7265 0.0000 C 0 0 -0.5638 7.1991 0.0000 O 0 0 -4.2358 7.5472 0.0000 C 0 0 -4.3196 8.7442 0.0000 O 0 0 -5.4793 6.7082 0.0000 C 0 0 -6.5579 7.2342 0.0000 O 0 0 -5.3745 5.2119 0.0000 C 0 0 -6.6169 4.3699 0.0000 O 0 0 -7.9677 5.0240 0.0000 C 0 0 -8.0736 6.5204 0.0000 O 0 0 -9.4223 7.1769 0.0000 C 0 0 -9.5251 8.6742 0.0000 C 0 0 -8.5298 9.3446 0.0000 O 0 0 -10.6652 6.3371 0.0000 C 0 0 -11.7442 6.8623 0.0000 O 0 0 -10.5594 4.8408 0.0000 C 0 0 -11.5537 4.1690 0.0000 O 0 0 -9.2107 4.1843 0.0000 C 0 0 -9.1260 2.9873 0.0000 O 0 0 -10.8783 -2.8748 0.0000 C 0 0 -11.6185 -1.9303 0.0000 O 0 0 -11.3265 -3.9879 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 2 1 0 18 11 1 0 15 19 1 0 19 11 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 21 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 34 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 32 1 0 41 42 1 0 6 43 1 0 43 44 2 0 43 45 1 0 M END > CC12CCCC(C)(C1CCC34CC(=C)C(CCC23)(C4)OC5OC(CO)C(O)C(O)C5OC6OC(CO)C(O)C(O)C6O)C(=O)O > 41093-60-1 > CCRIS > 0 > . > PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985 > 0 > 0 > 0 > 0 > 642.73159 > CV2 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 M END > CCBr > 74-96-4 > VITIC > 1 > ETHYLBROM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 1 > 108.9651 > TRAIN $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 9 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 6 1 0 20 21 2 0 21 2 1 0 M END > Cc1cc(O)c2C(=O)c3c(O)c(O)c(O)cc3C(=O)c2c1 > 10228-40-7 > CCRIS > 0 > . > MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990 > 0 > 1 > 0 > 1 > 286.23629 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(O)CBr > NOCAS_M168 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 138.99108 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -7.5115 -0.7333 0.0000 N 0 0 -7.5071 0.4667 0.0000 O 0 0 -8.5531 -1.3291 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 11 1 0 18 19 1 0 4 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 24 26 1 0 26 27 2 0 26 28 1 0 M END > Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4cccc(c4)N(=O)O > 109875-47-0 > CCRIS > 1 > . > MATSUDA,A, OHARA,Y, KAKUTANI,T, NEGISHI,K, WATAYA,Y, HAYATSU,H ANDUEDA,T, 2-(P-NITROPHENYL)-2'-DEOXYADENOSINE, A NEW TYPE OF MUTAGENIC NUCLEOSIDE,NUCLEIC ACIDS RES. 18(7):1833-1838, 1990 > 0 > 1 > 0 > 0 > 390.35072 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 C 0 0 2.3396 -3.5967 0.0000 Br 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 2 0 12 5 1 0 12 13 1 0 13 14 2 0 14 3 1 0 14 15 1 0 15 16 1 0 M END > COc1nc2cccc(CBr)c2nc1OC > 188699-57-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 283.12124 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 M END > CCCN(CCCCO)N=O > 51938-12-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 160.21413 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 N 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 3 0 M END > Cc1ccc(cc1)N#N > 32066-79-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.15182 > CV1 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 3.8794 -2.3165 0.0000 C 0 0 3.0000 -1.5000 0.0000 C 0 0 3.2700 -0.2800 0.0000 C 0 0 2.3500 0.5600 0.0000 C 0 0 1.8300 1.7000 0.0000 O 0 0 0.4800 2.1800 0.0000 C 0 0 -0.9500 1.3800 0.0000 C 0 0 -1.8901 2.1258 0.0000 O 0 0 -1.3600 0.0000 0.0000 C 0 0 -2.5600 0.0000 0.0000 O 0 0 -0.1200 0.7200 0.0000 C 0 0 -0.7765 -0.2845 0.0000 C 0 0 0.0000 3.5900 0.0000 C 0 0 -0.9700 4.7600 0.0000 C 0 0 0.5000 5.0000 0.0000 O 0 0 1.1400 0.1900 0.0000 C 0 0 -0.1964 -0.4997 0.0000 C 0 0 -0.2543 -1.6983 0.0000 O 0 0 0.8800 -1.0200 0.0000 C 0 0 0.3998 -2.1197 0.0000 O 0 0 1.8000 -1.8800 0.0000 C 0 0 1.5330 -3.0499 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 6 1 0 13 14 1 0 14 15 1 0 15 13 1 0 11 16 1 0 16 4 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 2 1 0 21 22 2 0 M END > CC1=CC2OC3C(O)C(O)C(C)(C34CO4)C2(CO)C(O)C1=O > 23282-20-4 > CCRIS > 0 > . > TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992 > 0 > 1 > 0 > 1 > 312.31509 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 M END > ON(=O)c1ccccc1CCl > 612-23-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 173.59692 > CV2 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -6.8060 -3.3447 0.0000 O 0 0 -4.4674 -3.4983 0.0000 C 0 0 -4.4684 -4.6983 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 13 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 10 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 3 1 0 26 7 2 0 15 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)CO > 24385-10-2 > CCRIS > 1 > . > VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH > 0 > 1 > 0 > 1 > 414.36221 > CV1 $$$$ SciTegic02060916132D 39 44 0 0 0 0 999 V2000 -7.2590 3.5870 0.0000 C 0 0 -6.2184 2.9893 0.0000 N 0 0 -4.9210 3.7422 0.0000 C 0 0 -3.6203 2.9951 0.0000 C 0 0 -3.6168 1.4950 0.0000 N 0 0 -4.9143 0.7422 0.0000 C 0 0 -6.2150 1.4893 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.3170 1.3611 0.0000 C 0 0 7.0702 2.6810 0.0000 C 0 0 6.2922 3.9681 0.0000 C 0 0 6.7344 5.3945 0.0000 N 0 0 5.5046 6.2579 0.0000 C 0 0 4.3279 5.3715 0.0000 N 0 0 4.7972 3.9539 0.0000 C 0 0 4.0438 2.6522 0.0000 C 0 0 5.4795 7.7585 0.0000 C 0 0 4.2307 8.5804 0.0000 C 0 0 4.3192 10.0778 0.0000 C 0 0 5.6603 10.7497 0.0000 C 0 0 6.9128 9.9243 0.0000 C 0 0 6.8242 8.4270 0.0000 C 0 0 5.7520 12.2478 0.0000 N 0 0 7.0948 12.9182 0.0000 C 0 0 7.1865 14.4162 0.0000 C 0 0 8.2601 14.9523 0.0000 Cl 0 0 4.5020 13.0784 0.0000 C 0 0 4.5953 14.5763 0.0000 C 0 0 3.5959 15.2404 0.0000 Cl 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 22 23 2 0 23 15 1 0 20 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 30 34 1 0 34 35 1 0 35 36 1 0 13 37 2 0 37 38 1 0 38 11 1 0 38 39 2 0 39 8 1 0 M END > CN1CCN(CC1)c2ccc3[nH]c(Cc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2 > 166546-20-9 > CCRIS > 0 > . > FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995 > 0 > 1 > 0 > 1 > 562.53591 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 2 0 M END > CN=C=O > 624-83-9 > VITIC > 0 > MEISOCYAN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 1 > 57.05132 > TRAIN $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 I 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > OC(=O)CI > 64-69-7 > EPA3 > 1 > IODOACETA > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 185.94849 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.4342 -0.5401 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35 > 13345-21-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 268.30867 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > CCCC > 106-97-8 > VITIC > 0 > BUTANE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 58.1222 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 6 1 0 12 13 2 0 13 3 1 0 13 14 1 0 M END > CNc1ccc2nc(C)cnc2c1C > 161696-99-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 187.24101 > CV4 $$$$ SciTegic02060916132D 10 12 0 0 0 0 999 V2000 3.5957 0.0000 0.0000 C 0 0 2.7140 -1.2135 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 0.0042 0.0000 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 2.7140 1.2135 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 3 1 0 M END > C1CC23OC2(C1)C=CC=C3 > 1488-21-7 > CCRIS > 1 > . > STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE A ND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996 > 0 > 0 > 0 > 1 > 134.1751 > CV4 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 2.4694 -2.5190 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 3.7372 0.8244 0.0000 N 0 0 3.7372 -0.6045 0.0000 N 0 0 5.0387 -1.3529 0.0000 N 0 0 6.3375 -0.6009 0.0000 C 0 0 7.6387 -1.3489 0.0000 C 0 0 8.9379 -0.5992 0.0000 C 0 0 10.2368 -1.3494 0.0000 C 0 0 10.2366 -2.8494 0.0000 C 0 0 8.9374 -3.5992 0.0000 C 0 0 7.6385 -2.8490 0.0000 C 0 0 11.5347 -3.6027 0.0000 N 0 0 11.5327 -4.8027 0.0000 O 0 0 12.5750 -3.0047 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 2 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M END > Oc1c2nc3ccccc3c2nnn1N=Cc4ccc(cc4)N(=O)O > 135086-91-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 336.30488 > CV5 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 0.8068 3.7185 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 15 1 0 21 22 1 0 21 23 1 0 23 12 1 0 23 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 8 1 0 27 11 1 0 27 28 1 0 M END > CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C > 83-44-3 > CCRIS > 1 > . > WATABE,J AND BERNSTEIN,H, THE MUTAGENICITY OF BILE ACIDS USING AFLUCTUATION TEST, MUTAT. RES. 158(1-2):45-51, 1985 > 0 > 0 > 0 > 0 > 392.572 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Brc1ccc(cc1)c2ccccc2 > 92-66-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 233.10386 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 Cl 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > ON(=O)c1ccc2c(Cl)nsc2c1 > 19331-27-2 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 216.6448 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CNC(C)Cc1ccccc1 > 4298-16-2 > EPA3 > 0 > METHAMPHE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 149.2328 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1ccc(cc1)N(=O)O > 99-99-0 > VITIC > 0 > NITROTOLU > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 139.15186 > CV5 $$$$ SciTegic02060916132D 31 32 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.1977 2.9828 0.0000 C 0 0 -6.2400 3.5774 0.0000 O 0 0 -5.1903 1.4820 0.0000 O 0 0 -6.4859 0.7245 0.0000 C 0 0 -6.4786 -0.7764 0.0000 C 0 0 -7.7742 -1.5339 0.0000 O 0 0 -7.7669 -3.0347 0.0000 C 0 0 -8.8028 -3.6405 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 11 28 2 0 28 29 1 0 29 30 2 0 30 9 1 0 30 31 1 0 M END > CCOCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCOCC)ccc1N > 173450-39-0 > CCRIS > 0 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 0 > 430.49409 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > COc1cc(N)c(cc1N)N(=O)O > 25917-90-2 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 185.18054 > CV2 $$$$ SciTegic02060916132D 38 41 0 0 0 0 999 V2000 2.6015 2.7002 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.9150 -3.7418 0.0000 C 0 0 3.9291 -5.2417 0.0000 C 0 0 5.2351 -5.9795 0.0000 C 0 0 6.5271 -5.2174 0.0000 C 0 0 6.5131 -3.7175 0.0000 C 0 0 5.2071 -2.9797 0.0000 C 0 0 7.8057 -2.9549 0.0000 S 0 0 7.7941 -1.7550 0.0000 O 0 0 8.8390 -2.3447 0.0000 O 0 0 9.1129 -3.6923 0.0000 C 0 0 10.4056 -2.9298 0.0000 C 0 0 11.7128 -3.6672 0.0000 O 0 0 13.0054 -2.9046 0.0000 S 0 0 14.0506 -3.4942 0.0000 O 0 0 12.9938 -1.7047 0.0000 O 0 0 14.0387 -2.2944 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1965 1.5005 0.0000 S 0 0 6.2361 0.9011 0.0000 O 0 0 5.1961 2.7005 0.0000 O 0 0 6.2355 2.1010 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 3 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 21 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 15 33 1 0 33 34 2 0 34 2 1 0 34 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 M END > Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc4cccc(c4)S(=O)(=O)CCOS(=O)(=O)O)cc1S(=O)(=O)O > 2580-78-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 582.58011 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 M END > CC(O)C#N > 78-97-7 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992 > 0 > 0 > 0 > 0 > 71.0779 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -5.3914 -0.5742 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 4.5555 0.6338 0.0000 C 0 0 5.3125 1.9297 0.0000 C 0 0 6.5125 1.9243 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -4.3376 1.3839 0.0000 C 0 0 -3.0671 3.6284 0.0000 C 0 0 -3.0752 4.8284 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 4 1 0 17 18 2 0 18 7 1 0 18 13 1 0 5 19 1 0 19 20 1 0 20 2 1 0 19 21 1 0 21 22 3 0 M END > CC1CC2C(Cc3cn(CC=C)c4cccc2c34)N(C1)C#N > 98931-07-8 > CCRIS > 1 > . > GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992 > 0 > 0 > 0 > 0 > 291.39014 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -2.2146 3.5924 0.0000 O 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 17 12 1 0 17 18 2 0 18 5 1 0 18 9 1 0 M END > OC1C(O)c2cccc3ccc4cccc1c4c23 > 56183-12-1 > CCRIS > 0 > . > EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986 > 0 > 1 > 0 > 1 > 236.26527 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -0.9694 -4.8621 0.0000 N 0 0 -0.4775 -3.7676 0.0000 C 0 0 -1.1797 -2.7945 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4190 -6.2413 0.0000 O 0 0 2.6325 -7.1230 0.0000 C 0 0 3.8460 -6.2414 0.0000 C 0 0 3.3825 -4.8148 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 8 11 1 0 11 12 2 0 11 13 1 0 4 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 14 2 0 M END > NC(=O)C(=Cc1oc(cc1)N(=O)O)c2occc2 > 3688-53-7 > EPA1 > 1 > FURYLFURA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 250.2075 > CV3 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > OC(C(O)C(=O)OCCBr)C(=O)OCCBr > 127923-98-2 > CCRIS > 1 > . > MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275 , 1990 > 0 > 1 > 0 > 1 > 363.98527 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 M END > OCC(O)C(O)C(O)C(O)CO > 50-70-4 > EPA1 > 0 > SORBITOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 182.17175 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 N 0 0 -5.1962 3.0000 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 1 1 0 15 13 1 0 M END > C1Cc2ccc3ncccc3c2C4OC14 > 119143-43-0 > CCRIS > 1 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 1 > 197.23253 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(=O)C(=C)Br > 61203-01-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 148.9859 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > C(SCc1ccccc1)c2ccccc2 > 538-74-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 214.32596 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 F 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 2.7896 -2.1497 0.0000 F 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 5 1 0 16 11 1 0 M END > Fc1cnc2c(c1)cc(F)c3ccccc23 > 163275-62-5 > CCRIS > 0 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 0 > 215.19818 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 M END > CC(O)C=CC=O > 34424-65-2 > CCRIS > 1 > HOPENTAL4 > MARNETT,LJ, HURD,HK, HOLLSTEIN,MC, LEVIN,DE, ESTERBAUER,H AND AMES,BN,NATURALLY OCCURRING CARBONYL COMPOUNDS ARE MUTAGENS IN SALMONELLA TESTER STRAINTA104,MUTAT. RES. 148(1-2):25-34, 1985 > 0 > 0 > 0 > 1 > 100.11582 > CV3 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.1182 4.3614 0.0000 O 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.5228 6.4061 0.0000 C 0 0 7.9879 7.8322 0.0000 C 0 0 6.9854 8.9480 0.0000 C 0 0 7.3574 10.0889 0.0000 Cl 0 0 5.5178 8.6377 0.0000 C 0 0 5.0528 7.2117 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 2 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 17 29 1 0 29 30 2 0 29 31 1 0 M END > Cc1c(C=NOCc2ccc(Cl)cc2)c3cc(ccc3n1Cc4ccccc4)N(=O)O > 150446-02-9 > CCRIS > 0 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 435.90278 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -2.5134 -2.7038 0.0000 O 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 9 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > Oc1cccc2ccc3c4ccccc4ccc3c12 > 63019-40-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28728 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 -1.0761 -5.0822 0.0000 Cl 0 0 -0.0372 -4.4818 0.0000 C 0 0 -0.0368 -2.9810 0.0000 C 0 0 1.2626 -2.2300 0.0000 N 0 0 2.5609 -2.9829 0.0000 C 0 0 2.5589 -4.4838 0.0000 C 0 0 3.5970 -5.0858 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 P 0 0 2.3233 -0.1247 0.0000 O 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 8 1 0 M END > ClCCN(CCCl)P1(=O)NCCCO1 > 50-18-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 261.08596 > TRAIN $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 M END > CCC=CC=CC=CC=CC=O > 108670-79-7 > CCRIS > 0 > . > GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1): 75-83, 1987 > 0 > 0 > 0 > 1 > 162.22826 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 M END > COc1ccccc1N > 134-29-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 123.15246 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 S 0 0 1.0531 2.0753 0.0000 O 0 0 -1.0530 2.0754 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.5205 -6.1100 0.0000 O 0 0 -2.0570 -7.5366 0.0000 C 0 0 -0.5570 -7.5366 0.0000 C 0 0 -0.0934 -6.1100 0.0000 C 0 0 -2.9351 -8.7506 0.0000 N 0 0 -2.4454 -9.8461 0.0000 O 0 0 -4.1287 -8.6272 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 2 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > CC1CS(=O)(=O)CCN1N=Cc2oc(cc2)N(=O)O > NOCAS_M93 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 289.3082 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 2 1 0 20 7 2 0 M END > Nc1ccc(O)c2C(=O)c3c(N)ccc(O)c3C(=O)c12 > 145-49-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 270.24019 > CV1 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 -2.0667 1.5081 0.0000 C 0 0 -2.0662 0.3081 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 -0.7632 -1.6329 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 3 1 0 M END > CCC1(C)CO1 > 30095-63-7 > CCRIS > 0 > . > GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 1 56(1-2):77-82,1985 > 0 > 1 > 0 > 1 > 86.13229 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 M END > CCC(=C)C=O > 922-63-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 84.11642 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 5.4418 -8.3431 0.0000 O 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Cl 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 8 2 0 18 11 1 0 5 19 1 0 19 20 2 0 20 2 1 0 M END > Oc1ccc(C=Nc2snc3c(Cl)cc(Cl)cc23)cc1 > 60877-83-0 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 323.19712 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9170 -9.7482 0.0000 C 0 0 -5.2186 -10.4937 0.0000 C 0 0 -6.5150 -9.7392 0.0000 C 0 0 -6.5099 -8.2392 0.0000 C 0 0 -5.2082 -7.4937 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > Nc1ccccc1C(=O)OCC=Cc2ccccc2 > 87-29-6 > EPA2 > 0 > CINNANTHR > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 253.2958 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc2ccccc2n1 > 91-63-4 > EPA1 > 1 > QUINALDIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 143.18516 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > ClC(Br)Br > 124-48-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 208.27964 > TRAIN $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8894 2.7017 0.0000 O 0 0 4.9314 0.9035 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 8 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc2ccc(cc2c1)N(=O)O > 91137-28-9 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 1 > 0 > 0 > 189.21053 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.5966 -2.7008 0.0000 C 0 0 2.5991 -1.5008 0.0000 C 0 0 3.2352 -0.2689 0.0000 C 0 0 3.9838 -1.5688 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CC1(CO1)c2ccc(Br)cc2 > 80909-78-0 > CCRIS > 0 > . > ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986 > 0 > 1 > 0 > 1 > 213.07116 > CV3 $$$$ SciTegic02060916132D 38 45 0 0 0 0 999 V2000 -5.0370 0.9636 0.0000 C 0 0 -3.9900 1.5500 0.0000 C 0 0 -3.9600 3.1000 0.0000 C 0 0 -2.6200 3.8800 0.0000 C 0 0 -2.6161 5.0800 0.0000 O 0 0 -1.3000 3.1000 0.0000 C 0 0 0.0200 3.8800 0.0000 C 0 0 0.0200 5.0800 0.0000 O 0 0 1.3400 3.1000 0.0000 C 0 0 2.6700 3.8800 0.0000 C 0 0 2.6680 5.0800 0.0000 O 0 0 4.0100 3.1000 0.0000 C 0 0 4.0100 1.5500 0.0000 C 0 0 5.0503 0.9518 0.0000 O 0 0 2.6700 0.7700 0.0000 C 0 0 2.6400 -0.7700 0.0000 C 0 0 3.9700 -1.5500 0.0000 C 0 0 5.0151 -0.9603 0.0000 O 0 0 3.9500 -3.1000 0.0000 C 0 0 2.6200 -3.8800 0.0000 C 0 0 2.6200 -5.0800 0.0000 O 0 0 1.2900 -3.1000 0.0000 C 0 0 0.0000 -3.8800 0.0000 C 0 0 0.0061 -5.0800 0.0000 O 0 0 -1.3200 -3.1000 0.0000 C 0 0 -2.6400 -3.8800 0.0000 C 0 0 -2.6303 -5.0800 0.0000 O 0 0 -4.0100 -3.1000 0.0000 C 0 0 -4.0100 -1.5500 0.0000 C 0 0 -5.0493 -0.9502 0.0000 C 0 0 -2.6600 -0.7700 0.0000 C 0 0 -2.6600 0.7700 0.0000 C 0 0 -1.3200 1.5500 0.0000 C 0 0 0.0000 0.7700 0.0000 C 0 0 1.3400 1.5500 0.0000 C 0 0 0.0000 -0.7700 0.0000 C 0 0 -1.3400 -1.5500 0.0000 C 0 0 1.2900 -1.5500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 2 1 0 32 33 2 0 33 6 1 0 33 34 1 0 34 35 2 0 35 9 1 0 35 15 1 0 34 36 1 0 36 37 1 0 37 25 1 0 37 31 2 0 36 38 2 0 38 16 1 0 38 22 1 0 M END > Cc1cc(O)c2C(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6C(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c56 > 548-04-9 > EPA1 > 0 > HYPERICIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 504.44323 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 M END > CC(C)NC(C)C > 108-18-9 > VITIC > 0 > DIISOPRAM;DIPA-DCA;DIISPRHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 101.19 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 N 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 7 1 0 14 15 1 0 M END > NC(=N)NC(=O)c1nc(Cl)c(N)nc1N > 2016-88-8 > VITIC > 1 > AMILORIDE;AMILORHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 229.62702 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 3 0 M END > CC=C(C)C#N > 4403-61-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 81.11578 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 14 2 1 0 M END > Cc1ccc(Cc2ccccc2)cc1 > 27776-01-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 182.26096 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 M END > CN(Cc1cccc(Br)c1)N=O > 98736-47-1 > CCRIS > 1 > . > SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986 > 0 > 1 > 0 > 1 > 229.07386 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 O 0 0 3.9040 0.4424 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 1 0 20 21 2 0 21 9 1 0 M END > CC(=O)ON(C(=O)C)c1ccc(Sc2ccccc2)cc1 > 116505-02-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 301.3602 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 M END > CCCC(O)C(CC)CO > NOCAS_M464 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 146.22732 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.8920 -4.9577 0.0000 C 0 0 3.8934 -3.7577 0.0000 N 0 0 2.5949 -3.0050 0.0000 C 0 0 1.5548 -3.6035 0.0000 O 0 0 2.5966 -1.5042 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CNC(=O)N(c1ccccc1)c2ccccc2 > 13114-72-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.27376 $$$$ SciTegic02060916132D 10 12 0 0 0 0 999 V2000 -5.4597 1.1658 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 -2.8950 1.2046 0.0000 C 0 0 -1.5349 0.5440 0.0000 O 0 0 -2.8950 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -6.7589 -1.0426 0.0000 C 0 0 -8.1798 -1.0007 0.0000 C 0 0 -7.4264 -2.2977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 1 0 7 1 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 M END > C1CC2OC2CC1C3CO3 > NOCAS_M139 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 140.17967 > TRAIN $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Clc1ccccc1 > 108-90-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 112.5569 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > COc1ccc(cc1N(=O)O)C(=O)Nc2ccccc2 > 97-32-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 274.27196 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1cccc(C)c1N(=O)O > 81-20-9 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 153.17844 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 S 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6103 -7.1988 0.0000 Cl 0 0 -3.6460 -5.3970 0.0000 Cl 0 0 -0.2688 -5.8520 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 12 16 1 0 M END > ON(=O)c1ccccc1SSC(=C(Cl)Cl)Cl > 133831-60-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 318.62774 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 O 0 0 -1.3070 5.2502 0.0000 S 0 0 -2.3471 5.8487 0.0000 O 0 0 -0.2688 5.8520 0.0000 O 0 0 -1.3089 6.4502 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 4 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 14 1 0 M END > Cc1cc(NOS(=O)(=O)O)ccc1N > 6369-59-1 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 218.2303 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 9 1 0 16 17 1 0 M END > NC1=NC(=O)N(C=C1)C2OC(CO)C(O)C2O > 69-74-9 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987 > 1 > 0 > 0 > 0 > TRAIN > 243.21662 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9397 -5.8525 0.0000 C 0 0 3.9005 -5.2525 0.0000 C 0 0 2.8614 -5.8528 0.0000 C 0 0 3.8995 -3.7516 0.0000 C 0 0 2.5997 -3.0012 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6383 -2.0999 0.0000 O 0 0 3.6378 -0.9001 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > CC(C)COS(=O)(=O)c1ccc(C)cc1 > 4873-56-7 > CCRIS > 0 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 228.30793 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 S 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 1 0 23 9 1 0 23 13 2 0 M END > CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Sc12 > 112022-07-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 326.41271 > CV5 $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 -3.9839 -6.3120 0.0000 C 0 0 -5.0200 -5.7066 0.0000 C 0 0 -5.0260 -6.9066 0.0000 C 0 0 -6.0621 -6.3015 0.0000 O 0 0 -5.0117 -4.2058 0.0000 C 0 0 -3.7083 -3.4618 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 -4.9200 -1.2600 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -3.7000 0.8300 0.0000 C 0 0 -3.7021 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 0.0000 0.1300 0.0000 C 0 0 1.2100 0.8300 0.0000 C 0 0 1.2058 2.0300 0.0000 O 0 0 2.4400 0.1300 0.0000 C 0 0 2.4400 -1.2600 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 6.8400 -1.1100 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 3.6206 -0.4697 0.0000 O 0 0 1.2100 -1.9600 0.0000 C 0 0 0.0000 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 O 0 0 -2.4700 -1.2600 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 18 1 0 25 21 1 0 25 26 1 0 19 27 1 0 27 28 2 0 28 15 1 0 28 29 1 0 29 30 1 0 30 7 1 0 30 12 2 0 M END > CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4c(OC5OC=CC45O)cc3Oc12 > 55256-53-6 > CCRIS > 1 > . > KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986 > 1 > 1 > 0 > 1 > TRAIN > 412.38939 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 Br 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 M END > BrCc1ccccc1CBr > 91-13-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 263.95712 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > COC(=O)c1ccccc1O > 119-36-8 > EPA1 > 1 > MESALICYL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 152.14732 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > BrCCCCBr > 110-52-1 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 1 > 215.91432 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8056 -3.8679 0.0000 C 0 0 3.3372 -5.2929 0.0000 C 0 0 1.8372 -5.2877 0.0000 N 0 0 1.3786 -3.8595 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 8 1 0 M END > C(c1ccccc1)n2ccnc2 > 4238-71-5 > EPA1 > 1 > BENZYLIM1 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 158.19979 > CV4 $$$$ SciTegic02060916132D 6 7 0 0 0 0 999 V2000 -2.4367 1.1052 0.0000 C 0 0 -1.2774 1.4151 0.0000 C 0 0 -0.2430 0.3807 0.0000 C 0 0 -0.2430 -1.0045 0.0000 O 0 0 1.1422 -1.0045 0.0000 C 0 0 1.1422 0.3807 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 3 1 0 M END > CCC12OC1O2 > 1464-53-5 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 1 > 86.08923 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.4992 -2.5362 0.0000 C 0 0 5.2526 -1.3618 0.0000 C 0 0 6.2524 -0.2436 0.0000 C 0 0 7.7433 -0.3919 0.0000 C 0 0 8.6194 0.8266 0.0000 C 0 0 9.8135 0.7078 0.0000 O 0 0 5.4979 1.0528 0.0000 S 0 0 4.0317 0.7359 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 3 9 2 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 M END > CC1=C(CCO)SC=N1Cc2cnc(C)nc2N > 67-03-8 > EPA1 > 0 > IODOTHIAM;THIAMINE;THIAMIHCL;THIAMTHCY;THIAMINMN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 266.36251 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2121 3.8625 0.0000 C 0 0 0.7463 5.2884 0.0000 C 0 0 1.4501 6.2603 0.0000 O 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.6387 6.4949 0.0000 C 0 0 -2.8318 6.3658 0.0000 O 0 0 -1.2149 3.8587 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 5 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 2 1 0 16 17 2 0 M END > CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O > 50-89-5 > CCRIS > 0 > . > MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-F ORSCH.38(12):1820-1824, 1988 > 0 > 0 > 0 > 0 > 242.22856 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 0.7766 2.9348 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -2.1825 3.6364 0.0000 N 0 0 -1.4519 4.5883 0.0000 O 0 0 -3.3722 3.7936 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 3 20 1 0 20 21 2 0 20 22 1 0 M END > Cc1c(c2ccccc2c3ccc4ccccc4c13)N(=O)O > 105802-11-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 289.3279 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 5 2 0 10 11 1 0 11 2 1 0 M END > CC1CCc2c(C)coc2C1 > 494-90-6 > VITIC > 0 > MENTHOFUR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.21756 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -3.9016 -3.4406 0.0000 C 0 0 -3.8950 -2.2406 0.0000 N 0 0 -4.9310 -1.6352 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -1.2957 0.7482 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 1.2957 0.7482 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 4 1 0 14 16 2 0 16 6 1 0 16 10 1 0 M END > CN(C)C1Cc2cccc3cccc(C1)c23 > 32828-84-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 211.30218 > CV4 $$$$ SciTegic02060916132D 54 54 0 0 0 0 999 V2000 11.4207 -0.1412 0.0000 C 0 0 10.3530 0.4064 0.0000 O 0 0 9.0916 -0.4068 0.0000 C 0 0 7.7561 0.2782 0.0000 C 0 0 6.4947 -0.5351 0.0000 O 0 0 5.1593 0.1499 0.0000 C 0 0 3.8979 -0.6634 0.0000 C 0 0 2.5625 0.0216 0.0000 O 0 0 1.2990 -0.7500 0.0000 P 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 P 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 P 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5625 0.0216 0.0000 O 0 0 -2.5632 1.5224 0.0000 C 0 0 -3.8628 2.2731 0.0000 C 0 0 -3.8634 3.7739 0.0000 O 0 0 -5.1630 4.5246 0.0000 C 0 0 -5.1636 6.0254 0.0000 C 0 0 -6.4632 6.7761 0.0000 O 0 0 -6.4638 7.9761 0.0000 C 0 0 -1.2627 -2.2304 0.0000 O 0 0 -2.5619 -2.9817 0.0000 C 0 0 -2.5618 -4.4826 0.0000 C 0 0 -3.8610 -5.2339 0.0000 O 0 0 -3.8608 -6.7348 0.0000 C 0 0 -5.1600 -7.4862 0.0000 C 0 0 -5.1598 -8.9870 0.0000 O 0 0 -6.1986 -9.5878 0.0000 C 0 0 1.2999 2.2084 0.0000 O 0 0 2.6000 1.4586 0.0000 C 0 0 3.8999 2.2087 0.0000 C 0 0 5.2000 1.4589 0.0000 O 0 0 6.4999 2.2090 0.0000 C 0 0 7.8000 1.4592 0.0000 C 0 0 9.0999 2.2093 0.0000 O 0 0 10.1393 1.6098 0.0000 C 0 0 -1.3002 2.2087 0.0000 O 0 0 -1.3013 3.7096 0.0000 C 0 0 -2.6011 4.4598 0.0000 C 0 0 -2.6023 5.9607 0.0000 O 0 0 -3.9021 6.7109 0.0000 C 0 0 -3.9032 8.2117 0.0000 C 0 0 -5.2031 8.9620 0.0000 O 0 0 -5.2040 10.1620 0.0000 C 0 0 1.2628 -2.2303 0.0000 O 0 0 2.5620 -2.9817 0.0000 C 0 0 2.5618 -4.4825 0.0000 C 0 0 3.8610 -5.2339 0.0000 O 0 0 3.8608 -6.7347 0.0000 C 0 0 5.1600 -7.4861 0.0000 C 0 0 5.1599 -8.9869 0.0000 O 0 0 6.1986 -9.5877 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 13 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 11 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 11 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 9 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 M END > COCCOCCOP1(NP(NP(N1)(OCCOCCOC)OCCOCCOC)(OCCOCCOC)OCCOCCOC)OCCOCCOC > 131841-09-3 > CCRIS > 0 > . > ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992 > 0 > 0 > 0 > 0 > 855.82326 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 M END > CCc1cccc(CC)c1N=O > 99766-47-9 > CCRIS > 1 > . > TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995 > 0 > 0 > 0 > 1 > 163.21632 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > Oc1ccccc1C(=O)Oc2ccccc2 > 118-55-8 > VITIC > 0 > PHENYLSAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 214.21669 > CV5 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -2.3841 3.4870 0.0000 C 0 0 -2.8137 2.3666 0.0000 O 0 0 -1.8700 1.2000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 1.9800 -3.5800 0.0000 O 0 0 2.5400 -2.1300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc2C3OC3C4CCCCC4c2c1 > 118354-50-0 > CCRIS > 0 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 1 > 230.30222 > CV1 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 M END > CCC(O)C=CC=CC=CC=CC=O > NOCAS_M156 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 192.25424 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc2nc3ccccc3cc2c1 > 581-28-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 194.23189 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -3.3560 1.3452 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 2 1 0 12 5 2 0 M END > Cn1cnc2C(=N)N(=O)CNc12 > 10184-51-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 167.16856 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 F 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Fc1cccc2cccnc12 > 394-68-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 147.14904 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > OC1CC=Cc2cccnc12 > 142044-41-5 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 0 > 147.17386 > CV5 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 3.5118 2.7005 0.0000 O 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 -3.5565 -2.2077 0.0000 N 0 0 -4.7528 -2.3016 0.0000 O 0 0 -2.8773 -3.1970 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 12 1 0 21 16 1 0 13 22 1 0 22 23 2 0 22 24 1 0 M END > Oc1ccc2c3ccccc3c4c(ccc5ccc1c2c45)N(=O)O > 115664-50-1 > CCRIS > 1 > . > FU,PP, HEFLICH,RH, VON TUNGELN,LS, MIRANDA,HZ AND EVANS,FE, MICROSOMALMETABOLISM OF 1-NITROBENZO[E]PYRENE TO A HIGHLY MUTAGENIC K-REGION DIHYDRODIOL,CARCINOGENESIS 9(6):951-958, 1988 > 0 > 1 > 0 > 0 > 315.32212 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 O 0 0 5.5974 -4.6579 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 7.5383 -6.3884 0.0000 C 0 0 8.0077 -7.8131 0.0000 C 0 0 7.0085 -8.9319 0.0000 C 0 0 5.5400 -8.6260 0.0000 C 0 0 5.0707 -7.2013 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > O=C(CN1C(=O)Sc2ccccc12)OCc3ccccc3 > 119584-53-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 299.34432 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(=O)N(O)c1ccccc1 > 1795-83-1 > CCRIS > 0 > . > WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985 > 0 > 0 > 0 > 1 > 151.16256 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 Cl 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 2 1 0 13 14 1 0 M END > Clc1c(Cl)c(Cl)c2ccccc2c1Cl > 20020-02-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 265.95075 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.0907 -2.3426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 6 1 0 12 13 1 0 M END > COc1ccc2c(c1)nc(N)n2C > 1805-02-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 177.20314 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 4.7932 -5.6830 0.0000 C 0 0 3.7569 -5.0780 0.0000 C 0 0 3.7631 -3.5772 0.0000 O 0 0 2.4670 -2.8205 0.0000 C 0 0 1.4251 -3.4159 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.5190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 3.7372 0.8244 0.0000 N 0 0 3.7372 -0.6045 0.0000 N 0 0 4.7737 -1.2093 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 3 17 18 1 0 18 19 2 3 19 6 1 0 19 20 1 0 M END > CCOC(=O)C1=C2N(C)c3ccccc3C2=NN=N1O > 110207-65-3 > CCRIS > 1 > . > LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990 > 0 > 1 > 0 > 0 > 274.27526 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 -1.3110 -7.8624 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 1 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > C(N1C2C1c3ccccc3c4ccccc24)c5ccccc5 > 64188-64-3 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 283.36638 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 2.6873 -3.2041 0.0000 O 0 0 2.4367 -2.0305 0.0000 C 0 0 3.4400 -0.9078 0.0000 C 0 0 4.9569 -0.9436 0.0000 C 0 0 5.7333 0.3344 0.0000 C 0 0 4.9928 1.6722 0.0000 C 0 0 3.4758 1.6961 0.0000 C 0 0 2.7114 0.3822 0.0000 C 0 0 1.2542 0.0597 0.0000 C 0 0 1.0750 -1.4214 0.0000 C 0 0 -0.2747 -2.0305 0.0000 C 0 0 -1.4930 -1.1228 0.0000 C 0 0 -1.3258 0.3344 0.0000 C 0 0 -2.5203 1.2542 0.0000 C 0 0 -2.3530 2.7353 0.0000 C 0 0 -0.9794 3.3444 0.0000 C 0 0 0.2031 2.4367 0.0000 C 0 0 0.0358 0.9436 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > O=C1c2ccccc2c3c1ccc4ccccc34 > 6051-98-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 230.2607 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > CCCCCCCCCCC > 1120-21-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 156.30826 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 I 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 C 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -3.9492 0.8772 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 10 1 0 M END > NC1=NC(=O)N(C=C1I)C2CC(O)C(CO)O2 > 611-53-0 > CCRIS > 0 > . > MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-F ORSCH.38(12):1820-1824, 1988 > 0 > 0 > 0 > 0 > 353.11374 > CV5 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 2.8725 -5.8506 0.0000 C 0 0 3.9097 -5.2471 0.0000 O 0 0 3.9057 -3.7463 0.0000 C 0 0 4.9435 -3.1438 0.0000 O 0 0 2.6044 -2.9986 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.8999 -0.7469 0.0000 O 0 0 3.9003 0.7539 0.0000 P 0 0 2.8607 0.1546 0.0000 O 0 0 2.6013 1.5056 0.0000 O 0 0 2.6017 2.7056 0.0000 C 0 0 5.2005 1.5035 0.0000 O 0 0 6.2397 0.9035 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1.5666 -3.6010 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 5 22 1 0 M END > COC(=O)C(=C(OP(=O)(OC)OC)c1cc(Cl)ccc1Cl)Cl > 56719-24-5 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 389.55284 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0469 -5.2169 0.0000 C 0 0 5.0212 -6.4166 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 11 1 0 17 18 1 0 M END > Nc1ncnc2c1ncn2C3OC(CO)CC3O > 73-03-0 > CCRIS > 1 > . > INOUE,T, MURAKAMI,K AND FUFII,T, MUTAGENIC POTENTIAL OF CORDYCEPIN(3'-DEOXYADENOSINE) IN SALMONELLA AND SOYBEAN TESTER STRAINS, MUTAT. RES.174(3):179-182, 1986 > 0 > 0 > 0 > 0 > 251.24192 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 2.6375 0.8603 0.0000 C 0 0 2.8853 2.0344 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4190 -6.2413 0.0000 C 0 0 2.6325 -7.1230 0.0000 C 0 0 3.8460 -6.2414 0.0000 C 0 0 4.0779 -7.4188 0.0000 C 0 0 4.7258 -5.4253 0.0000 C 0 0 3.3825 -4.8148 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 5 10 1 0 10 11 2 0 2 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 12 1 0 M END > CC(CC1=C(COC1O)C=O)C2=CCC(C)(C)C2 > 93943-58-9 > CCRIS > 0 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 1 > 0 > 1 > 250.33338 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > OCC(Cl)CCl > NOCAS_M264 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 128.98514 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 M END > CCOC(=O)OC(=O)OCC > 1609-47-8 > EPA1 > 0 > BAYCOVIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 162.1406 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 9.2562 -0.5823 0.0000 N 0 0 8.5716 0.4033 0.0000 C 0 0 9.0832 1.4888 0.0000 N 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 -3.6187 -1.4919 0.0000 C 0 0 -3.6251 -2.6919 0.0000 N 0 0 -4.6549 -0.8867 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 15 19 1 0 19 20 2 0 19 21 1 0 M END > NC(=N)c1ccc(cc1)c2cc3ccc(cc3s2)C(=N)N > 4816-14-2 > CCRIS > 0 > 98-202;DIAMIDINE > STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990 > 0 > 0 > 0 > 0 > 294.37416 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.8920 -4.9577 0.0000 N 0 0 3.8934 -3.7577 0.0000 N 0 0 2.5949 -3.0050 0.0000 N 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 1 2 3 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > N#N=NC(c1ccccc1)c2ccccc2 > 6926-47-2 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 209.24654 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Cc1cncc(C)n1 > 108-50-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 108.14112 > CV5 $$$$ SciTegic02060916132D 35 36 0 0 0 0 999 V2000 11.8017 -10.9825 0.0000 C 0 0 11.4239 -9.8435 0.0000 C 0 0 9.9542 -9.5395 0.0000 C 0 0 9.4817 -8.1150 0.0000 C 0 0 8.0120 -7.8110 0.0000 C 0 0 7.5396 -6.3865 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.5241 6.4042 0.0000 C 0 0 7.9923 7.8301 0.0000 C 0 0 9.4611 8.1385 0.0000 C 0 0 9.9293 9.5644 0.0000 C 0 0 11.1037 9.8110 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 15 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 13 1 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > CCCCCCCCCC(=O)N=C1SN(C(=O)CCCCCCCCC)c2ccc(cc12)N(=O)O > 106532-70-1 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 505.71301 > CV1 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -3.0804 -0.5737 0.0000 F 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 M END > FCC1CO1 > NOCAS_M294 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 76.0696 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 2.6073 2.0051 0.0000 O 0 0 2.6048 3.0051 0.0000 C 0 0 3.6428 3.6073 0.0000 O 0 0 1.3030 3.7519 0.0000 C 0 0 1.3019 5.2519 0.0000 C 0 0 0.0023 6.0009 0.0000 C 0 0 -1.2962 5.2499 0.0000 C 0 0 -1.2951 3.7499 0.0000 C 0 0 0.0046 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -4.9360 1.3500 0.0000 Br 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 Br 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Br 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 -2.5978 -2.7002 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 11 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 10 1 0 28 20 1 0 17 29 1 0 M END > OC(=O)c1ccccc1C2=C3C=C(Br)C(=O)C(=C3Oc4c(Br)c(O)c(Br)cc24)Br > 17372-87-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 647.89051 > CV4 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 -7.5498 0.9273 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.4965 3.0203 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 F 0 0 1.2964 2.9980 0.0000 C 0 0 -0.0039 3.7460 0.0000 C 0 0 -0.0063 5.2460 0.0000 C 0 0 1.2915 5.9981 0.0000 C 0 0 1.2895 7.1981 0.0000 F 0 0 2.5918 5.2503 0.0000 C 0 0 2.5942 3.7503 0.0000 C 0 0 3.6345 3.1520 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 19 10 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 22 1 0 11 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 29 30 1 0 M END > CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F > 108319-06-8 > CCRIS > 1 > TEMAFLOXA;TEMAFLHCL > MAMBER,SW, KOLEK,B, BROOKSHIRE,KW, BONNER,DP AND FUNG-TOMC,J, ACTIVITYOF QUINOLONES IN THE AMES SALMONELLA TA102 MUTAGENICITY TEST AND OTHER BACTERIALGENOTOXICITY ASSAYS, ANTIMICROB. AGENTS CHEMOTHER. 37(2):213-217,1993 > 0 > 1 > 0 > 1 > 417.38112 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.1368 -3.4973 0.0000 F 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > Fc1cccc2c1ccc3ncccc23 > 163275-66-9 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 1 > 197.20772 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 S 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > CCCc1cc(O)nc(S)n1 > 51-52-5 > EPA3 > 0 > PROPYLTHI > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 170.2321 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.6854 4.3067 0.0000 O 0 0 -1.4854 4.2995 0.0000 N 0 0 -0.8795 5.3353 0.0000 O 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 17 1 0 22 23 2 0 23 6 1 0 23 10 1 0 M END > ON(=O)c1cc2cccc3c4CCCCc4c5cccc1c5c23 > 134998-79-1 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 303.35448 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Cc1ccc(C)c(O)c1C > 2416-94-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 136.19098 > CV3 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -4.9546 1.9903 0.0000 C 0 0 -4.2067 3.2905 0.0000 N 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.6193 3.9803 0.0000 C 0 0 -0.1673 3.6256 0.0000 C 0 0 0.8689 4.7101 0.0000 C 0 0 0.4478 6.1498 0.0000 C 0 0 1.4824 7.2371 0.0000 O 0 0 1.1438 8.3883 0.0000 C 0 0 -1.0096 6.5049 0.0000 C 0 0 -2.0458 5.4204 0.0000 C 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.2337 3.1102 0.0000 C 0 0 -8.7329 3.0637 0.0000 C 0 0 -9.4423 1.7421 0.0000 C 0 0 -10.6418 1.7049 0.0000 C 0 0 -8.6524 0.4669 0.0000 C 0 0 -7.1532 0.5134 0.0000 C 0 0 -6.5209 -0.5066 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 9 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 14 1 0 11 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 28 29 1 0 M END > COc1ccc(cc1)c2nc([nH]c2c3ccc(OC)cc3)c4ccc(C)cc4C > 125701-97-5 > CCRIS > 1 > . > MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000 > 0 > 0 > 0 > 0 > 384.47025 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Cl 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 3 1 0 M END > ClCC1=C(Cl)C(=O)OC1 > 125974-01-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 166.99006 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6453 -5.4003 0.0000 O 0 0 -2.6060 -7.5003 0.0000 C 0 0 -3.6453 -8.1003 0.0000 Cl 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 1.0312 -8.1004 0.0000 Cl 0 0 -0.0079 -6.0003 0.0000 C 0 0 1.0313 -5.4004 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 13 1 0 21 22 1 0 M END > Oc1c(Cl)cc(Cl)cc1NC(=O)c2c(O)c(Cl)cc(Cl)c2Cl > 2277-92-1 > EPA1 > 0 > OXYCLOZAN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 401.45664 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > NC(=O)c1cccnc1 > 98-92-0 > VITIC > 0 > COAMIDE;COROAMIDE;FERAMID;NICOTINAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.12464 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.7609 2.5308 0.0000 C 0 0 -1.7692 3.7308 0.0000 F 0 0 -2.7962 1.9240 0.0000 F 0 0 -2.8042 3.1238 0.0000 F 0 0 -2.9382 -2.5732 0.0000 C 0 0 -2.9356 -3.7732 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 17 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 6 23 1 0 23 2 1 0 23 24 1 0 M END > OC1C=Cc2c(ccc3c4CCC(=O)c4cc(c23)C(F)(F)F)C1O > 151109-62-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 334.28922 > CV3 $$$$ SciTegic02060916132D 25 24 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 O 0 0 24.4392 0.5997 0.0000 C 0 0 7.8030 -1.5008 0.0000 O 0 0 9.1038 -2.2494 0.0000 C 0 0 9.1063 -3.4494 0.0000 O 0 0 10.1420 -1.6476 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 7 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > CCCCCCC(CC=CCCCCCCCC(=O)OC)OC(=O)C > 140-03-4 > CCRIS > 0 > . > FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994 > 0 > 0 > 0 > 0 > 354.52402 > CV5 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 S 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 S 0 0 9.0999 0.7500 0.0000 P 0 0 9.0999 1.9500 0.0000 S 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 7.7760 1.5169 0.0000 O 0 0 7.7772 3.0177 0.0000 C 0 0 6.7389 3.6192 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 19 1 0 M END > CCOP(=S)(OCC)SCSP(=S)(OCC)OCC > 563-12-2 > EPA3 > 0 > ETHION > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 384.4761 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CCCCCCCCBr > 111-83-1 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 1 > 193.12457 > CV4 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 8.7871 -2.9230 0.0000 C 0 0 7.7467 -2.3249 0.0000 C 0 0 6.4479 -3.0769 0.0000 O 0 0 5.1469 -2.3288 0.0000 C 0 0 3.8307 -3.0713 0.0000 C 0 0 2.5144 -2.3288 0.0000 C 0 0 1.3669 -3.2907 0.0000 C 0 0 1.6379 -4.4597 0.0000 C 0 0 0.0000 -2.9532 0.0000 C 0 0 -0.7088 -1.6031 0.0000 C 0 0 -2.2275 -1.3838 0.0000 O 0 0 -2.4638 0.0675 0.0000 C 0 0 -3.5457 0.5865 0.0000 O 0 0 -1.1813 0.7931 0.0000 C 0 0 -1.0555 1.9865 0.0000 C 0 0 0.0000 -0.2531 0.0000 C 0 0 1.3669 0.0675 0.0000 C 0 0 2.5144 -0.8438 0.0000 C 0 0 2.5750 0.3547 0.0000 C 0 0 3.8307 0.0000 0.0000 C 0 0 3.8338 1.4990 0.0000 O 0 0 5.1346 2.2475 0.0000 C 0 0 5.1371 3.4475 0.0000 C 0 0 5.1469 -0.8438 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 16 10 1 0 16 17 1 0 17 18 1 0 18 6 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 20 24 1 0 24 4 1 0 M END > CCOC1CC2C(C)CC3OC(=O)C(=C)C3CC2(C)C(OCC)O1 > 57074-49-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 338.4385 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > CCOO > 3031-74-1 > CCRIS > 1 > . > BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992 > 0 > 0 > 0 > 1 > 62.06784 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 5 1 0 11 12 2 0 12 2 1 0 M END > Cc1ccc2c(C)cccc2c1 > 575-43-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 156.22367 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > ON(=O)c1ccc(cc1)C(=O)C=Cc2ccccc2 > 1152-48-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 255.26862 > CV4 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 P 0 0 0.2606 0.1503 0.0000 O 0 0 0.2609 1.3502 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 6.2391 -0.6002 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 4 7 1 0 2 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > CC(OP(=O)(C)F)C(C)(C)C > 96-64-0 > CCRIS > 0 > SOMAN > GOLDMAN,M, KLEIN,AK, KAWAKAMI,TG AND ROSENBLATT,LS, TOXICITY STUDIESON AGENTS GB (SARIN (TYPES I AND II) AND GD (SOMAN), GOV. REP. ANNOUNCE. INDEX(U.S.) 88(10):9-80, 1988 > 0 > 0 > 0 > 0 > 182.1729 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.3518 3.1337 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1.3293 5.2425 0.0000 N 0 0 2.3730 5.8348 0.0000 C 0 0 0.2948 5.8505 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 12 1 0 2 18 1 0 18 19 1 0 18 20 1 0 M END > CC(CN1c2ccccc2Sc3ccccc13)N(C)C > NOCAS_M345 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 284.4191 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.5021 2.7314 0.0000 O 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 2 1 0 18 19 2 0 19 5 1 0 19 14 1 0 M END > Oc1ccc2c3ccccc3C(=O)c4cccc1c24 > 16306-16-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 246.2601 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.9693 -9.1552 0.0000 O 0 0 2.5958 -8.0148 0.0000 N 0 0 1.4214 -7.7684 0.0000 O 0 0 3.5978 -6.8975 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 11 2 0 19 14 1 0 8 20 2 0 20 4 1 0 M END > ON(=O)c1cccc(C=Nc2snc3ccccc23)c1 > 60991-01-7 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 285.32104 > CV3 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 20 8 1 0 5 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > CC(=O)ON(OCc1ccc(Oc2ccccc2)cc1)C(=O)c3ccccc3 > 139259-92-0 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 377.38996 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 3.6391 -0.6002 0.0000 F 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > FC(F)(F)C(F)(F)Cl > 76-15-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 154.46641 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.2918 -1.9628 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 10 1 0 15 16 1 0 6 17 2 0 17 2 1 0 M END > Cc1cnc2c(cc(C)c3c2nc(N)n3C)n1 > 97389-17-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26512 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 0.0000 2.2900 0.0000 O 0 0 0.0000 1.0900 0.0000 C 0 0 1.2400 0.1800 0.0000 C 0 0 0.7500 -1.2600 0.0000 C 0 0 1.8000 -2.4100 0.0000 C 0 0 3.3100 -2.0900 0.0000 C 0 0 3.7900 -0.6100 0.0000 C 0 0 5.3000 -0.2800 0.0000 C 0 0 5.7900 1.1400 0.0000 C 0 0 4.7400 2.2900 0.0000 C 0 0 3.2300 1.9800 0.0000 C 0 0 2.7500 0.5000 0.0000 C 0 0 -0.7500 -1.2600 0.0000 C 0 0 -1.8000 -2.4100 0.0000 C 0 0 -3.3100 -2.0900 0.0000 C 0 0 -3.7900 -0.6100 0.0000 C 0 0 -5.3000 -0.2800 0.0000 C 0 0 -5.7900 1.1400 0.0000 C 0 0 -4.7400 2.2900 0.0000 C 0 0 -3.2300 1.9800 0.0000 C 0 0 -2.7500 0.5000 0.0000 C 0 0 -1.2400 0.1800 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 4 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 2 1 0 22 13 1 0 M END > O=C1c2c(ccc3ccccc23)c4ccc5ccccc5c14 > 86854-01-5 > CCRIS > 0 > . > MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985 > 0 > -1 > 0 > 0 > 280.31938 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 N 0 0 1.3173 -3.7417 0.0000 C 0 0 1.3293 -5.2425 0.0000 C 0 0 2.6346 -5.9832 0.0000 C 0 0 2.6467 -7.4840 0.0000 N 0 0 3.9520 -8.2248 0.0000 C 0 0 3.9640 -9.7255 0.0000 C 0 0 5.0077 -10.3178 0.0000 Cl 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 24 3 1 0 24 7 1 0 M END > COc1cccc2c(NCCCNCCCl)c3ccccc3nc12 > 92279-99-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 343.85048 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 3.7791 3.6578 0.0000 C 0 0 3.8644 2.4608 0.0000 C 0 0 2.6200 1.6200 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 0.1001 0.4902 0.0000 C 0 0 -1.2700 2.1600 0.0000 C 0 0 -2.3695 2.6407 0.0000 C 0 0 -0.2587 2.8059 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -2.5400 0.2400 0.0000 O 0 0 -1.4200 -0.7900 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 1.8500 -4.9000 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.6800 -2.2700 0.0000 C 0 0 1.5700 -0.8500 0.0000 O 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 0.1600 -2.8900 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 3 1 0 22 23 2 0 20 24 1 0 24 14 1 0 24 17 1 0 M END > CC=C1CC(=C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23 > 480-81-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 333.37892 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 2.7896 -2.1497 0.0000 O 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 8 18 2 0 18 4 1 0 M END > ON(=O)c1ccc2c(OC(=O)c3ccccc23)c1 > 6638-64-8 > CCRIS > 1 > . > WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 243.21486 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -0.3098 -3.5289 0.0000 C 0 0 0.7255 -2.9221 0.0000 O 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 5.6440 -1.2674 0.0000 O 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 4 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 3 1 0 16 12 2 0 M END > COc1c2OC(=O)C=Cc2cc3ccoc13 > 298-81-7 > VITIC > 1 > METHOXSAL;METHOXSBG > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 216.18951 > TRAIN $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 12.9999 -1.2000 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 7.5431 2.8494 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 2 18 1 0 18 19 2 0 18 20 1 0 M END > NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O > 70-18-8 > CCRIS > 1 > . > GLATT,H, MUTAGENICITY SPECTRA IN SALMONELLA TYPHIMURIUM STRAINS OFGLUTATHIONE, L-CYSTEINE AND ACTIVE OXYGEN SPECIES, MUTAGENESIS 4(3):221-227,1989 > 0 > 0 > 0 > 0 > 307.32348 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Oc1c(Cl)ccc(Cl)c1Cl > 933-75-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 197.44642 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -7.2164 1.8616 0.0000 O 0 0 -8.2034 1.1790 0.0000 S 0 0 -9.2879 1.6929 0.0000 O 0 0 -8.3008 2.3751 0.0000 O 0 0 -8.0809 -0.3168 0.0000 O 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 9 1 0 22 23 2 0 23 6 1 0 21 24 1 0 24 11 1 0 24 25 2 0 25 14 1 0 25 18 1 0 M END > OS(=O)(=O)Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 > 63785-41-1 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > 1 > 0 > 1 > 348.37187 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.5642 -5.0103 0.0000 C 0 0 -5.3141 -3.7112 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5642 -5.0103 0.0000 C 0 0 5.3142 -3.7112 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 7 13 2 0 13 3 1 0 1 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 M END > C(Oc1cccc(OCC2CO2)c1)C3CO3 > NOCAS_M282 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 222.23716 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Sc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > 133-49-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 282.40214 > CV3 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 1.4400 1.9200 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1.4500 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 C 0 0 -3.3000 -0.8000 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -2.1100 1.2400 0.0000 N 0 0 -0.9200 0.5600 0.0000 C 0 0 0.2500 1.2400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 1 1 0 11 2 1 0 M END > O1C2C=Cc3cccnc3C12 > NOCAS_M19 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 145.15797 > CV1 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.9073 -5.2526 0.0000 C 0 0 -4.9457 -5.8540 0.0000 O 0 0 -3.9094 -4.0526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > CC(=O)Oc1ccccc1C(=O)Oc2ccccc2C(=O)O > 530-75-6 > EPA1 > 0 > ACSALSALI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 300.26288 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 O 0 0 2.5761 1.5169 0.0000 C 0 0 2.5770 2.7169 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 M END > CCOP(=O)(CC)OCC > 78-38-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 166.15526 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 5.1984 -2.7012 0.0000 C 0 0 6.2377 -2.1017 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > CC(C)(C)CC(C)(C)c1ccc(O)cc1 > 140-66-9 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 1 > 0 > 206.32388 > TRAIN $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 P 0 0 5.2024 -2.6932 0.0000 O 0 0 6.5256 -2.2578 0.0000 O 0 0 6.5267 -3.4578 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6060 -2.9986 0.0000 C 0 0 3.6472 -3.5953 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 M END > COP(=O)(OC)OC(=CBr)c1ccc(Cl)cc1Cl > 13104-21-7 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 375.96776 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Cc1cc(C)c(N)cc1C > 137-17-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 135.20622 > TRAIN $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -4.9360 1.3500 0.0000 Br 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 Br 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 2 1 0 19 8 2 0 M END > Nc1c(Br)cc(Br)c2C(=O)c3ccccc3C(=O)c12 > 81-49-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 381.01887 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 -10.8803 -0.5596 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 M END > CCCCCCCCC1CO1 > NOCAS_M500 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 156.2652 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.9414 -0.8890 0.0000 O 0 0 0.7500 -1.0323 0.0000 S 0 0 0.2457 -2.1212 0.0000 O 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 M END > O=S1(=O)CCCC1 > 126-33-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.17011 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 -2.3382 -5.8500 0.0000 O 0 0 0.0000 -6.0000 0.0000 C 0 0 0.0000 -7.2000 0.0000 O 0 0 1.2991 -5.2500 0.0000 C 0 0 2.5927 -4.5000 0.0000 O 0 0 1.2991 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 19 1 0 21 22 1 0 22 14 1 0 22 23 2 0 23 3 1 0 23 11 1 0 M END > CCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13 > 119613-62-6 > CCRIS > 1 > . > AMIN,S, HUIE,K, BALANIKAS,G AND HECHT,SS, SYNTHESIS AND MUTAGENICITYOF 5-ALKYL-SUBSTITUTED CHRYSENE-1,2-DIOL-3,4-EPOXIDES,CARCINOGENESIS 9(12):2305-2308, 1988 > 0 > 1 > 0 > 1 > 306.35511 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -7.5313 3.1589 0.0000 C 0 0 -6.4910 3.7571 0.0000 C 0 0 -6.4893 4.9571 0.0000 O 0 0 -5.1928 3.0040 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 10 1 0 21 22 2 0 22 6 1 0 22 23 1 0 M END > CC(=O)OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O > 94574-56-8 > CCRIS > 1 > . > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 1 > 312.27357 > CV5 $$$$ SciTegic02060916132D 36 40 0 0 0 0 999 V2000 -2.6173 7.2072 0.0000 C 0 0 -2.6114 6.0072 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -5.2086 5.9951 0.0000 C 0 0 -6.5051 5.2406 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 -5.1983 2.9951 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.9017 -3.7496 0.0000 C 0 0 -5.1983 -2.9951 0.0000 C 0 0 -6.4999 -3.7406 0.0000 C 0 0 -6.5051 -5.2406 0.0000 C 0 0 -5.2086 -5.9951 0.0000 C 0 0 -3.9070 -5.2496 0.0000 C 0 0 -2.6114 -6.0072 0.0000 C 0 0 -2.6173 -7.2072 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 1 0 13 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 26 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 10 1 0 36 23 2 0 M END > CCc1ccccc1Nc2ccc(Nc3ccccc3CC)c4C(=O)c5c(O)ccc(O)c5C(=O)c24 > 69657-89-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 478.53843 > CV5 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 1.9800 -3.5800 0.0000 O 0 0 2.5400 -2.1300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 4 1 0 15 10 1 0 M END > C1CCC2C(C1)C3OC3c4ccccc24 > 28352-32-1 > CCRIS > 0 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 1 > 200.27624 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 5.9009 -2.6212 0.0000 C 0 0 5.9025 -1.4212 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 3.3133 3.0922 0.0000 O 0 0 4.3558 3.6866 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 N 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 0.7316 -2.9221 0.0000 O 0 0 1.7765 -3.5123 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 8 1 0 18 19 2 0 19 3 1 0 M END > COc1cc(OC)c2nc3occc3c(OC)c2c1 > 522-19-0 > EPA1 > 1 > DR0007562 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 259.25732 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.7428 1.4191 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Cc1ccc2[nH]c3c(C)ccc(C)c3c2c1 > 18028-56-3 > CCRIS > 1 > . > ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III . METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997 > 0 > 0 > 0 > 0 > 209.28629 > CV1 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -5.1799 5.2703 0.0000 S 0 0 -6.2160 5.8759 0.0000 O 0 0 -5.1867 4.0704 0.0000 O 0 0 -6.2224 4.6760 0.0000 O 0 0 -2.5576 9.7561 0.0000 N 0 0 -3.5941 10.3608 0.0000 O 0 0 -1.5159 10.3517 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 5 1 0 11 12 2 0 12 2 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 18 25 1 0 25 26 2 0 25 27 1 0 7 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 M END > Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3S(=O)(=O)O)N(=O)O)S(=O)(=O)O > 6441-91-4 > CCRIS > 0 > . > KAUR,A, SANDHU,RS AND GROVER,IS, SCREENING OF AZO DYES FORMUTAGENICITY WITH AMES/SALMONELLA ASSAY, ENVIRON. MOL. MUTAGEN. 22(3):188-190,1993 > 0 > 1 > 0 > 0 > 470.43375 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 M END > CN=NO > 3058-37-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 60.05526 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 4.3482 -0.0817 0.0000 N 0 0 5.3989 0.4980 0.0000 O 0 0 4.3252 -1.2815 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 15 18 1 0 18 19 2 0 18 20 1 0 12 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1ccc2c3cccc(c3cc(c2c1)N(=O)O)N(=O)O > 159092-79-2 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26951 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 5 14 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc(Cc2ccc(N)cc2)cc1 > 101-77-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 198.26366 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > NCCCCCCN > 124-09-4 > VITIC > 0 > DIAMHEX16;DR9803838;DR9701212;DR9702486 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 116.20463 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.5075 1.7075 0.0000 O 0 0 -4.3418 1.9923 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 6 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > O=Cc1ccc2ccc3cccc4ccc1c2c34 > 3029-19-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 230.2607 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 S 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 M END > NC(=S)NCC=C > 109-57-9 > VITIC > 0 > ALLYLTHIO;ALLYLTHIE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 116.18472 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 -3.9839 -6.3120 0.0000 C 0 0 -5.0200 -5.7066 0.0000 C 0 0 -5.0260 -6.9066 0.0000 C 0 0 -6.0621 -6.3015 0.0000 O 0 0 -5.0117 -4.2058 0.0000 C 0 0 -3.7083 -3.4618 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 -4.9200 -1.2600 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -3.7000 0.8300 0.0000 C 0 0 -3.7021 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 0.0000 0.1300 0.0000 C 0 0 1.2100 0.8300 0.0000 C 0 0 1.2058 2.0300 0.0000 O 0 0 2.4400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 6.8400 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 2.4400 -1.2600 0.0000 C 0 0 1.2100 -1.9600 0.0000 C 0 0 0.0000 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 O 0 0 -2.4700 -1.2600 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 19 1 0 23 24 1 0 24 25 1 0 25 18 2 0 25 26 1 0 26 27 2 0 27 15 1 0 27 28 1 0 28 29 1 0 29 7 1 0 29 12 2 0 M END > CC(C)(O)CCc1ccc(O)c2C(=O)c3c(O)c4C5C=COC5Oc4cc3Oc12 > 55256-57-0 > CCRIS > 1 > . > KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986 > 0 > 1 > 0 > 1 > 396.38999 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > CN(C)c1ccc(C=CC(=O)c2ccccc2)cc1 > 1030-27-9 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 251.32298 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.4893 4.9571 0.0000 C 0 0 -6.4910 3.7571 0.0000 C 0 0 -5.1928 3.0040 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 9 1 0 20 21 2 0 21 5 1 0 21 22 1 0 M END > CCOCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O > 17526-17-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 298.29006 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5903 -4.5339 0.0000 N 0 0 1.2886 -5.2810 0.0000 C 0 0 1.2848 -6.4810 0.0000 C 0 0 0.2511 -4.6780 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 S 0 0 -2.5956 2.7031 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 2 0 19 11 1 0 M END > CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1 > NOCAS_M533 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 303.35744 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 1.4975 -3.0485 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -3.7316 2.3699 0.0000 O 0 0 -5.0306 0.3744 0.0000 C 0 0 -6.0764 0.9629 0.0000 O 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 2 3 19 20 1 0 20 13 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 11 1 0 M END > Cc1cc2c(O)cccc2c3cc4C(O)C(O)C=Cc4cc13 > 98601-02-6 > CCRIS > 1 > . > MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985 > 0 > 1 > 0 > 0 > 292.32853 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 C 0 0 4.8111 -4.6641 0.0000 N 0 0 6.0045 -4.7897 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CN1N(C(=O)C(=C1C)N=O)c2ccccc2 > 885-11-0 > EPA1 > 1 > NITROSOPH > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 217.22394 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 2.5972 1.5031 0.0000 C 0 0 3.6375 0.9049 0.0000 O 0 0 2.5951 3.0039 0.0000 N 0 0 3.8933 3.7570 0.0000 C 0 0 3.8933 5.2571 0.0000 C 0 0 5.1924 6.0071 0.0000 C 0 0 6.4914 5.2571 0.0000 C 0 0 6.4915 3.7571 0.0000 C 0 0 5.1925 3.0071 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 3 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CC1=C(SCCO1)C(=O)Nc2ccccc2 > 5234-68-4 > EPA1 > 0 > CARBOXIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 235.30211 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1c(N)cccc1N > 823-40-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 122.1677 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 5.2000 2.7000 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 4.1608 2.1002 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 1.3497 0.0000 O 0 0 6.5000 -0.4500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 2 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > CC(N)(CN=N=N)C(=O)O > 120042-13-9 > CCRIS > 1 > . > MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989 > 0 > 1 > 0 > 0 > 146.1478 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 4 1 0 15 16 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Cc1cc2c(C)c3ccccc3c(C)c2cc1C > 66552-77-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 234.33551 > CV2 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 O 0 0 -3.6410 -3.5995 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6098 3.0009 0.0000 O 0 0 3.6534 3.5933 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 11 1 0 19 20 1 0 20 21 1 0 21 8 1 0 21 22 2 0 22 3 1 0 M END > COc1cc(OC)c2C(=O)c3c(O)ccc(OC)c3Oc2c1 > 5557-27-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 302.27875 > CV4 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 2.2474 3.1070 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.3528 3.1185 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 1.0061 1.1862 0.0000 C 0 0 -5.4755 0.3563 0.0000 C 0 0 -5.4697 1.5563 0.0000 O 0 0 -5.2209 -2.4390 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 10 1 0 15 16 1 0 15 17 1 0 17 7 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 6 1 0 20 21 1 0 13 22 1 0 22 23 2 0 12 24 1 0 M END > CC1(O)CCC2C3CCC4CC(=C(CC4(C)C3CCC12C)C=O)O > 434-07-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 332.47697 > CV3 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -4.9449 5.8489 0.0000 O 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.9017 -3.7496 0.0000 C 0 0 -3.9048 -5.2504 0.0000 C 0 0 -4.9449 -5.8489 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 16 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 5 1 0 26 13 2 0 M END > OCCNc1ccc(NCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 3179-90-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 358.34531 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0246 0.0892 0.0000 O 0 0 -5.2274 -0.8077 0.0000 N 0 0 -5.6058 -1.9465 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 6 2 0 18 19 1 0 19 9 1 0 19 13 2 0 M END > ON(=O)c1cc2CCc3cccc4ccc(c1)c2c34 > 117929-14-3 > CCRIS > 1 > . > HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTI TUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988 > 0 > 1 > 0 > 0 > 251.27991 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 5.2000 -1.2000 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 M END > CN(COC(=O)C)N=O > 56856-83-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 132.11792 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 -0.4775 -3.7676 0.0000 N 0 0 -1.1797 -2.7945 0.0000 O 0 0 -0.9694 -4.8621 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 5 15 1 0 15 16 2 0 15 17 1 0 M END > COC(=O)C(=Cc1oc(cc1)N(=O)O)N(=O)O > 68162-37-8 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 246.17419 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > OC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)O > 13810-83-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 481.71507 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -2.5870 3.7544 0.0000 O 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -3.8739 7.5115 0.0000 C 0 0 -5.1711 8.2648 0.0000 C 0 0 -6.4720 7.5180 0.0000 C 0 0 -6.4757 6.0180 0.0000 C 0 0 -5.1785 5.2648 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > O=C(OCc1ccccc1)c2cccc3cccnc23 > 134959-55-0 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 263.29062 > CV4 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 5.3542 -7.9267 0.0000 C 0 0 4.9776 -6.7873 0.0000 N 0 0 3.5089 -6.4828 0.0000 C 0 0 3.0382 -5.0586 0.0000 C 0 0 4.0364 -3.9384 0.0000 N 0 0 5.5050 -4.2433 0.0000 C 0 0 5.9757 -5.6676 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 4.5403 -1.4244 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 1 0 24 16 1 0 24 25 2 0 25 12 1 0 25 26 1 0 26 8 1 0 26 27 2 0 M END > CN1CCN(CC1)C2=CC(=O)c3nc(C)c4c5ccccc5[nH]c4c3C2=O > 138580-48-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 360.4091 > CV3 $$$$ SciTegic02060916132D 7 8 0 0 0 0 999 V2000 -1.5349 0.5440 0.0000 O 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -2.8950 -0.2914 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 1 1 0 7 2 1 0 M END > O1C2C=CC=CC12 > NOCAS_M30 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 94.11124 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 7.5395 -1.3388 0.0000 O 0 0 6.4969 0.4591 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M END > NC(CC(=O)c1ccccc1N)C(=O)O > 2922-83-0 > CCRIS > 0 > KYNURENIN > HASHIZUME,T, SANTO,H, TSUJISAWA,H, KOSAKA,K, OZAWA,T, YAMASHITA,M ANDKINAE,N,MUTAGENIC ACTIVITIES OF TRYPTOPHAN METABOLITES BEFORE AND AFTER NITRITETREATMENT, FOOD CHEM. TOXICOL. 29(12):839-844, 1991 > 0 > 0 > 0 > 0 > 208.21388 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 S 0 0 -1.5548 -3.6021 0.0000 O 0 0 -1.5568 -2.4023 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8902 -5.2570 0.0000 C 0 0 -5.1877 -6.0097 0.0000 C 0 0 -6.4883 -5.2624 0.0000 C 0 0 -7.5263 -5.8645 0.0000 N 0 0 -6.4914 -3.7624 0.0000 C 0 0 -5.1939 -3.0097 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 7 19 2 0 19 2 1 0 M END > Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1 > 57-68-1 > VITIC > 0 > SULFADIMI;SULFDIMNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 278.33016 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -1.9263 0.8890 0.0000 C 0 0 -1.3605 2.3034 0.0000 C 0 0 -1.9802 3.6640 0.0000 C 0 0 -1.1180 4.9167 0.0000 C 0 0 0.3637 4.7955 0.0000 C 0 0 0.9968 3.3945 0.0000 C 0 0 0.1347 2.1822 0.0000 C 0 0 0.4715 0.7005 0.0000 C 0 0 1.7646 0.0000 0.0000 C 0 0 1.7646 -1.5491 0.0000 C 0 0 0.4715 -2.3034 0.0000 C 0 0 0.4715 -3.7987 0.0000 C 0 0 -0.8082 -4.5530 0.0000 C 0 0 -2.1014 -3.7987 0.0000 C 0 0 -3.3945 -4.5530 0.0000 C 0 0 -4.7012 -3.7987 0.0000 C 0 0 -4.7012 -2.3034 0.0000 C 0 0 -3.3945 -1.5356 0.0000 C 0 0 -2.1014 -2.3034 0.0000 C 0 0 -0.8082 -1.5356 0.0000 C 0 0 -0.8082 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 11 1 0 20 21 2 0 21 1 1 0 21 8 1 0 M END > C1c2ccccc2c3ccc4ccc5ccccc5c4c13 > 212-54-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Nc1ccc2ccccc2c1 > 91-59-8 > VITIC > 1 > NAPHTHABE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 143.18516 > TRAIN $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 M END > ONc1ccc2ccccc2c1 > 613-47-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 159.18456 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 2.6375 0.8603 0.0000 C 0 0 2.8853 2.0344 0.0000 Br 0 0 3.5307 0.0589 0.0000 Br 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 1 0 8 9 1 0 8 10 1 0 M END > ClC1=C(COC1=O)C(Br)Br > 199536-82-8 > CCRIS > 1 > . > LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENT S,CHEM. RES. TOXICOL.10(12):1427-1436, 1997 > 0 > 0 > 0 > 1 > 290.33711 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > COC(=O)c1ccc(O)cc1 > 99-76-3 > EPA1 > 0 > MEPARABEN;MEPARABNA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 152.14732 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CC(=O)N(O)c1ccc(C)cc1 > 27451-21-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 165.18913 > CV4 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CCCCNCCCC > 111-92-2 > VITIC > 0 > DIBUTYLAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 129.24315 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 M END > CCOC(=O)N(CCO)N=O > 62641-68-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 162.14389 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.1977 2.9828 0.0000 C 0 0 -6.2400 3.5774 0.0000 O 0 0 -5.1903 1.4820 0.0000 O 0 0 -6.4859 0.7245 0.0000 C 0 0 -6.4786 -0.7764 0.0000 C 0 0 -7.5145 -1.3821 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 9 24 2 0 24 25 1 0 25 26 2 0 26 7 1 0 26 27 1 0 M END > CCCOC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OCCC)ccc1N > 173450-36-7 > CCRIS > 0 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 0 > 370.44213 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Oc1ccc2ccccc2c1 > 135-19-3 > VITIC > 0 > NAPHTHOLB;NAPHTHBBI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 144.16992 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Brc1c(Br)c(Br)c(Br)c(Br)c1Br > 87-82-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 551.4882 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -7.7854 7.2110 0.0000 C 0 0 -7.7871 6.0110 0.0000 N 0 0 -8.8274 5.4128 0.0000 C 0 0 -6.4889 5.2579 0.0000 C 0 0 -6.4910 3.7571 0.0000 C 0 0 -5.1928 3.0040 0.0000 N 0 0 -5.1950 1.5032 0.0000 C 0 0 -6.2352 0.9050 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 22 1 0 22 12 1 0 22 23 2 0 23 9 1 0 M END > CN(C)CCNC(=O)c1ccc2c(N)c3ccccc3nc2c1 > 91549-71-2 > CCRIS > 0 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 1 > 0 > 1 > 308.37759 > CV4 $$$$ SciTegic02060916132D 27 27 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.3421 3.1476 0.0000 O 0 0 -1.3070 5.2502 0.0000 N 0 0 -2.6078 5.9988 0.0000 C 0 0 -2.6103 7.1988 0.0000 C 0 0 -3.6482 6.5968 0.0000 C 0 0 -3.6460 5.3969 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.2688 -5.8520 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 N 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9142 -9.4482 0.0000 C 0 0 -4.9521 -8.8462 0.0000 C 0 0 -4.9499 -7.6464 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 6 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CC(=O)c1cc(NC(=O)NC(C)(C)C)ccc1OCC(O)CNC(C)(C)C > 57471-01-9 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989 > 0 > 0 > 0 > 0 > 379.49371 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 4.0839 -0.6990 0.0000 C 0 0 3.7416 -1.6386 0.0000 N 0 0 4.5130 -2.5579 0.0000 C 0 0 2.2638 -1.8997 0.0000 C 0 0 2.7886 -0.4626 0.0000 N 0 0 3.7735 -0.2894 0.0000 C 0 0 2.1464 0.3040 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.7513 -3.3103 0.0000 C 0 0 2.7163 -4.4588 0.0000 C 0 0 2.2041 -5.8687 0.0000 C 0 0 0.7271 -6.1301 0.0000 C 0 0 -0.2378 -4.9816 0.0000 C 0 0 0.2743 -3.5717 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 4 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CN(C)C(N(C)C)(c1ccccc1)c2ccccc2 > 19111-89-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 254.36998 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 7.4488 -4.1126 0.0000 C 0 0 6.2556 -4.2405 0.0000 C 0 0 5.5083 -5.5411 0.0000 N 0 0 4.0404 -5.2322 0.0000 N 0 0 3.8995 -3.7516 0.0000 C 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6378 -0.9001 0.0000 O 0 0 3.6383 -2.0999 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.2496 -3.1278 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 5 17 1 0 17 2 1 0 M END > Cc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 > 144-82-1 > VITIC > 0 > SULFAMETI;SULFAMEOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 270.33129 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Oc1ccc2cccnc2c1 > 580-20-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 145.15797 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -3.6176 7.6540 0.0000 C 0 0 -2.5773 8.2522 0.0000 C 0 0 -2.5796 7.0522 0.0000 C 0 0 -1.2791 7.4991 0.0000 O 0 0 -1.2813 5.9982 0.0000 C 0 0 0.0151 5.2437 0.0000 C 0 0 0.0099 3.7437 0.0000 C 0 0 -1.2919 2.9980 0.0000 C 0 0 -2.5882 3.7528 0.0000 C 0 0 -2.5829 5.2528 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.5751 9.7530 0.0000 C 0 0 -3.6131 10.3552 0.0000 O 0 0 -1.5348 10.3512 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 2 21 1 0 21 22 2 0 21 23 1 0 M END > CC(C)(Oc1ccc(cc1)C2CCCc3ccccc23)C(=O)O > NOCAS_M467 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 310.38688 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 O 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 20.7998 -1.2000 0.0000 O 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 M END > CCCCC=CC=CC=CC=CC=COCC(O)CO > 91379-15-6 > CCRIS > 1 > . > PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES > 0 > 0 > 0 > 1 > 278.38654 > CV1 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -2.2146 3.5924 0.0000 O 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 17 12 1 0 17 18 2 0 18 5 1 0 18 9 1 0 M END > O=C1C(=O)c2cccc3ccc4cccc1c4c23 > 6217-22-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 232.23352 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 M END > CN(CC(=O)C)N=O > 55984-51-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 116.11851 > CV4 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 P 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 O 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 -1.2704 -2.2385 0.0000 O 0 0 0.0301 -2.9877 0.0000 C 0 0 1.3300 -2.2392 0.0000 C 0 0 2.6282 -2.9906 0.0000 C 0 0 2.6266 -4.4906 0.0000 C 0 0 1.3267 -5.2392 0.0000 C 0 0 0.0285 -4.4878 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 8 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 6 24 2 0 24 2 1 0 M END > Cc1cccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)c1 > 26444-49-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 340.30964 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8895 -6.4578 0.0000 N 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > N=N=NCCc1ccccc1 > 6926-44-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 149.19304 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.5392 3.1388 0.0000 O 0 0 -6.5058 4.9420 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > Nc1ccc(cc1)c2ccc(cc2)N(=O)O > 1211-40-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 216.23588 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 1 0 22 9 1 0 22 13 2 0 M END > CN(C)CCNC(=O)c1cccc2Oc3ccccc3Oc12 > 112022-10-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 298.33641 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9027 5.2517 0.0000 C 0 0 -5.2032 5.9990 0.0000 C 0 0 -6.5007 5.2464 0.0000 C 0 0 -6.4977 3.7464 0.0000 C 0 0 -5.1971 2.9990 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 > 144-83-2 > VITIC > 0 > SULFAPYCA;SULPYRIDI;SULFAPYAL;SULFAPYNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 249.28893 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 5 1 0 12 13 1 0 M END > OCCOc1cc(Cl)c(Cl)cc1Cl > 2122-77-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 241.49898 > CV3 $$$$ SciTegic02060916132D 3 3 0 0 0 0 999 V2000 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 1 1 0 M END > C1CO1 > 75-21-8 > VITIC > 1 > ETHYLENEO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 44.05256 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 M END > CN(Cc1ccc(Cl)cc1)N=O > 84174-22-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 184.62286 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 S 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1.2761 -0.7669 0.0000 O 0 0 1.2770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 M END > COP(=S)(OC)OC > 152-18-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 156.14052 > CV2 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 6.9299 9.1484 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 7.1941 6.2947 0.0000 C 0 0 7.1947 5.0947 0.0000 C 0 0 8.2332 6.8949 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 15 1 0 21 22 1 0 21 23 1 0 23 12 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 8 1 0 26 11 1 0 26 27 1 0 3 28 1 0 28 29 1 0 28 30 1 0 M END > CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C > 83-46-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 414.70669 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 C 0 0 -1.1470 -3.3397 0.0000 O 0 0 -3.1255 -2.0835 0.0000 N 0 0 -4.0102 -3.2959 0.0000 C 0 0 -5.5026 -3.1369 0.0000 C 0 0 -6.2099 -4.1062 0.0000 O 0 0 -5.9887 -2.0398 0.0000 O 0 0 -3.7364 -0.7126 0.0000 N 0 0 -4.9298 -0.5868 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 1 0 16 17 2 0 M END > CC(=O)N1CCCC1C(=O)N(CC(=O)O)N=O > 94740-40-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 243.21662 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -1.9001 -2.9460 0.0000 C 0 0 -1.6754 -1.7673 0.0000 C 0 0 0.0000 -1.3541 0.0000 C 0 0 0.3672 0.0000 0.0000 C 0 0 1.8653 0.1459 0.0000 C 0 0 2.5636 -0.8300 0.0000 O 0 0 -0.3213 1.2853 0.0000 C 0 0 -1.7902 1.5836 0.0000 C 0 0 -2.9378 0.5738 0.0000 C 0 0 -4.3608 0.9869 0.0000 C 0 0 -5.1640 -0.2295 0.0000 C 0 0 -5.7216 -1.2921 0.0000 C 0 0 -5.7715 0.8054 0.0000 C 0 0 -4.2919 -1.4230 0.0000 C 0 0 -2.8689 -0.9181 0.0000 C 0 0 0.5845 2.4849 0.0000 C 0 0 0.1175 3.5904 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 4 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 2 1 0 15 9 1 0 7 16 1 0 16 17 2 0 M END > CC1C=C(C=O)C(=CC2CC(C)(C)CC12)C=O > 50656-61-6 > CCRIS > 0 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 232.3181 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 0.7766 2.9348 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 2.1588 -3.6463 0.0000 N 0 0 1.4116 -4.5853 0.0000 O 0 0 3.3455 -3.8242 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 12 20 1 0 20 21 2 0 20 22 1 0 M END > Cc1cc2ccccc2c3cc(c4ccccc4c13)N(=O)O > 124390-37-0 > CCRIS > 1 > . > EL-BAYOUMY,K, SHIUE,GH, AMIN,S AND HECHT,SS, THE EFFECTS OF BAY-REGIONMETHYL SUBSTITUTION ON 6-NITROCHRYSENE MUTAGENICITY IN SALMONELLA TYPHIMURIUMAND TUMORIGENICITY IN NEWBORN MICE, CARCINOGENESIS (L ONDON) 10(9):1685-9,1989 > 0 > 1 > 0 > 0 > 289.32789 > CV1 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -3.1092 -4.6420 0.0000 C 0 0 -2.9315 -5.8288 0.0000 O 0 0 -1.5353 -6.3793 0.0000 C 0 0 -1.3110 -7.8625 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 10 1 0 23 18 1 0 7 24 2 0 24 3 1 0 M END > COc1cccc(CN2C3C2c4ccccc4c5ccccc35)c1 > 126370-98-7 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 313.39236 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > CC(C)(C)c1cccc(c1O)C(C)(C)C > 128-39-2 > VITIC > 0 > DR9901556 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 206.32387 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.9660 0.1648 0.0000 C 0 0 3.1510 -0.7161 0.0000 O 0 0 1.6852 -0.3846 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1.2707 -2.6386 0.0000 O 0 0 -2.5283 2.0123 0.0000 N 0 0 -3.6447 1.5723 0.0000 O 0 0 -2.3515 3.1992 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 3 1 0 9 10 2 0 6 11 1 0 11 12 2 0 11 13 1 0 M END > COC1=CC=C(C=CC1=O)N(=O)O > 14628-90-1 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 0 > 0 > 0 > 183.16136 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 5.0501 -0.8419 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CC1OC1c2ccccc2 > 23355-97-7 > CCRIS > 0 > . > KRAEMER,A, PUDIL,J, FRANK,H, OESCH,F AND GLATT,H, SOME SUBSTRATES ANDINHIBITORS OF CYTOSOLIC EPOXIDE HYDROLASE INDUCE SISTER-CHROMATID EXCHANGES INMAMMALIAN CELLS, BUT DO NOT INDUCE GENE MUTATIONS IN SALMONELLA TYPHIMURIUM ANDV79 CELLS, MUTAT. RES. 290(2):165-174, 1993 > 0 > 0 > 0 > 1 > 134.1751 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 3 1 0 11 7 2 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > C(Nc1ncnc2[nH]cnc12)c3ccccc3 > 1214-39-7 > CCRIS > 0 > DR9808141 > PAVLICA,M, PAPES,D, FRANEKIC,J AND NAGY,B, EFFECTS OF BENZYLADENINE ONPROKARYOTIC AND EUKARYOTIC CELLS, MUTAT. RES. 281(4):277-282, 1992 > 0 > 0 > 0 > 0 > 225.24924 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > CC(C)Cc1ccc(cc1)C(=O)C > 38861-78-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 176.25484 > CV4 $$$$ SciTegic02060916132D 36 39 0 0 0 0 999 V2000 0.8454 -13.0077 0.0000 C 0 0 2.0451 -12.9839 0.0000 C 0 0 2.7704 -11.6699 0.0000 N 0 0 1.9930 -10.3871 0.0000 C 0 0 2.7151 -9.0724 0.0000 C 0 0 4.2149 -9.0404 0.0000 N 0 0 4.9348 -7.7236 0.0000 C 0 0 6.1345 -7.6960 0.0000 O 0 0 4.1551 -6.4412 0.0000 N 0 0 4.8750 -5.1243 0.0000 C 0 0 4.0953 -3.8419 0.0000 C 0 0 2.8956 -3.8695 0.0000 O 0 0 4.8152 -2.5250 0.0000 N 0 0 4.0387 -1.2480 0.0000 C 0 0 4.4028 0.2427 0.0000 C 0 0 5.1654 1.5080 0.0000 S 0 0 4.1948 2.6347 0.0000 C 0 0 3.3050 3.4400 0.0000 C 0 0 5.3472 2.9693 0.0000 C 0 0 2.8254 2.0454 0.0000 C 0 0 2.9467 0.5893 0.0000 N 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 1.5357 2.8086 0.0000 C 0 0 0.4897 2.2203 0.0000 O 0 0 1.5488 4.0085 0.0000 O 0 0 6.3754 -5.0898 0.0000 C 0 0 7.0972 -3.7748 0.0000 C 0 0 8.5969 -3.7423 0.0000 C 0 0 9.3748 -5.0249 0.0000 C 0 0 8.6531 -6.3398 0.0000 C 0 0 7.1534 -6.3723 0.0000 C 0 0 4.9923 -10.3233 0.0000 C 0 0 6.1920 -10.2978 0.0000 O 0 0 4.2701 -11.6380 0.0000 C 0 0 4.8921 -12.6642 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 21 15 1 0 21 22 1 0 22 14 1 0 22 23 2 0 20 24 1 0 24 25 2 0 24 26 1 0 10 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 6 33 1 0 33 34 2 0 33 35 1 0 35 3 1 0 35 36 2 0 M END > CCN1CCN(C(=O)NC(C(=O)NC2C3SC(C)(C)C(N3C2=O)C(=O)O)c4ccccc4)C(=O)C1=O > 61477-96-1 > CCRIS > 0 > . > OHUCHIDA,A, TANIGUTI,A, KOUCHI,Y, MAEDA,Y, KASHIHARA,A AND OMAE,S,MUTAGENICITY TESTS OF TAZOBACTAM/PIPERACILLIN, TAZOBACTAM AND PIPERACILLIN, J.TOXICOL. SCI. 19(SUPPL. 2):263-280, 1994 > 1 > 0 > 0 > 0 > TRAIN > 517.55477 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -6.4972 0.7364 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 9 19 1 0 19 20 2 0 20 6 1 0 M END > CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1 > 98911-08-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 312.14804 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 N 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 8 1 0 6 15 2 0 15 2 1 0 M END > Nc1ccc2c(Cc3cc(N)ccc23)c1 > 525-64-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 196.24778 $$$$ SciTegic02060916132D 34 37 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -6.5050 5.2446 0.0000 C 0 0 -7.8065 5.9905 0.0000 C 0 0 -9.1031 5.2364 0.0000 C 0 0 -9.0983 3.7364 0.0000 C 0 0 -7.7969 2.9905 0.0000 C 0 0 -10.4052 5.9826 0.0000 C 0 0 -10.4124 7.4827 0.0000 C 0 0 -11.7150 8.2265 0.0000 C 0 0 -13.0105 7.4703 0.0000 C 0 0 -13.0033 5.9703 0.0000 C 0 0 -11.7007 5.2265 0.0000 C 0 0 -14.3153 8.2118 0.0000 N 0 0 -15.6104 7.4534 0.0000 C 0 0 -16.6537 8.0463 0.0000 C 0 0 -14.3282 9.7126 0.0000 C 0 0 -15.3721 10.3043 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 M END > CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(cc4)N(CC)CC > 53693-68-8 > CCRIS > 0 > . > WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985 > 0 > 1 > 0 > 0 > 448.64163 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CCC(=O)N(O)c1ccc(cc1)c2ccccc2 > 80115-73-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 241.2851 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.2308 3.6061 0.0000 C 0 0 -5.1928 3.0040 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 8 1 0 19 20 2 0 20 4 1 0 20 21 1 0 M END > COCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O > 79560-36-4 > CCRIS > 1 > . > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 1 > 284.26348 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 N 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 N 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Nc1cnc2ccc3ccccc3c2c1 > 36193-75-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 194.23189 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > CNc1ccc(O)cc1 > 55-55-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 123.15246 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 M END > CC=CC=CC=O > 142-83-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 96.12712 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 2 0 M END > O=C1C=Cc2ccccc2C1=O > 524-42-5 > EPA1 > 1 > NAPHQUI12 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 158.15344 > CV3 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -7.7943 2.9999 0.0000 C 0 0 -7.7943 1.4999 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -7.7942 -1.5001 0.0000 C 0 0 -7.7942 -3.0001 0.0000 C 0 0 -6.4952 -3.7500 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -5.1961 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 8 1 0 21 22 1 0 22 23 2 0 23 6 1 0 23 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C2OC2c3cc4c5ccccc5c6ccccc6c4cc3C1O > 132832-26-9 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 0 > 1 > 0 > 1 > 328.36064 > CV3 $$$$ SciTegic02060916132D 62 62 0 0 0 0 999 V2000 47.8376 -1.0107 0.0000 C 0 0 46.7968 -1.6079 0.0000 C 0 0 45.4986 -0.8548 0.0000 C 0 0 44.1968 -1.6017 0.0000 C 0 0 42.8986 -0.8486 0.0000 C 0 0 41.5968 -1.5955 0.0000 C 0 0 40.2986 -0.8425 0.0000 C 0 0 38.9969 -1.5894 0.0000 C 0 0 37.6987 -0.8363 0.0000 C 0 0 36.3969 -1.5832 0.0000 C 0 0 35.0987 -0.8301 0.0000 C 0 0 33.7969 -1.5770 0.0000 C 0 0 32.4987 -0.8240 0.0000 C 0 0 31.1970 -1.5709 0.0000 C 0 0 29.8987 -0.8178 0.0000 C 0 0 28.5970 -1.5647 0.0000 C 0 0 27.2988 -0.8116 0.0000 C 0 0 25.9970 -1.5586 0.0000 C 0 0 25.9942 -2.7585 0.0000 O 0 0 24.6988 -0.8055 0.0000 N 0 0 23.3970 -1.5524 0.0000 C 0 0 22.0988 -0.7993 0.0000 C 0 0 20.7971 -1.5462 0.0000 C 0 0 19.4989 -0.7931 0.0000 C 0 0 18.1971 -1.5401 0.0000 C 0 0 16.8989 -0.7870 0.0000 N 0 0 15.5971 -1.5339 0.0000 C 0 0 15.5943 -2.7339 0.0000 O 0 0 14.2989 -0.7808 0.0000 C 0 0 12.9971 -1.5277 0.0000 C 0 0 11.6989 -0.7747 0.0000 C 0 0 10.3972 -1.5216 0.0000 N 0 0 9.0990 -0.7685 0.0000 C 0 0 9.1018 0.4315 0.0000 O 0 0 7.7972 -1.5154 0.0000 C 0 0 7.7944 -2.7154 0.0000 C 0 0 6.4990 -0.7623 0.0000 N 0 0 5.1972 -1.5092 0.0000 C 0 0 5.1944 -2.7092 0.0000 O 0 0 3.8990 -0.7562 0.0000 C 0 0 3.9019 0.4438 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3064 -4.9494 0.0000 O 0 0 2.3421 -3.1476 0.0000 C 0 0 11.6994 0.7262 0.0000 C 0 0 10.6607 1.3272 0.0000 O 0 0 12.7390 1.3255 0.0000 N 0 0 18.1904 -3.0409 0.0000 C 0 0 17.1489 -3.6369 0.0000 O 0 0 19.2272 -3.6452 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 31 57 1 0 57 58 2 0 57 59 1 0 25 60 1 0 60 61 2 0 60 62 1 0 M END > CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC1C(O)C(CO)OC(O)C1NC(=O)C)C(=O)N)C(=O)O > NOCAS_M535 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 887.11182 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 4.6873 -4.3927 0.0000 S 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 S 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 2 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > S=C1SC=C(S1)c2ccccc2 > 2314-61-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 210.33894 > CV5 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 M END > c1ccccc1 > 71-43-2 > VITIC > 0 > BENZENE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 78.11184 > TRAIN $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0969 0.4636 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 M END > CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl > 4938-72-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 311.58882 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Oc1cc(Cl)cc(Cl)c1Cl > 933-78-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 197.44642 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 3.9040 0.4424 0.0000 C 0 0 3.8999 -0.7576 0.0000 N 0 0 5.1972 -1.5121 0.0000 N 0 0 6.2387 -0.9161 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1959 -3.0115 0.0000 N 0 0 6.2333 -3.6148 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 2.8509 -5.8560 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CN(N=O)N(C(=O)C(=NO)C(=O)C)c1ccccc1 > 105553-32-0 > CCRIS > 1 > . > OHTA,T, ASABE,Y AND TAKITANI,S, IDENTIFICATION OF MUTAGENICNITROSATION PRODUCTS OF ANTIPYRINE AND EVALUATION OF THEIR FORMATION UNDERSTOMACH CONDITIONS, CHEM. PHARM. BULL. 34(9):3866-3872, 1986 > 0 > 1 > 0 > 1 > 264.23738 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 S 0 0 -2.5956 2.7031 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 2 0 16 8 1 0 M END > COP(=S)(OC)Oc1ccc(SC)c(C)c1 > 55-38-9 > EPA2 > 0 > FENTHION > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 1 > 278.32806 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6103 -7.1988 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > Nc1ccccc1C(=O)OCC=C > 7493-63-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 177.19984 $$$$ SciTegic02060916132D 43 47 0 0 0 0 999 V2000 -7.8056 4.9531 0.0000 C 0 0 -7.8065 3.7531 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -7.5455 0.9002 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 O 0 0 3.8890 3.0026 0.0000 C 0 0 2.5873 3.7482 0.0000 O 0 0 2.5821 5.2482 0.0000 C 0 0 1.2783 5.9914 0.0000 C 0 0 -0.0178 5.2347 0.0000 O 0 0 -1.3217 5.9779 0.0000 C 0 0 -1.3270 7.4780 0.0000 O 0 0 -2.6286 8.2235 0.0000 C 0 0 -2.6328 9.4234 0.0000 C 0 0 -3.9250 7.4689 0.0000 C 0 0 -4.9663 8.0653 0.0000 O 0 0 -3.9198 5.9689 0.0000 C 0 0 -4.9569 5.3653 0.0000 O 0 0 -2.6182 5.2235 0.0000 C 0 0 -2.6140 4.0235 0.0000 O 0 0 3.8786 6.0026 0.0000 C 0 0 3.8744 7.2026 0.0000 O 0 0 5.1802 5.2571 0.0000 C 0 0 6.2174 5.8607 0.0000 O 0 0 5.1854 3.7571 0.0000 C 0 0 6.2267 3.1608 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 25 1 0 33 34 1 0 22 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 20 1 0 39 40 1 0 18 41 1 0 41 42 2 0 42 14 1 0 42 43 1 0 43 10 1 0 M END > COc1ccc(cc1O)C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2 > 520-26-3 > CCRIS > 0 > . > PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991 > 0 > 0 > 0 > 0 > 610.56056 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 M END > C=CC1CCC=CC1 > NOCAS_M392 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 108.18088 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > C1CCC2C(C1)C=Cc3ccccc23 > 16804-85-6 > CCRIS > 1 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 0 > 184.27684 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -4.9360 1.3500 0.0000 O 0 0 -3.8968 -0.7501 0.0000 N 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 3 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 2 1 0 19 12 1 0 M END > CN1C2=NC(=O)NC(=O)C2=Nc3cc(C)c(C)cc13 > 1088-56-8 > EPA1 > 1 > LUMIFLAVI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 256.25997 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6117 -0.9864 0.0000 N 0 0 3.1255 -2.0835 0.0000 C 0 0 3.8329 -3.0529 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 M END > NC(=O)CN1CC(O)CC1=O > NOCAS_M472 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 158.1552 > CV4 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > OC(=O)CCCC(=O)O > 110-94-1 > VITIC > 0 > GLUTARATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 132.11461 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 12 1 0 M END > COc1cc(CC=C)ccc1O > 97-53-0 > VITIC > 0 > EUGENOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 164.20107 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.0523 -3.3655 0.0000 Cl 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > Clc1cc2c3ccccc3ccc2c4ccccc14 > 95791-46-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.73294 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 M END > CCC(C)C=O > 96-17-3 > CCRIS > 0 > . > AESCHBACHER,HU, WOLLEB,U, LOLIGER,J, SPADONE,JC AND LIARDON,R,CONTRIBUTION OF COFFEE AROMA CONSTITUENTS TO THE MUTAGENICITY OF COFFEE, FOODCHEM. TOXICOL. 27(4):227-232, 1989 > 0 > 0 > 0 > 0 > 86.13229 > CV2 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 S 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 S 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 10.1391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > CCOP(=S)(OCC)SCSC(C)(C)C > 13071-79-9 > VITIC > 0 > TERBUFOS > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 288.4306 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 M END > Cc1ccc(cc1C)S(=O)(=O)O > 1300-72-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 186.2282 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 8 19 1 0 19 20 2 0 20 5 1 0 M END > CC(=O)Nc1ccc(C=CC(=O)c2ccccc2)cc1 > 102059-18-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 265.3065 > CV4 $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 5.4611 2.8514 0.0000 O 0 0 6.5000 2.2507 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.1985 -1.5008 0.0000 O 0 0 3.8985 -2.2508 0.0000 C 0 0 2.8597 -1.6502 0.0000 O 0 0 3.8971 -3.7516 0.0000 C 0 0 2.8577 -4.3513 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 5.1732 1.5119 0.0000 C 0 0 3.8747 0.7593 0.0000 O 0 0 2.5732 1.5066 0.0000 C 0 0 2.5708 2.7066 0.0000 O 0 0 1.2748 0.7539 0.0000 C 0 0 0.2341 1.3515 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 3 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 M END > OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C > 3524-68-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 298.28852 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Oc1ccccc1O > 120-80-9 > VITIC > 0 > ACC-10255;PYROCATEC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 110.11064 > TRAIN $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 2 9 1 0 9 10 2 0 9 11 1 0 M END > NC(CSCC=CCl)C(=O)O > 107817-59-4 > CCRIS > 0 > . > DEKANT,W, VAMVAKAS,S, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,BACTERIAL BETA-LYASE-MEDIATED CLEAVAGE AND MUTAGENICITY OF CYSTEINE CONJUGATESDERIVED FROM THE NEPHROCARCINOGENIC ALKENES TRICHLOROE THYLENE,TETRACHLOROETHYLENE AND HEXACHLOROBUTADIENE, CHEM.-BIOL. INTERACT. 60(1):31-45,1986 > 0 > 0 > 0 > 1 > 195.6671 > CV1 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -3.8644 -4.9407 0.0000 C 0 0 -4.9081 -4.3485 0.0000 C 0 0 -5.9426 -4.9566 0.0000 O 0 0 -4.9189 -2.8477 0.0000 O 0 0 -3.6300 -2.0900 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -5.5270 0.5841 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 8 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 5 1 0 24 25 2 0 25 7 1 0 25 19 1 0 M END > CC(=O)OC1Cc2c3ccc4ccccc4c3cc5ccc(C)c1c25 > NOCAS_M111 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 326.38781 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 Br 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > Brc1c2ccccc2cc3c1ccc4ccccc34 > 32795-84-9 > CCRIS > 1 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 1 > 307.18394 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 4 1 0 12 13 1 0 M END > ON(=O)c1cc(Cl)c(Cl)c(Cl)c1Cl > 879-39-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 262.90552 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5642 -5.0103 0.0000 C 0 0 5.3142 -3.7112 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 3 1 0 1 16 1 0 16 17 1 0 17 18 1 0 18 16 1 0 M END > C(Oc1ccc(Cc2ccccc2)cc1)C3CO3 > 5296-38-8 > CCRIS > 1 > . > ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988 > 0 > 1 > 0 > 1 > 240.29704 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 M END > O=NN1CCC=CC1 > 55556-92-8 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 112.12982 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CC(C)(C)c1cc(ccc1N=O)c2ccccc2 > 275795-16-9 > CCRIS > 1 > . > HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001 > 0 > 0 > 0 > 1 > 239.31228 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.8985 -2.2508 0.0000 N 0 0 -4.9381 -1.6515 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 0.0000 4.5017 0.0000 N 0 0 1.0388 5.1023 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 3 0 9 10 2 0 4 11 1 0 11 12 3 0 12 13 2 0 M END > Cc1cc(cc(c1)C#N=O)C#N=O > 26471-62-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 174.15614 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 5.1390 3.2119 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 6 19 1 0 19 2 1 0 19 20 1 0 M END > OC1C=Cc2c(ccc3cc4ccccc4cc23)C1O > 60967-89-7 > GENETOX > 1 > . > BIOCHEM BIOPHYS RES COMMUN 72:680-686,1976 > 1 > 1 > 0 > 0 > TRAIN > 262.30256 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 1.0556 3.5932 0.0000 Cl 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 Cl 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 17 12 1 0 M END > ClCc1c2ccccc2c(Cl)c3ccccc13 > 19996-03-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 261.1459 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 O 0 0 3.6351 -2.1026 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 2 0 12 14 1 0 M END > NC(CCCN(N=O)C(=O)N)C(=O)O > 42713-66-6 > GENETOX > 1 > . > MUTAT RES 48:131-138,1977 > 1 > 1 > 0 > 1 > TRAIN > 204.18388 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 M END > ON(C=O)c1cccc(Cl)c1 > 96018-75-6 > CCRIS > 0 > . > WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985 > 0 > 0 > 0 > 1 > 171.58104 > CV1 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 -0.4450 -8.2817 0.0000 C 0 0 1.0136 -8.2817 0.0000 C 0 0 1.7799 -7.0209 0.0000 C 0 0 1.0136 -5.6612 0.0000 C 0 0 2.4721 -5.2904 0.0000 O 0 0 3.7824 -4.5488 0.0000 C 0 0 4.8454 -3.5105 0.0000 C 0 0 5.5623 -2.2002 0.0000 O 0 0 5.9826 -0.7416 0.0000 C 0 0 5.9826 0.7416 0.0000 C 0 0 5.5623 2.2002 0.0000 O 0 0 4.8454 3.5105 0.0000 C 0 0 3.7824 4.5735 0.0000 C 0 0 2.4721 5.3151 0.0000 O 0 0 1.0136 5.6612 0.0000 C 0 0 1.7799 6.9962 0.0000 C 0 0 1.0136 8.2817 0.0000 C 0 0 -0.4450 8.2817 0.0000 C 0 0 -1.2114 6.9962 0.0000 C 0 0 -0.4450 5.6612 0.0000 C 0 0 -1.9036 5.3151 0.0000 O 0 0 -3.2138 4.5735 0.0000 C 0 0 -4.2768 3.5105 0.0000 C 0 0 -4.9937 2.2002 0.0000 O 0 0 -5.4140 0.7416 0.0000 C 0 0 -5.4140 -0.7416 0.0000 C 0 0 -4.9937 -2.2002 0.0000 O 0 0 -4.2768 -3.5105 0.0000 C 0 0 -3.2138 -4.5488 0.0000 C 0 0 -1.9036 -5.2904 0.0000 O 0 0 -0.4450 -5.6612 0.0000 C 0 0 -1.2114 -7.0209 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 4 1 0 31 32 1 0 32 1 1 0 M END > C1CCC2OCCOCCOCCOC3CCCCC3OCCOCCOCCOC2C1 > 17455-23-1 > CCRIS > 0 > DICY24CR8 > ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989 > 0 > 0 > 0 > 0 > 460.60135 > CV5 $$$$ SciTegic02060916132D 24 23 0 0 0 0 999 V2000 5.4611 2.8514 0.0000 C 0 0 6.5000 2.2507 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.1985 -1.5008 0.0000 O 0 0 3.8985 -2.2508 0.0000 C 0 0 2.8597 -1.6502 0.0000 O 0 0 3.8971 -3.7516 0.0000 C 0 0 2.8577 -4.3513 0.0000 C 0 0 4.9360 -4.3523 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 5.1732 1.5119 0.0000 C 0 0 3.8747 0.7593 0.0000 O 0 0 2.5732 1.5066 0.0000 C 0 0 2.5708 2.7066 0.0000 O 0 0 1.2748 0.7539 0.0000 C 0 0 0.2341 1.3515 0.0000 C 0 0 1.2772 -0.4460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 3 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C > 3290-92-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 338.39543 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1929 -3.0062 0.0000 N 0 0 5.1932 -1.8062 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 5 16 1 0 16 17 2 0 M END > CCCCN(CC(O)c1ccc(O)cc1)N=O > 78658-61-4 > CCRIS > 0 > . > KIKUGAWA,K, KATO,T AND TAKEDA,Y, FORMATION OF A HIGHLY MUTAGENIC DIAZOCOMPOUND FROM THE BAMETHAN-NITRITE REACTION, MUTAT. RES. 177(1):35-43,1987 > 0 > 1 > 0 > 1 > 238.28291 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -10.1370 3.1480 0.0000 C 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.1327 5.8492 0.0000 O 0 0 -8.0544 5.8453 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 M END > CNc1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C > 53499-68-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 282.34031 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.6729 -8.5142 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 2 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > CCNC(=O)C=Cc1oc(cc1)N(=O)O > 6755-16-4 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 212.20257 > CV5 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6103 -7.1988 0.0000 C 0 0 -3.6460 -5.3970 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C > 84-69-5 > VITIC > 0 > DIIBUPHTH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 278.34348 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9984 2.7775 0.0000 C 0 0 -4.9998 1.5775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 N 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 8 1 0 16 17 1 0 17 6 1 0 17 18 2 0 18 3 1 0 M END > COc1ccc2[nH]c3c(C)cc(N)c(C)c3c2c1 > 129117-54-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 240.30033 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2cccc(C)c2 > 55-80-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 239.31558 > CV2 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 O 0 0 -2.3421 -3.1476 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 8 16 1 0 16 17 2 0 16 18 1 0 M END > CC(=O)OCc1cc(ccc1OC(=O)C)C(=O)C > 24085-06-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 250.24726 > CV1 $$$$ SciTegic02060916132D 27 27 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 5.1959 -3.0115 0.0000 C 0 0 6.2333 -3.6148 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 -4.9336 3.1588 0.0000 O 0 0 -3.8912 5.2578 0.0000 C 0 0 -5.1894 6.0109 0.0000 N 0 0 -5.1873 7.5117 0.0000 C 0 0 -6.2253 8.1138 0.0000 C 0 0 -5.1850 8.7117 0.0000 C 0 0 -4.1470 8.1099 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 12 23 1 0 23 24 2 0 24 9 1 0 23 25 1 0 25 26 2 0 25 27 1 0 M END > CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C > 57470-78-7 > CCRIS > 0 > CELIPROLO;CELIPRHCL > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > 0 > 0 > 0 > 379.49371 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Nc1c2CCCCc2nc3ccccc13 > 1684-40-8 > VITIC > 1 > TACRINE;TACRINHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 198.26366 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > CN1=CC=CC(=C1)C(=O)O > 535-83-1 > EPA1 > 0 > TRIGONELL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 139.15186 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > ON(=O)c1ccccc1c2ccccc2 > 86-00-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 201.22124 > CV5 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 3.9240 5.3499 0.0000 C 0 0 2.7550 5.0786 0.0000 C 0 0 1.9359 5.9555 0.0000 O 0 0 2.3184 3.6427 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 4.5995 3.2535 0.0000 C 0 0 5.6356 3.8590 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 12 1 0 18 19 1 0 19 9 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 5 1 0 22 8 1 0 22 23 1 0 5 24 1 0 24 25 3 0 M END > CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C#C > NOCAS_M334 > EPA1 > 0 > NORETHIAC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 340.45592 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 1.3751 3.8801 0.0000 C 0 0 2.3406 5.0280 0.0000 C 0 0 2.0517 6.1927 0.0000 O 0 0 3.7308 4.4644 0.0000 C 0 0 5.0039 5.2543 0.0000 C 0 0 6.0620 4.6881 0.0000 O 0 0 3.6243 2.9682 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 11 1 0 10 19 1 0 19 6 1 0 19 20 2 0 20 2 1 0 M END > Nc1nc(O)c2nc(O)n(C3CC(O)C(CO)O3)c2n1 > 88847-89-6 > CCRIS > 0 > . > ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998 > 0 > 0 > 0 > 0 > 283.24072 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2805 4.1981 0.0000 N 0 0 -1.2876 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > N#Cc1cccc2cccnc12 > 35509-27-4 > CCRIS > 1 > . > SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997 > 1 > 1 > 0 > 1 > TRAIN > 154.16804 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -10.3875 -1.5257 0.0000 N 0 0 -10.3817 -2.7257 0.0000 O 0 0 -11.4299 -0.9311 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 7 21 1 0 21 22 2 0 22 4 1 0 M END > ON(=O)c1ccc(C=CC(=O)c2ccc(cc2)N(=O)O)cc1 > 25870-67-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 302.28206 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 4.9391 1.3502 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > ClC(Cl)C(=O)C(Cl)(Cl)Cl > 1768-31-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 230.30444 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 2.6031 -1.5008 0.0000 N 0 0 3.6432 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 4 10 1 0 10 11 2 0 M END > NC(=O)N(CCC(=O)O)N=O > 108278-71-3 > CCRIS > 1 > . > JANZOWSKI,C, JACOB,D, HENN,I, ZANKL,H, POOL-ZOBEL,BL, WIESSLER,M ANDEISENBRAND,G,MECHANISM OF ACTION OF THE URINARY BLADDER CARCINOGENN-NITROSOBUTYL-3-CARBOXYPROPYLAMINE, IARC SCI. PUBL. 105(RELEVANCE HUM. CANCERN-NITROSO COMPD., TOB. MYCOTOXINS):332-338, 1991 > 0 > 1 > 0 > 1 > 161.11607 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > COc1ccc(CO)cc1 > 105-13-5 > EPA1 > 0 > ANISEALCO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 138.1638 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 1.5741 -4.6167 0.0000 O 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 7 1 0 20 21 2 0 21 22 1 0 22 5 1 0 22 23 2 0 23 2 1 0 M END > Oc1ccc2cc3c4ccccc4c5ccccc5c3cc2c1 > 39147-43-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 294.34596 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > Brc1ccc(cc1)C(=O)C=Cc2ccccc2 > 2403-27-2 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 287.15124 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > ON(=O)c1ccc(S)cc1 > 1849-36-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 157.19028 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0983 3.7436 0.0000 C 0 0 -10.1375 4.3435 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 3 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Nc1ccc(C=Cc2ccc(cc2)C#N)cc1 > 108618-29-7 > CCRIS > 1 > . > YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1 994 > 0 > 0 > 0 > 1 > 220.26918 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M END > COc1ccc(cc1N)N(=O)O > 99-59-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 170.1659 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 1.0536 2.0744 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -1.2999 2.2084 0.0000 C 0 0 -2.3394 1.6089 0.0000 O 0 0 -1.2998 3.4084 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 2 1 0 9 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > OC1CC(O)(CC(O)C1O)C(=O)O > 77-95-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 192.16658 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > OC(=O)C(=C)Br > 10443-65-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 150.95871 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 4.1650 0.0225 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 3.1442 2.1642 0.0000 C 0 0 1.8375 2.9400 0.0000 C 0 0 1.8375 4.1400 0.0000 O 0 0 0.5308 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 -2.0621 2.1642 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -2.0621 0.6533 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -0.7554 -4.5938 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 1.8375 -1.5721 0.0000 C 0 0 1.8375 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 0 22 6 1 0 22 13 2 0 M END > CN1CC(O)c2cc3OCOc3c4c5ccccc5CC1c24 > 24191-98-8 > CCRIS > 1 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 1 > 0 > 0 > 295.33247 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 N 0 0 1.3070 5.2502 0.0000 C 0 0 2.6060 6.0003 0.0000 C 0 0 2.6060 7.5003 0.0000 C 0 0 1.3070 8.2503 0.0000 C 0 0 0.0079 7.5003 0.0000 N 0 0 0.0079 6.0003 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 4 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Cc1cc(N=Nc2cccnc2)c(N)cc1N > 59405-51-5 > CCRIS > 1 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 1 > 1 > 0 > 1 > TRAIN > 227.26511 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5903 -4.5339 0.0000 O 0 0 1.2886 -5.2810 0.0000 C 0 0 1.2838 -6.7818 0.0000 C 0 0 -0.0178 -7.5289 0.0000 C 0 0 -0.0216 -8.7289 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 6 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CCCCOP(=O)(OCCCC)Oc1ccccc1 > 2528-36-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 286.30378 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 M END > CC(C)CCO > 123-51-3 > VITIC > 0 > ISOPENTOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 88.14818 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > Nc1ccc(cc1)N=Nc2ccccc2 > 60-09-3 > VITIC > 1 > DR9604339 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 197.23584 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 5.0995 4.5362 0.0000 O 0 0 4.0591 5.1342 0.0000 C 0 0 4.0572 6.3342 0.0000 O 0 0 2.7611 4.3808 0.0000 C 0 0 2.7635 2.8800 0.0000 S 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 6 1 0 22 23 2 0 23 9 1 0 23 18 1 0 M END > OC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24 > 69658-13-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 320.36178 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 11 2 1 0 M END > Nc1nc(N)c2[nH]cnc2n1 > 1904-98-9 > EPA1 > 0 > DIAMIPU26 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 150.14133 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 0.0000 -4.2008 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 3 0 M END > ON(=O)c1ccccc1C#N > 612-24-8 > CCRIS > 0 > . > SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986 > 0 > 0 > 0 > 0 > 150.13474 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 O 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4965 5.2441 0.0000 C 0 0 -5.4564 5.8426 0.0000 O 0 0 -7.5347 5.8458 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 17 19 1 0 19 20 2 0 19 21 1 0 M END > OC(=O)c1ccc(cc1)N=Nc2ccc(O)c(c2)C(=O)O > 64896-26-0 > EPA1 > 0 > SALICYLAZ > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 286.23959 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > OC(=O)C=Cc1ccccc1N(=O)O > 612-41-9 > CCRIS > 0 > . > EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991 > 0 > 0 > 0 > 0 > 195.17206 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > Nc1ccc(c2ccccc12)S(=O)(=O)O > 130-13-2 > CCRIS > 0 > NAPHTHION > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 0 > 223.24836 > CV3 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -7.3692 2.7948 0.0000 C 0 0 -6.3350 2.1860 0.0000 C 0 0 -5.0285 2.9246 0.0000 O 0 0 -3.7352 2.1632 0.0000 C 0 0 -3.7457 0.9633 0.0000 O 0 0 -2.4286 2.9018 0.0000 O 0 0 -1.1353 2.1404 0.0000 C 0 0 0.1706 2.8762 0.0000 C 0 0 0.1706 4.4361 0.0000 C 0 0 1.4868 5.1674 0.0000 C 0 0 0.7556 4.0949 0.0000 C 0 0 2.2668 3.1930 0.0000 C 0 0 1.4868 2.1449 0.0000 N 0 0 2.7787 2.8762 0.0000 C 0 0 2.7787 4.4361 0.0000 C 0 0 4.0810 5.1905 0.0000 C 0 0 5.1216 4.5928 0.0000 C 0 0 -1.1514 0.6396 0.0000 C 0 0 -2.4694 -0.1019 0.0000 C 0 0 -2.4780 -1.5991 0.0000 C 0 0 -1.1677 -2.3553 0.0000 N 0 0 0.1330 -1.6142 0.0000 C 0 0 1.4251 -2.3703 0.0000 C 0 0 2.7258 -1.6291 0.0000 C 0 0 2.7345 -0.1319 0.0000 C 0 0 4.0370 0.6138 0.0000 O 0 0 4.0422 1.8137 0.0000 C 0 0 1.4424 0.6242 0.0000 C 0 0 0.1416 -0.1169 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 1 0 16 17 2 0 7 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 29 18 1 0 29 22 1 0 M END > CCOC(=O)OC(C1CC2CCN1CC2C=C)c3ccnc4ccc(OC)cc34 > 83-75-0 > CCRIS > 0 > . > SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984 > 0 > 0 > 0 > 0 > 396.47942 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 10.8877 -4.0079 0.0000 C 0 0 9.6938 -4.1290 0.0000 C 0 0 8.8153 -2.9121 0.0000 O 0 0 7.3221 -3.0635 0.0000 P 0 0 6.8304 -4.1581 0.0000 O 0 0 8.2155 -4.3055 0.0000 O 0 0 7.5994 -5.6741 0.0000 C 0 0 8.3001 -6.6483 0.0000 C 0 0 6.4437 -1.8466 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 O 0 0 4.2010 -3.2956 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CCOP(=O)(OCC)Oc1cc(on1)c2ccccc2 > 32306-29-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 297.2436 > CV1 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc(C)cc1 > 131229-61-3 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 265.30496 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 M END > CC=C(Cl)C=O > 53175-28-3 > CCRIS > 1 > . > EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994 > 1 > 1 > 0 > 1 > TRAIN > 104.5349 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 7.8024 -2.6887 0.0000 O 0 0 7.8003 -1.4887 0.0000 C 0 0 8.8387 -0.8872 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 16 17 1 0 M END > OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1Cl > 112368-25-9 > CCRIS > 0 > . > RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987 > 0 > 0 > 0 > 1 > 296.53442 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > CC(=O)CC(=O)CCC(=O)O > 51568-18-4 > EPA1 > 0 > SUCCINACE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 158.15189 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Cl 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 4 1 0 M END > ClC(Cl)C1=C(Cl)C(=O)OC1 > 122551-89-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 201.43512 > CV5 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 M END > CC(=C)C(=O)OCCCCOC(=O)C(=C)C > 2082-81-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 226.26892 > CV5 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.8969 0.4545 0.0000 O 0 0 5.2216 0.0237 0.0000 O 0 0 5.2178 1.5245 0.0000 C 0 0 6.2551 2.1278 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 M END > CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl > 5598-15-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 334.5207 > CV1 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 C 0 0 -9.0927 -0.7802 0.0000 C 0 0 -10.1280 -1.3871 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 16 22 1 0 22 23 2 3 23 13 1 0 12 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CCN(CC)c1ccc(cc1)C(=C2C=CC(=N(CC)CC)C=C2)c3ccccc3 > 633-03-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 386.57226 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > NCCNCCN > 111-40-0 > VITIC > 0 > DIETTRIEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 103.16611 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8993 3.7504 0.0000 N 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -1.3022 5.2521 0.0000 C 0 0 -0.2633 5.8527 0.0000 Cl 0 0 -1.3012 3.7521 0.0000 C 0 0 -0.2616 3.1527 0.0000 O 0 0 -2.6024 7.2012 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 12 1 0 18 19 2 0 15 20 1 0 M END > COc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl > 155164-59-3 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 335.16321 > CV1 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -2.6046 7.1986 0.0000 N 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 3 15 9 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 M END > Nc1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(N)cc3 > 569-61-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 287.35838 > CV3 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 2 0 9 1 1 0 M END > c1ccc2[nH]nnc2c1 > 95-14-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 119.124 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -5.9662 3.1317 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -4.9364 4.9369 0.0000 O 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 14 6 1 0 M END > CC(=O)C=Cc1ccc2OCOc2c1 > 3160-37-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 190.1953 > CV2 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 N 0 0 1.8954 -4.8324 0.0000 N 0 0 1.4057 -5.9280 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 C 0 0 2.6375 0.8603 0.0000 N 0 0 3.5307 0.0589 0.0000 C 0 0 2.9474 2.3287 0.0000 C 0 0 2.0542 3.1301 0.0000 O 0 0 4.3738 2.7955 0.0000 O 0 0 4.6837 4.2640 0.0000 C 0 0 5.8242 4.6372 0.0000 C 0 0 3.7905 5.0653 0.0000 C 0 0 4.9309 5.4382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 8 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > CN(N=O)C(=O)c1c(ncn1C)N(C)C(=O)OC(C)(C)C > 145439-00-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 297.31035 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.8126 4.5928 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc2ccc3cc4ccccc4cc3c2c1 > 2498-76-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 242.31445 > TRAIN $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > Fc1ccc(cc1)C(=O)C=Cc2ccccc2 > 399-10-0 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 226.24564 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -5.5270 0.5841 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -1.7190 -3.8963 0.0000 O 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 2 1 0 21 22 2 0 22 5 1 0 22 17 1 0 M END > Cc1ccc2cc3c(ccc4ccccc34)c5C(O)Cc1c25 > 3342-98-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 284.35113 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2691 -3.2191 0.0000 O 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 11 2 0 23 24 1 0 24 25 2 0 25 8 1 0 25 26 1 0 26 3 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 M END > CCC1(O)CC(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2C1C(=O)OC > NOCAS_M271 > EPA1 > 1 > AKLAVINON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 412.38939 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 10 12 2 0 12 2 1 0 12 13 1 0 M END > Clc1c(Cl)c(Cl)c(C=C)c(Cl)c1Cl > 14992-81-5 > CCRIS > 0 > . > TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985 > 0 > 0 > 0 > 0 > 276.37442 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > OCCc1ccccc1 > 60-12-8 > VITIC > 0 > PHENYLETH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 122.1644 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > CCC=O > 123-38-6 > VITIC > 0 > PROPALDEH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 58.07913 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -9.1390 3.5065 0.0000 O 0 0 -8.1101 4.1241 0.0000 C 0 0 -6.7980 3.3955 0.0000 O 0 0 -6.7720 1.8949 0.0000 C 0 0 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -2.8950 -0.2914 0.0000 C 0 0 -1.5349 0.5440 0.0000 O 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 -8.1361 5.6247 0.0000 C 0 0 -9.4227 6.3175 0.0000 C 0 0 -9.4673 7.7966 0.0000 C 0 0 -8.2105 8.5777 0.0000 C 0 0 -6.8315 9.3814 0.0000 O 0 0 -6.8921 7.8706 0.0000 C 0 0 -6.8476 6.3916 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 5 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 17 18 1 0 18 12 1 0 M END > O=C(OCC1CCC2OC2C1)C3CCC4OC4C3 > 2386-87-0 > CCRIS > 1 > . > SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002 > 0 > 0 > 0 > 1 > 252.3062 > CV5 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 7.3555 0.6740 0.0000 O 0 0 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 6.1967 -1.7841 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 12 21 1 0 21 22 2 0 22 5 1 0 22 9 1 0 6 23 1 0 23 2 1 0 23 24 1 0 M END > OC1C=Cc2c(ccc3cc4c(ccc5ccccc45)cc23)C1O > 105453-64-3 > CCRIS > 1 > . > PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 199 0 > 1 > 1 > 0 > 1 > TRAIN > 312.36124 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 M END > CN(C)(C)CCCl > 999-81-5 > EPA2 > 0 > CHLORMEQU;CLCHOLINE > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 123.62436 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3064 -4.9494 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 M END > CNc1ccccc1C(=O)OC > 85-91-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 165.18914 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > CCOc1cccc(c1)N(=O)O > 621-52-3 > CCRIS > 0 > . > SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986 > 0 > 1 > 0 > 0 > 169.17784 > CV2 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -7.5474 3.6002 0.0000 C 0 0 -6.5078 3.0010 0.0000 N 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 F 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 1.2995 2.9981 0.0000 C 0 0 2.6003 3.7467 0.0000 C 0 0 2.6028 4.9467 0.0000 F 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 F 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 17 21 1 0 21 12 1 0 21 22 2 0 22 8 1 0 22 23 1 0 15 24 1 0 24 25 2 0 24 26 1 0 M END > CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN(CCF)c3c2F)C(=O)O > 79660-72-3 > EPA1 > 1 > RO-236240 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 369.33832 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > CC(O)COC(=O)C(=C)C > 25703-79-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 144.16838 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 5.0356 1.5781 0.0000 N 0 0 5.0337 2.7781 0.0000 O 0 0 2.4732 1.5389 0.0000 N 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 2 0 16 6 1 0 16 9 1 0 M END > Cc1cccn2c1nc3ccc(NO)nc23 > 73341-53-4 > CCRIS > 1 > . > WATANABE,M, ISHIDATE,M.,JR. AND NOHMI,T, SENSITIVE METHOD FOR THEDETECTION OF MUTAGENIC NITROARENES AND AROMATIC AMINES: NEW DERIVATIVES OFSALMONELLA TYPHIMURIUM TESTER STRAINS POSSESSING ELEVATED O-A CETYLTRANSFERASELEVELS, MUTAT. RES. 234(5):337-348, 1990 > 0 > 1 > 0 > 1 > 214.2233 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 O 0 0 1.0432 3.5994 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 M END > COc1cc(OC)c(C=O)cc1OC > 4460-86-0 > VITIC > 0 > ASARYLALD > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 196.19988 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.0306 6.4828 0.0000 C 0 0 -1.5306 6.4739 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 6 1 0 M END > COc1nsc2c(OCC3CO3)cccc12 > 148193-36-6 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 1 > 237.27494 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -4.9497 0.8990 0.0000 N 0 0 -3.9106 1.4992 0.0000 S 0 0 -3.9112 2.6992 0.0000 O 0 0 -4.9500 2.0989 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 S 0 0 0.2433 2.0726 0.0000 O 0 0 2.3495 2.0727 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 2 0 12 14 2 0 8 15 1 0 15 16 2 0 16 5 1 0 16 17 1 0 M END > NS(=O)(=O)c1cc2c(NCNS2(=O)=O)cc1Cl > 58-93-5 > VITIC > 0 > HYDROCLID > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 297.73911 > CV1 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 5.7590 2.9313 0.0000 O 0 0 5.2600 1.8400 0.0000 C 0 0 6.1600 0.5700 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0150 2.6683 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 11 20 2 0 20 21 1 0 21 8 1 0 21 22 2 0 22 5 1 0 22 23 1 0 23 2 1 0 23 24 1 0 M END > OC1C=Cc2ccc3cc4c(ccc5ccccc45)cc3c2C1O > 105453-63-2 > CCRIS > 1 > . > PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 199 0 > 0 > 1 > 0 > 1 > 312.36124 > CV5 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 S 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 2 2 0 M END > Cc1ccsc1 > 616-44-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 98.16614 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 M END > CN(C)C#N > 1467-79-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 70.09314 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 10 1 0 17 18 2 0 M END > CCCCCCNC(=O)N1C=C(F)C(=O)NC1=O > 61422-45-5 > EPA1 > 0 > CARMOFUR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 257.26144 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -2.7750 -6.0990 0.0000 C 0 0 -2.7786 -4.8990 0.0000 O 0 0 -1.4816 -4.1440 0.0000 C 0 0 -0.4404 -4.7405 0.0000 O 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 5.0106 -0.3530 0.0000 O 0 0 6.0472 0.2515 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 2 0 11 12 1 0 12 13 2 0 13 5 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 12 1 0 23 16 1 0 M END > COC(=O)c1cc2OCOc2c3c1ccc4c(OC)cccc34 > 35142-06-4 > EPA1 > 1 > MEARISTOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 310.30075 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 4 1 0 10 11 2 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > CCOC1=CC(=O)C(=CC1=O)NC(=O)C > 24260-08-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 209.19864 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 3.6391 -0.6002 0.0000 Br 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > BrC(Br)C(Br)(Br)Br > 75-95-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 424.54934 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CNC(=O)Nc1ccccc1 > 1007-36-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 150.1778 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 M END > Cc1cc(C)c(N)c(C)c1N > 3102-70-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 150.22086 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 C 0 0 -1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 9 14 2 0 14 4 1 0 M END > CCNc1nc(O)nc(NC(C)C)n1 > 2163-68-0 > CCRIS > 0 > . > BUTLER,MA AND HOAGLAND,RE, GENOTOXICITY ASSESSMENT OF ATRAZINE ANDSOME MAJOR METABOLITES IN THE AMES TEST, BULL. ENVIRON. CONTAM. TOXICOL.43(6):797-804, 1989 > 0 > 0 > 0 > 0 > 197.23759 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(O)CCl > NOCAS_M147 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 94.54008 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -4.0376 2.5780 0.0000 N 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 14 17 2 0 17 6 1 0 17 10 1 0 M END > Nc1ccc2c3cccc4cccc(c2c1)c34 > 5869-25-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 217.26524 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > OCCN(=O)O > 625-48-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 93.08188 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -3.6375 0.9049 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 15 16 1 0 15 17 2 0 17 3 1 0 M END > COc1ccc(C(=O)c2ccccc2)c(O)c1 > 131-57-7 > CCRIS > 0 > OXYBENZON > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987 > 0 > 1 > 0 > 0 > 228.24328 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > OC(=O)c1ccccc1C(=O)O > 88-99-3 > VITIC > 0 > PHTHALATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 166.13084 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -3.5849 8.1344 0.0000 C 0 0 -2.5508 7.5255 0.0000 N 0 0 -1.5067 8.1169 0.0000 C 0 0 -2.5627 6.0247 0.0000 C 0 0 -1.2694 5.2632 0.0000 C 0 0 -1.2813 3.7624 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 F 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 16 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M END > CN(C)CCCNc1c2ccccc2nc3c(F)ccc(c13)N(=O)O > 116374-66-4 > CCRIS > 1 > . > FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND P LASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989 > 0 > 1 > 0 > 0 > 344.38334 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -0.1363 3.9856 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 1 0 17 12 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3cc4C=CCCc4c5ccc1c2c35 > 132929-89-6 > CCRIS > 1 > . > FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990 > 0 > 1 > 0 > 0 > 301.3386 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.9683 -0.7358 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9060 -2.5538 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 S 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 2 1 0 16 11 2 0 M END > CC1(C)Cc2ncccc2c3nc(N)sc13 > 153260-28-7 > CCRIS > 1 > . > JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. M ED. CHEM. 28(7-8):547-553, 1993 > 0 > 1 > 0 > 1 > 231.31671 > CV5 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 M END > CCCCC(CC)COC(=O)C=C > NOCAS_M377 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 184.2753 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 6.3955 -3.7649 0.0000 O 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 10 2 0 18 13 1 0 M END > Oc1ccccc1C=Nc2snc3ccccc23 > 60877-90-9 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 254.307 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -6.0400 -0.7593 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 12 1 0 10 18 2 0 18 6 1 0 M END > CC(=O)N(O)c1ccc2c(Cc3ccccc23)c1 > 53-95-2 > VITIC > 1 > HOFLUACAN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 239.26922 > TRAIN $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 2 0 14 2 1 0 M END > Oc1cccc(Nc2ccccc2)c1 > 101-18-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 185.22184 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 7.7999 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CCN(CC)C(=S)SCC(=C)Cl > 95-06-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 223.78646 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -2.1321 -5.3933 0.0000 O 0 0 -1.3206 -4.5093 0.0000 C 0 0 0.1436 -4.8351 0.0000 C 0 0 0.5034 -5.9799 0.0000 Br 0 0 1.1579 -3.7301 0.0000 C 0 0 0.7080 -2.2991 0.0000 C 0 0 -0.7562 -1.9732 0.0000 C 0 0 -1.7705 -3.0783 0.0000 C 0 0 -2.9418 -2.8176 0.0000 Br 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 S 0 0 0.8955 2.0810 0.0000 O 0 0 2.8908 1.4370 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1750 -1.4834 0.0000 C 0 0 3.6670 -2.9004 0.0000 C 0 0 5.1402 -3.1828 0.0000 C 0 0 5.5339 -4.3164 0.0000 Br 0 0 6.1214 -2.0481 0.0000 C 0 0 7.2999 -2.2740 0.0000 O 0 0 5.6293 -0.6311 0.0000 C 0 0 6.4142 0.2766 0.0000 Br 0 0 4.1561 -0.3488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 10 1 0 20 15 1 0 10 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 2 0 29 21 1 0 M END > Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3ccccc23)c4cc(Br)c(O)c(Br)c4 > 115-39-9 > EPA1 > 0 > BROMPHENB > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 669.9607 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 3.6432 -2.0994 0.0000 C 0 0 2.6031 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 3 0 M END > CCN(N=O)C#N > 38434-77-4 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 99.09129 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 M END > CC(C)(C)OCO > 762-75-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 104.14758 > CV3 $$$$ SciTegic02060916132D 23 22 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.3608 -0.6002 0.0000 C 0 0 10.3999 -1.2000 0.0000 Br 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Br 0 0 5.1760 1.5169 0.0000 O 0 0 5.1773 3.0177 0.0000 C 0 0 3.8786 3.7700 0.0000 C 0 0 3.8771 2.5700 0.0000 C 0 0 2.8387 3.1712 0.0000 Br 0 0 3.8798 5.2708 0.0000 C 0 0 2.8415 5.8723 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 8 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 M END > CC(Br)(CBr)COP(=O)(OCC(C)(Br)CBr)OCC(C)(Br)CBr > 111712-46-0 > CCRIS > 0 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 1 > 0 > 1 > 739.6905 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.4673 -1.7027 0.0000 C 0 0 0.2230 -0.7211 0.0000 O 0 0 1.7200 -0.8600 0.0000 C 0 0 3.2000 -1.3400 0.0000 C 0 0 4.5400 -2.1100 0.0000 N 0 0 3.2300 -2.8600 0.0000 C 0 0 1.7500 -3.3000 0.0000 C 0 0 0.8200 -2.1500 0.0000 N 0 0 -0.6100 -1.6800 0.0000 C 0 0 -0.6100 -0.1500 0.0000 C 0 0 0.8200 0.3500 0.0000 C 0 0 1.2574 1.7827 0.0000 C 0 0 0.2341 2.8806 0.0000 O 0 0 0.6724 4.3160 0.0000 C 0 0 -0.1458 5.1939 0.0000 O 0 0 1.8416 4.5860 0.0000 N 0 0 -1.9300 0.6400 0.0000 C 0 0 -1.9268 1.8400 0.0000 O 0 0 -3.3000 -0.1700 0.0000 C 0 0 -3.2900 -1.7200 0.0000 C 0 0 -4.3196 -2.3364 0.0000 C 0 0 -1.9300 -2.4600 0.0000 C 0 0 -1.9088 -3.6598 0.0000 O 0 0 -4.3442 0.4212 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 1 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 3 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 10 17 1 0 17 18 2 0 17 19 1 0 19 20 2 3 20 21 1 0 20 22 1 0 22 9 1 0 22 23 2 0 19 24 1 0 M END > COC12C3NC3CN1C4=C(C2COC(=O)N)C(=O)C(=C(C)C4=O)N > 50-07-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 334.32722 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > CCCCCCCC(=O)O > 124-07-2 > VITIC > 0 > CAPRYLATE;SNOCTANOA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 144.21143 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -5.0705 0.3857 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 12 1 0 18 19 2 0 19 5 1 0 19 9 1 0 M END > Cn1ccc2c1ccc3ccc4ccc(O)cc4c23 > 98033-21-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 247.29122 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.7079 -6.1905 0.0000 C 0 0 0.3129 -5.5595 0.0000 C 0 0 1.3695 -6.1284 0.0000 O 0 0 0.2673 -4.0594 0.0000 O 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -1.0744 2.3697 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 6 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 15 1 0 24 19 1 0 M END > CC(=O)OCc1c2ccccc2c(C)c3c1ccc4ccccc34 > 2517-98-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 314.37711 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1cccc(O)c1N(=O)O > 14703-71-0 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985 > 0 > 0 > 0 > 0 > 156.13932 > CV3 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 N 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 N 0 0 1.9900 0.3700 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > c1cnc2c(c1)ccc3c2ccc4cccnc34 > 218-34-8 > CCRIS > 1 > . > YAMADA,K HAKURA,A KATO,TA, MIZUTANI,T AND SAEKI,KI,NITROGEN-SUBSTITUTION EFFECTS ON THE MUTAGENICITY AND CYTOCHROME P450ISOFORM-SELECTIVITY OF CHRYSENE ANALOGS, MUTAT. RES. 586(1):87-95,2005 > 0 > 0 > 0 > 1 > 230.264 > CV1 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 0.6012 -18.0281 0.0000 N 0 0 0.2197 -16.8903 0.0000 C 0 0 1.2129 -15.7663 0.0000 N 0 0 0.7360 -14.3441 0.0000 C 0 0 1.5303 -13.4446 0.0000 O 0 0 -0.7294 -14.0478 0.0000 N 0 0 -1.7273 -15.1701 0.0000 C 0 0 -1.2504 -16.5922 0.0000 C 0 0 -1.3122 -12.6649 0.0000 C 0 0 -0.5363 -11.3811 0.0000 O 0 0 -1.5225 -10.2678 0.0000 C 0 0 -1.1781 -8.8070 0.0000 C 0 0 0.2589 -8.3740 0.0000 O 0 0 0.6032 -6.9132 0.0000 P 0 0 -0.2709 -6.0910 0.0000 O 0 0 -0.5459 -7.2589 0.0000 O 0 0 2.0402 -6.4801 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 3.6393 -2.9446 0.0000 O 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 -2.8998 -10.8291 0.0000 C 0 0 -3.9231 -10.2023 0.0000 O 0 0 -2.7729 -12.3237 0.0000 C 0 0 -3.6806 -13.1086 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 18 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 26 1 0 35 29 1 0 11 36 1 0 36 37 1 0 36 38 1 0 38 9 1 0 38 39 1 0 M END > NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)OC3C(CO)OC(C3O)n4cnc5c(N)ncnc45)C(O)C2O > 8003-03-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 572.42256 > CV1 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -5.3500 -0.4500 0.0000 C 0 0 -4.7600 -2.0200 0.0000 C 0 0 -3.1100 -2.3100 0.0000 C 0 0 -2.0200 -1.0200 0.0000 C 0 0 -2.6100 0.5500 0.0000 C 0 0 -4.2800 0.8100 0.0000 C 0 0 -1.2400 1.4800 0.0000 C 0 0 -0.9900 2.9400 0.0000 C 0 0 0.3600 3.4500 0.0000 C 0 0 1.4900 2.5000 0.0000 C 0 0 1.2500 1.0500 0.0000 C 0 0 2.3700 0.1300 0.0000 C 0 0 3.7600 0.6200 0.0000 C 0 0 4.8800 -0.2800 0.0000 C 0 0 4.6300 -1.7400 0.0000 C 0 0 3.2500 -2.2500 0.0000 C 0 0 2.1200 -1.3000 0.0000 C 0 0 0.7400 -1.8100 0.0000 C 0 0 -0.3600 -0.8700 0.0000 C 0 0 -0.1300 0.5600 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 4 1 0 19 20 2 0 20 7 1 0 20 11 1 0 M END > c1ccc2c(c1)c3cccc4c5ccccc5cc2c34 > 205-99-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 252.30928 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 O 0 0 -3.8990 -0.7455 0.0000 C 0 0 -5.2003 -1.4932 0.0000 C 0 0 -5.2024 -2.6932 0.0000 O 0 0 -6.4990 -0.7410 0.0000 C 0 0 -7.8003 -1.4887 0.0000 N 0 0 -9.0990 -0.7365 0.0000 C 0 0 -10.1394 -1.3343 0.0000 C 0 0 -10.1371 -0.1345 0.0000 C 0 0 -9.0969 0.4635 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 6 17 2 0 17 2 1 0 17 18 1 0 M END > Cc1cccc(OCC(O)CNC(C)(C)C)c1C > NOCAS_M312 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 251.36449 > CV2 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 -4.9784 -2.4104 0.0000 C 0 0 -3.9383 -3.0090 0.0000 C 0 0 -3.9370 -4.2090 0.0000 O 0 0 -2.6399 -2.2563 0.0000 O 0 0 -2.6400 -0.7600 0.0000 C 0 0 -4.0500 -0.1100 0.0000 C 0 0 -4.0500 1.3400 0.0000 C 0 0 -5.3296 2.1607 0.0000 C 0 0 -5.2752 3.3595 0.0000 O 0 0 -2.8800 2.2500 0.0000 C 0 0 -1.4900 1.4800 0.0000 C 0 0 -0.2400 2.3400 0.0000 N 0 0 0.7300 3.4100 0.0000 C 0 0 1.7500 2.8000 0.0000 C 0 0 2.5000 1.0900 0.0000 C 0 0 3.5000 2.8000 0.0000 N 0 0 4.7632 3.6019 0.0000 C 0 0 4.7138 4.8009 0.0000 O 0 0 5.8264 3.0455 0.0000 C 0 0 1.0700 0.0200 0.0000 C 0 0 2.2928 -0.8325 0.0000 O 0 0 2.1567 -2.3271 0.0000 C 0 0 3.1368 -3.0195 0.0000 O 0 0 1.0672 -2.8301 0.0000 C 0 0 1.0700 1.5900 0.0000 O 0 0 -0.2400 -0.6600 0.0000 C 0 0 -0.2376 -2.1587 0.0000 C 0 0 -1.5358 -2.9117 0.0000 O 0 0 -1.5338 -4.4125 0.0000 C 0 0 -2.5718 -5.0146 0.0000 O 0 0 -0.4936 -5.0108 0.0000 N 0 0 -1.4900 0.0900 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 12 1 0 20 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 26 32 1 0 32 5 1 0 32 11 2 0 M END > CC(=O)Oc1cc(C=O)cc2N3CC4C(N4C(=O)C)C(OC(=O)C)(O3)C(COC(=O)N)c12 > 113202-60-1 > CCRIS > 1 > FR-66973 > HIRAI,O, MIYAMAE,Y, HATTORI,Y, TAKASHIMA,M, MIYAMOTO,A, ZAIZEN,K ANDMINE,Y, MICROBIAL MUTAGENICITY AND IN VITRO CHROMOSOME ABERRATION INDUCTION BYFK973, A NEW ANTITUMOR AGENT, MUTAT. RES. 324(1-2):43- 50, 1994 > 0 > 0 > 0 > 1 > 447.39543 > CV3 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 N 0 0 -5.1961 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 2 1 0 16 17 1 0 M END > OC1C2OC2c3ccc4ncccc4c3C1O > 119239-65-5 > CCRIS > 0 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 1 > 229.23134 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 C 0 0 -2.6024 2.6977 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 10 12 1 0 M END > CN(C)c1ccc(cc1)N(C)C > 100-22-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 164.24743 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 0.8681 -6.0706 0.0000 C 0 0 1.6641 -5.1725 0.0000 C 0 0 1.1900 -3.7485 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 5.9752 -5.7969 0.0000 Cl 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 10 2 0 18 13 1 0 M END > CCCN(C(=O)CCCl)c1snc2ccccc12 > 68268-20-2 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 282.789 > CV1 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0058 3.0010 0.0000 N 0 0 -1.2905 3.7573 0.0000 C 0 0 -2.3323 3.1617 0.0000 C 0 0 -1.2846 5.2581 0.0000 C 0 0 -2.5809 6.0145 0.0000 C 0 0 -2.5750 7.5153 0.0000 C 0 0 -3.8713 8.2716 0.0000 N 0 0 -3.8655 9.7724 0.0000 C 0 0 -5.1618 10.5288 0.0000 C 0 0 -5.1571 11.7287 0.0000 Cl 0 0 -5.1758 7.5294 0.0000 C 0 0 -6.4713 8.2872 0.0000 C 0 0 -7.5143 7.6937 0.0000 Cl 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 8 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 22 26 1 0 26 27 1 0 27 28 1 0 15 29 1 0 29 6 1 0 29 30 2 0 30 3 1 0 M END > COc1ccc2nc3cc(Cl)ccc3c(NC(C)CCCN(CCCl)CCCl)c2c1 > 4213-45-0 > CCRIS > 1 > MEPACRMUS > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 1 > 1 > 0 > 1 > TRAIN > 468.84691 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6394 0.8543 0.0000 N 0 0 -3.5300 0.0501 0.0000 O 0 0 -2.8910 2.0276 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > Nc1ncc(s1)N(=O)O > 121-66-4 > EPA2 > 1 > AMNITROTH > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 147.1557 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 4.7058 1.3058 0.0000 O 0 0 3.6912 1.9466 0.0000 N 0 0 3.7392 3.1456 0.0000 O 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 4 1 0 20 22 1 0 22 6 2 0 22 23 1 0 23 9 1 0 23 17 2 0 M END > ON(=O)c1cc2CCc3cc4CCCCc4c5CCc(c1)c2c35 > 141511-28-6 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 0 > 0 > 0 > 307.38624 > CV5 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 M END > CCCCCCCCCCCCCCCCCCN > 124-30-1 > VITIC > 0 > STEARYLAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 269.50896 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 4 13 1 0 13 14 2 0 13 15 1 0 M END > Nc1cc(cc(c1O)S(=O)(=O)O)N(=O)O > 96-67-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 236.20252 > CV3 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -1.7932 -4.5652 0.0000 C 0 0 -0.2933 -4.5461 0.0000 O 0 0 -1.0583 -3.3486 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > C1OC1c2c3ccccc3cc4c2ccc5ccccc45 > 61695-72-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 270.32456 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -7.8049 2.6864 0.0000 O 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -10.1291 -1.3717 0.0000 O 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -5.4526 -1.3556 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 5 19 1 0 19 20 2 0 20 2 1 0 M END > Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1 > 60-82-2 > EPA1 > 0 > PHLORETIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 274.26865 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > CCCCCCC=O > 111-71-7 > VITIC > 0 > ENANTALDE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 114.18546 $$$$ SciTegic02060916132D 46 53 0 0 0 0 999 V2000 -2.3230 5.4315 0.0000 C 0 0 -1.2789 6.0229 0.0000 O 0 0 0.0151 5.2626 0.0000 C 0 0 0.0007 3.7627 0.0000 C 0 0 1.2919 3.0006 0.0000 C 0 0 2.5986 3.7376 0.0000 C 0 0 2.6131 5.2375 0.0000 C 0 0 3.9215 5.9727 0.0000 O 0 0 4.9541 5.3612 0.0000 C 0 0 1.3213 6.0000 0.0000 C 0 0 1.3329 7.2000 0.0000 O 0 0 1.2953 1.4998 0.0000 C 0 0 2.6043 0.7226 0.0000 C 0 0 2.6043 -0.7090 0.0000 C 0 0 4.0359 -1.2135 0.0000 C 0 0 4.9222 0.0000 0.0000 O 0 0 4.0359 1.2135 0.0000 C 0 0 4.3961 2.3582 0.0000 O 0 0 1.2953 -1.4862 0.0000 C 0 0 1.2857 -2.9865 0.0000 O 0 0 -0.0183 -3.7293 0.0000 C 0 0 -1.3250 -2.9693 0.0000 O 0 0 -2.6281 -3.7064 0.0000 C 0 0 -3.9178 -2.9463 0.0000 C 0 0 -5.2208 -3.6834 0.0000 O 0 0 -5.2341 -5.1806 0.0000 C 0 0 -3.9444 -5.9408 0.0000 O 0 0 -2.6414 -5.2037 0.0000 C 0 0 -1.3516 -5.9638 0.0000 C 0 0 -1.3659 -7.1637 0.0000 O 0 0 -0.0304 -5.2268 0.0000 C 0 0 1.0020 -5.8387 0.0000 O 0 0 -6.5404 -5.9194 0.0000 C 0 0 -6.6938 -7.3987 0.0000 C 0 0 -8.1642 -7.6952 0.0000 C 0 0 -8.9006 -6.3884 0.0000 C 0 0 -7.8853 -5.2842 0.0000 S 0 0 0.0000 -0.7090 0.0000 C 0 0 -1.2953 -1.4862 0.0000 C 0 0 -2.6043 -0.7090 0.0000 C 0 0 -4.0359 -1.2135 0.0000 O 0 0 -4.9222 0.0000 0.0000 C 0 0 -4.0359 1.2135 0.0000 O 0 0 -2.6043 0.7226 0.0000 C 0 0 -1.2953 1.4998 0.0000 C 0 0 0.0000 0.7226 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 5 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 2 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 23 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 21 1 0 31 32 1 0 26 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 33 1 0 19 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 40 2 0 44 45 1 0 45 46 2 0 46 12 1 0 46 38 1 0 M END > COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(OC5C(O)C4O)c6cccs6)c7cc8OCOc8cc27 > NOCAS_M6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 656.65368 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 1.3000 -0.4500 0.0000 Cl 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > ClC(Cl)(Cl)Br > 75-62-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 198.2737 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 Cl 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 14 3 1 0 9 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 M END > CCC1NC(=O)c2cc(c(Cl)cc2N1)S(=O)(=O)N > NOCAS_M508 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 289.73857 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 2 1 0 13 6 1 0 M END > Cc1cccc2nc(O)c(O)nc12 > 61875-33-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 176.17201 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -1.5627 3.6028 0.0000 O 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 4 1 0 17 8 1 0 M END > ON(=O)c1cccc2nc3ccccc3nc12 > 2876-24-6 > CCRIS > 1 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 0 > 227.21876 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -3.8990 -0.7525 0.0000 C 0 0 -3.9046 0.7483 0.0000 N 0 0 -4.9456 1.3451 0.0000 O 0 0 -2.8674 1.3518 0.0000 O 0 0 -6.4946 -3.7544 0.0000 N 0 0 -7.5340 -3.1545 0.0000 O 0 0 -6.4948 -4.9544 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 M END > ON(=O)c1cccc(c1)c2ccc(cc2N(=O)O)N(=O)O > 102873-32-5 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 1 > 0 > 0 > 295.24811 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 M END > CN(Cc1ccc(Br)cc1)N=O > 98736-50-6 > CCRIS > 1 > . > SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986 > 0 > 1 > 0 > 1 > 229.07386 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 5 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 M END > CNc1cc(Oc2ccc(N)cc2)ncn1 > 630125-99-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 216.23917 > CV5 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.7993 2.9876 0.0000 C 0 0 -8.8407 3.5838 0.0000 O 0 0 -7.7953 1.7876 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 14 19 1 0 19 20 2 0 20 11 1 0 M END > CC(=O)Nc1ccc(cc1)c2ccc(NC(=O)C)cc2 > 613-35-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 268.31044 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccccc2)cc1 > 6312-87-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 227.25852 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 5.0356 1.5781 0.0000 N 0 0 5.0337 2.7781 0.0000 O 0 0 6.0760 0.9801 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 12 17 1 0 17 18 2 0 17 19 1 0 M END > ON(=O)c1ccc2[nH]c3ccc(cc3c2c1)N(=O)O > 3244-54-0 > CCRIS > 1 > . > HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993 > 0 > 1 > 0 > 0 > 261.23343 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 3.8926 -1.4990 0.0000 C 0 0 5.1929 -0.7510 0.0000 C 0 0 6.4908 -1.5029 0.0000 C 0 0 6.4885 -3.0029 0.0000 C 0 0 7.5268 -3.6045 0.0000 O 0 0 5.1883 -3.7510 0.0000 C 0 0 3.8904 -2.9990 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 7 1 0 13 14 2 0 14 3 1 0 14 15 1 0 9 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 M END > COc1c(O)cc2OC(=CC(=O)c2c1O)c3ccc(O)cc3 > 1447-88-7 > EPA1 > 0 > HISPIDULI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 300.26288 > CV1 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 O 0 0 -9.0758 -3.7796 0.0000 C 0 0 -9.0700 -4.9795 0.0000 O 0 0 -10.1182 -3.1850 0.0000 C 0 0 -9.0927 -0.7802 0.0000 C 0 0 -10.1280 -1.3871 0.0000 O 0 0 -9.1011 0.4198 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 8 24 1 0 24 25 2 0 25 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(cc2)N(OC(=O)C)C(=O)C)cc1 > 172374-60-6 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 0 > 0 > 1 > 342.34591 > CV5 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.5393 0.1503 0.0000 O 0 0 19.4998 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > CCCCCCCCCCCCCCCC(=O)O > 57-10-3 > CCRIS > 0 > DICARBIDP;DP-1031;MGPALMITA;PALMITATE > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 256.42408 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 2 0 14 5 1 0 M END > CC(=O)Nc1ccc(CC(=O)O)cc1 > 18699-02-0 > EPA1 > 0 > MS-932 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 193.19924 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 M END > COc1ccccc1O > 90-05-1 > VITIC > 0 > GUAIACOL;GUAIACMET > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 124.13722 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 1.4975 -3.0485 0.0000 O 0 0 2.8078 -1.0295 0.0000 C 0 0 3.8574 -1.6113 0.0000 O 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 21 1 0 21 5 1 0 21 22 2 0 22 2 1 0 M END > Cc1ccc2c(C)c3C(O)C(O)c4ccccc4c3nc2c1 > 160543-23-7 > CCRIS > 0 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 291.34377 > CV3 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 6.3711 -2.8886 0.0000 C 0 0 6.0065 -1.7453 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 2 0 18 19 1 0 19 20 1 0 20 7 1 0 20 12 2 0 8 21 1 0 21 3 1 0 21 22 2 0 M END > COC1=CC(=O)c2c(nc(C)c3c4CCCCc4[nH]c23)C1=O > 113698-18-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 296.32054 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.5669 3.5669 0.0000 O 0 0 2.7184 2.7184 0.0000 C 0 0 1.4712 3.5517 0.0000 C 0 0 0.0000 3.8444 0.0000 C 0 0 -1.4712 3.5517 0.0000 C 0 0 -2.7184 2.7184 0.0000 C 0 0 -3.5517 1.4712 0.0000 C 0 0 -3.8444 0.0000 0.0000 C 0 0 -3.5517 -1.4712 0.0000 C 0 0 -2.7184 -2.7184 0.0000 C 0 0 -1.4712 -3.5517 0.0000 C 0 0 0.0000 -3.8444 0.0000 C 0 0 1.4712 -3.5517 0.0000 C 0 0 2.7184 -2.7184 0.0000 C 0 0 3.5517 -1.4712 0.0000 C 0 0 3.8444 0.0000 0.0000 C 0 0 3.5517 1.4712 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 M END > O=C1CCCCCCCCCCCCCCO1 > 106-02-5 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 240.38162 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 C 0 0 5.2003 -1.4932 0.0000 N 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 6.2387 -0.8917 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 5 1 0 14 15 1 0 2 16 1 0 M END > CN(=NCC1OC(CO)C(O)C(O)C1O)O > 14901-08-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 238.23832 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > ClCC=C > 107-05-1 > VITIC > 1 > DR9604626 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 76.5248 > TRAIN $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.6391 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 F 0 0 1.3000 1.9500 0.0000 F 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(CSC(F)(F)C(F)F)C(=O)O > 94840-66-1 > CCRIS > 0 > . > GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985 > 0 > 0 > 0 > 0 > 221.17319 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.8990 -0.7455 0.0000 C 0 0 -4.9395 -1.3434 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 7 11 2 0 11 3 1 0 11 12 1 0 12 13 1 0 M END > COc1cccc(C=CC)c1OC > 106686-63-9 > CCRIS > 1 > . > RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988 > 0 > 0 > 0 > 0 > 178.22766 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > ON(=O)c1ccc(cc1)N(=O)O > 100-25-4 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 172.13872 > CV5 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 6 1 0 19 20 2 0 20 2 1 0 20 21 1 0 M END > Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1O > 476-46-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 286.23629 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > NC(=O)c1ccccc1 > 55-21-0 > VITIC > 0 > BENZAMIDE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 121.13658 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.5039 -2.2494 0.0000 C 0 0 6.5070 -3.7502 0.0000 C 0 0 7.5470 -4.3487 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCN(CCCC)CCCC > 102-82-9 > VITIC > 0 > TRIBUTAMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 185.34948 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -5.2243 -2.3291 0.0000 O 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Oc1ccc2ccc3c4ccccc4ccc3c2c1 > 63019-39-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28727 > CV5 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 N 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 6 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > c1ccc2nc3c(cc2c1)c4cccc5cccc3c45 > 207-09-0 > CCRIS > 0 > . > RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993 > 0 > 1 > 0 > 0 > 253.29734 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > CN(C)CCNC(=O)c1cccc2nc3ccccc3nc12 > 103942-97-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 294.35102 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -2.3471 2.0162 0.0000 Cl 0 0 -1.3582 2.6960 0.0000 C 0 0 0.0000 2.0116 0.0000 C 0 0 1.2337 2.9017 0.0000 C 0 0 1.1398 4.0980 0.0000 Cl 0 0 2.3169 2.3852 0.0000 Cl 0 0 0.3109 0.7498 0.0000 C 0 0 -0.9509 0.0731 0.0000 C 0 0 -1.4995 -1.0789 0.0000 C 0 0 -1.2612 -2.2550 0.0000 Cl 0 0 -2.6500 -0.7376 0.0000 Cl 0 0 -0.2194 -0.6035 0.0000 C 0 0 1.2800 -0.4481 0.0000 C 0 0 1.9758 -1.4258 0.0000 Cl 0 0 0.8595 -1.1887 0.0000 C 0 0 1.2132 -2.3353 0.0000 Cl 0 0 1.4995 0.0549 0.0000 C 0 0 2.6517 0.3902 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 3 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 7 1 0 17 18 1 0 M END > ClCC1(C(Cl)Cl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl > 8001-35-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 413.81039 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 2 1 0 M END > Nc1nc2ccc(O)cc2[nH]1 > 51276-85-8 > CCRIS > 1 > . > SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992 > 1 > 1 > 0 > 1 > TRAIN > 149.14998 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 M END > CCCC=C(CC)C=O > 645-62-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 126.19616 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Nc1cccc(N)n1 > 141-86-6 > EPA1 > 1 > DIAMPYR26 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 109.12918 > CV5 $$$$ SciTegic02060916132D 48 53 0 0 0 0 999 V2000 -7.8115 -0.4574 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 N 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -14.3054 5.9976 0.0000 N 0 0 -15.6054 5.2476 0.0000 N 0 0 -16.9054 5.9975 0.0000 C 0 0 -16.9032 7.4951 0.0000 C 0 0 -18.2175 8.2445 0.0000 C 0 0 -19.5143 7.4966 0.0000 C 0 0 -20.8103 8.2460 0.0000 C 0 0 -22.1072 7.4981 0.0000 C 0 0 -22.1080 6.0008 0.0000 C 0 0 -20.8121 5.2514 0.0000 C 0 0 -19.5152 5.9993 0.0000 C 0 0 -18.2192 5.2499 0.0000 C 0 0 -18.2234 4.0499 0.0000 N 0 0 -18.2254 9.7453 0.0000 S 0 0 -17.1898 10.3515 0.0000 O 0 0 -19.2680 10.3394 0.0000 O 0 0 -18.2324 10.9453 0.0000 O 0 0 -11.7051 5.9955 0.0000 C 0 0 -11.7030 7.1955 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 10 1 0 19 20 1 0 12 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 4 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 3 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 34 1 0 39 40 2 0 40 31 1 0 40 41 1 0 33 42 1 0 42 43 2 0 42 44 2 0 42 45 1 0 28 46 1 0 46 47 1 0 46 48 2 0 48 25 1 0 M END > Cc1cc(ccc1N=Nc2cc(c3ccccc3c2N)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)c(C)c4 > 992-59-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 680.75272 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3042 3.7556 0.0000 N 0 0 -1.3079 4.9556 0.0000 O 0 0 -0.2630 3.1591 0.0000 O 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4989 4.9473 0.0000 O 0 0 -7.5380 3.1475 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 11 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 2 0 21 4 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > ON(=O)c1ccc(c2ccc(cc2N(=O)O)N(=O)O)c(c1)N(=O)O > 1820-59-3 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 1 > 0 > 0 > 342.26156 > CV4 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 6.2333 -3.6148 0.0000 C 0 0 5.1959 -3.0115 0.0000 C 0 0 6.2371 -2.4150 0.0000 C 0 0 5.2001 -1.8115 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 9 1 0 5 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CC(C)(C)N(CC(=O)c1ccc(O)c(CO)c1)Cc2ccccc2 > 24085-08-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 327.4174 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 2 6 1 0 M END > CC(=CC=O)Cl > 1679-41-0 > CCRIS > 1 > . > EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994 > 0 > 0 > 0 > 1 > 104.5349 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 N 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -2.6408 0.8580 0.0000 C 0 0 -3.1909 2.2347 0.0000 O 0 0 -4.6863 2.1174 0.0000 C 0 0 -5.0368 0.6589 0.0000 C 0 0 -3.7580 -0.1251 0.0000 C 0 0 -5.6614 3.2549 0.0000 N 0 0 -6.8410 3.0348 0.0000 O 0 0 -5.2626 4.3866 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 2 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CC(=O)NCc1onc(n1)c2oc(cc2)N(=O)O > 36133-88-7 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 254.1995 > CV3 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 N 0 0 6.3215 1.3677 0.0000 O 0 0 7.0552 2.6770 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 9.3208 1.4068 0.0000 C 0 0 10.8207 1.4240 0.0000 C 0 0 11.5558 2.7315 0.0000 C 0 0 10.7910 4.0219 0.0000 C 0 0 9.2911 4.0047 0.0000 C 0 0 8.5286 5.2974 0.0000 N 0 0 9.1182 6.3426 0.0000 O 0 0 7.3286 5.2858 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 11 25 1 0 25 7 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > ON(=O)c1ccc2c(c1)nc(C=NOCc3ccccc3N(=O)O)n2Cc4ccccc4 > 150445-96-8 > CCRIS > 1 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 435.43264 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -8.8376 5.8640 0.0000 N 0 0 -7.7996 5.2617 0.0000 C 0 0 -7.8029 3.7617 0.0000 C 0 0 -6.5055 3.0088 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -5.2016 5.2560 0.0000 C 0 0 -6.4990 6.0088 0.0000 C 0 0 -3.9067 3.0027 0.0000 S 0 0 -2.8664 3.6008 0.0000 O 0 0 -2.8685 2.4010 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 Cl 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 15 1 0 21 22 2 0 22 12 1 0 M END > Nc1ccc(cc1)S(=O)(=O)Nc2cnc3c(Cl)cccc3n2 > 97919-22-7 > EPA1 > 0 > CHLSULFAQ > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 334.78073 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 0.0446 3.6095 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 4 1 0 12 8 1 0 M END > ON(=O)c1cccc2c[nH]nc12 > 2942-42-9 > CCRIS > 1 > NO2INDAZ7 > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 0 > 0 > 0 > 165.14938 > CV2 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0058 3.0010 0.0000 N 0 0 -1.2905 3.7573 0.0000 C 0 0 -1.2846 5.2581 0.0000 C 0 0 -2.5809 6.0145 0.0000 C 0 0 -2.5750 7.5153 0.0000 N 0 0 -3.8713 8.2716 0.0000 C 0 0 -3.8655 9.7724 0.0000 C 0 0 -4.9019 10.3772 0.0000 Cl 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 8 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 15 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 M END > COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1 > 36167-69-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 379.28359 > CV5 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.9991 -2.7132 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1802 2.6274 0.0000 C 0 0 3.6490 2.9355 0.0000 C 0 0 4.6521 1.8201 0.0000 C 0 0 6.1195 2.1310 0.0000 C 0 0 6.5840 3.5573 0.0000 C 0 0 5.5810 4.6727 0.0000 C 0 0 4.1136 4.3618 0.0000 C 0 0 1.1782 3.7448 0.0000 C 0 0 -0.2903 3.4390 0.0000 C 0 0 -1.2894 4.5579 0.0000 C 0 0 -0.8201 5.9825 0.0000 C 0 0 0.6484 6.2884 0.0000 C 0 0 1.6475 5.1696 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -3.3560 -1.3452 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 6 20 1 0 20 3 1 0 20 21 2 3 21 22 1 0 22 23 2 3 23 2 1 0 23 24 1 0 M END > NC1=C2N=CN(C(c3ccccc3)c4ccccc4)C2=NC=N1O > 122365-35-9 > CCRIS > 1 > . > GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993 > 0 > 0 > 0 > 0 > 319.36048 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > CCCCCN > 110-58-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 87.16341 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.0330 -4.0684 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > CCC=C1OC(=O)c2ccccc12 > 17369-59-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 174.1959 > CV5 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -4.9082 8.1170 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -2.8300 8.1079 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CN(C)CCNC(=O)c1cccc2ncc(nc12)c3ccccc3 > 107027-31-6 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 0 > 0 > 0 > 320.3883 > CV1 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 0.0534 7.2069 0.0000 C 0 0 0.0404 6.0070 0.0000 O 0 0 1.3315 5.2417 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 3.9294 5.2172 0.0000 C 0 0 5.2377 5.9527 0.0000 N 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 6.5159 3.9883 0.0000 O 0 0 7.5616 4.5766 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 15 1 0 28 23 1 0 M END > COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccccc24 > 51264-14-3 > EPA1 > 1 > AMSACRINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 393.45885 > TRAIN $$$$ SciTegic02060916132D 26 26 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.6460 -5.3970 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 N 0 0 -3.9148 -9.7490 0.0000 C 0 0 -4.9549 -10.3475 0.0000 C 0 0 -5.2117 -7.4982 0.0000 C 0 0 -6.2511 -8.0978 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 M END > CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC > 68931-03-3 > CCRIS > 0 > CARBISOCA > SIEKEL,P, A GENOTOXICOLOGICAL STUDY OF THE NEW LOCAL ANESTHETICCARBAMATE DERIVATIVES CARBISOCAINE, HEPTACAINE AND PENTACAINE, J. APPL. TOXICOL.10(4):239-243, 1990 > 0 > 0 > 0 > 0 > 364.52213 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5988 1.5004 0.0000 N 0 0 -3.6380 2.1004 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 3 0 5 8 1 0 8 9 2 3 9 2 1 0 M END > O=C1C=CC(=N#N)C=C1 > 932-97-8 > CCRIS > 1 > . > KIKUGAWA,K AND KATO,T, FORMATION OF A MUTAGENIC DIAZOQUINONE BYINTERACTION OF PHENOL WITH NITRITE, FOOD CHEM. TOXICOL. 26(3):209-214,1988 > 0 > 0 > 0 > 0 > 120.10875 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cc(ccc1N(=O)O)C(=O)O > 3113-71-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 183.16136 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 -6.9811 -1.0160 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 M END > C=CCOCC1CO1 > NOCAS_M150 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 114.1424 > TRAIN $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 3.3562 -7.2953 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CCC(C)OC(=O)C=Cc1oc(cc1)N(=O)O > NOCAS_M40 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 241.2405 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -5.1961 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 8 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 19 1 0 M END > OC1C(O)c2ccc3ccc4ccccc4c3c2C5OC15 > 76024-59-4 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 0 > 1 > 0 > 1 > 278.30195 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CCCCOCC(=O)O > 2516-93-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 132.15767 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 N 0 0 3.4629 -5.1009 0.0000 C 0 0 3.6552 -2.9294 0.0000 P 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 2.6359 -4.0704 0.0000 N 0 0 1.4610 -3.8262 0.0000 C 0 0 2.9489 -5.0201 0.0000 C 0 0 4.6530 -1.8083 0.0000 N 0 0 5.8283 -2.0503 0.0000 C 0 0 4.2752 -0.6693 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 4 15 1 0 15 16 1 0 15 17 1 0 4 18 1 0 18 19 1 0 18 20 1 0 M END > CN(C)P(On1nnc2ccccc12)(N(C)C)N(C)C > 56602-33-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 298.32438 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.6640 1.9910 0.0000 C 0 0 -4.7022 0.7916 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 14 15 1 0 15 6 1 0 15 16 2 0 16 3 1 0 M END > COc1ccc2C=CC3CCCCC3c2c1 > 118326-95-7 > CCRIS > 1 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 0 > 214.30282 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Cc1ccccc1C > 95-47-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 106.165 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 1.3877 -3.5218 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 3.3606 -2.8684 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.6488 1.8163 0.0000 C 0 0 6.1174 2.1217 0.0000 C 0 0 6.5873 3.5462 0.0000 C 0 0 7.7622 3.7904 0.0000 Cl 0 0 5.5886 4.6654 0.0000 C 0 0 4.1200 4.3600 0.0000 C 0 0 3.3211 5.2554 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 6 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 16 1 0 M END > OC(=O)c1nn(Cc2ccc(Cl)cc2Cl)c3ccccc13 > 50264-69-2 > EPA1 > 0 > LONIDAMIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 321.1581 > CV5 $$$$ SciTegic02060916132D 31 32 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 O 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.1992 2.9855 0.0000 C 0 0 -6.2409 3.5812 0.0000 C 0 0 -5.1947 1.7855 0.0000 C 0 0 -6.2361 2.3814 0.0000 C 0 0 -2.6160 7.4957 0.0000 C 0 0 -1.5793 8.1000 0.0000 C 0 0 -3.6575 8.0918 0.0000 C 0 0 -2.6208 8.6957 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 11 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 7 24 2 0 24 25 1 0 25 26 2 0 26 5 1 0 26 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > CC(C)(C)c1cc(Cc2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)cc(c1O)C(C)(C)C > 118-82-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 424.65845 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(=C)C(=O)C > 814-78-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 84.11642 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4969 -0.4591 0.0000 C 0 0 -7.5395 1.3388 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 7 15 1 0 15 16 2 0 16 4 1 0 M END > CCOc1ccc(NC(=O)CC(C)O)cc1 > NOCAS_M269 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 223.26828 > CV5 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 5.2511 7.1526 0.0000 O 0 0 5.2377 5.9527 0.0000 C 0 0 6.2704 5.3415 0.0000 O 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.4967 -0.7456 0.0000 N 0 0 7.5351 -0.1441 0.0000 N 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 19 23 1 0 23 24 2 3 24 25 3 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > OC(=O)c1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1 > 64894-89-9 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 355.34952 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6394 0.8543 0.0000 C 0 0 -3.7533 -0.1515 0.0000 C 0 0 -4.8953 0.2169 0.0000 I 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 3 1 0 M END > OCC1COC(CCI)O1 > 5634-39-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 258.0542 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccccc2 > 146795-34-8 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 250.2737 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 M END > CC(C)CCOC(=O)CC(C)C > 659-70-1 > EPA1 > 0 > ISOMYISOV > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 172.26459 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > ClCc1ccncc1 > 1822-51-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 127.57154 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -5.1981 1.4978 0.0000 C 0 0 -6.2364 0.8963 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 3 1 0 21 10 2 0 M END > COc1c(CO)c(O)cc2C(=O)c3ccccc3C(=O)c12 > 477-83-8 > CCRIS > 1 > DAMNACAOL > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 0 > 284.26347 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 S 0 0 -5.2024 2.6932 0.0000 O 0 0 -4.1622 2.0952 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4969 -0.7591 0.0000 C 0 0 -7.7948 -1.5109 0.0000 C 0 0 -9.0949 -0.7628 0.0000 C 0 0 -10.1333 -1.3643 0.0000 C 0 0 -9.0971 0.7372 0.0000 C 0 0 -7.7991 1.4891 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 5 18 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc(COS(=O)(=O)c2ccc(C)cc2)cc1 > 4606-98-8 > CCRIS > 0 > . > BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984 > 0 > 0 > 0 > 1 > 276.35073 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 6 1 0 13 14 1 0 M END > OC(=O)COc1cc(Cl)c(Cl)cc1Cl > 93-76-5 > VITIC > 0 > 245-T > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 255.4825 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > ON(=O)C(Cl)(Cl)Cl > 76-06-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 166.39108 > CV2 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 -3.6155 -0.3958 0.0000 Br 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 2.5400 -2.1300 0.0000 C 0 0 1.9800 -3.5800 0.0000 O 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Brc1ccc2C3CCCCC3C4OC4c2c1 > 118354-49-7 > CCRIS > 0 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 1 > 279.1723 > CV2 $$$$ SciTegic02060916132D 40 44 0 0 0 0 999 V2000 -3.8251 23.2669 0.0000 C 0 0 -2.9541 22.4415 0.0000 C 0 0 -3.3025 20.9817 0.0000 C 0 0 -2.2132 19.9493 0.0000 C 0 0 -2.5616 18.4895 0.0000 C 0 0 -1.4722 17.4572 0.0000 C 0 0 -1.8206 15.9973 0.0000 C 0 0 -0.7312 14.9650 0.0000 C 0 0 -1.0797 13.5052 0.0000 C 0 0 0.0097 12.4728 0.0000 C 0 0 -0.3387 11.0130 0.0000 C 0 0 0.7507 9.9807 0.0000 C 0 0 0.4023 8.5209 0.0000 C 0 0 1.4916 7.4885 0.0000 C 0 0 1.1432 6.0287 0.0000 C 0 0 2.2326 4.9964 0.0000 C 0 0 3.3828 5.3383 0.0000 O 0 0 1.8842 3.5365 0.0000 O 0 0 2.9736 2.5042 0.0000 C 0 0 2.5600 1.0400 0.0000 C 0 0 3.4565 0.2423 0.0000 O 0 0 2.2300 0.0000 0.0000 C 0 0 0.5200 -0.5300 0.0000 C 0 0 1.2900 -1.3800 0.0000 C 0 0 1.2000 -2.2500 0.0000 C 0 0 0.0000 -2.3100 0.0000 C 0 0 -1.4600 -2.7000 0.0000 C 0 0 -2.3800 -3.7800 0.0000 C 0 0 -3.6100 -3.3700 0.0000 C 0 0 -4.1800 -2.3400 0.0000 O 0 0 -3.0200 -2.1000 0.0000 C 0 0 -3.4200 -1.1400 0.0000 C 0 0 -2.3100 -0.9700 0.0000 C 0 0 -1.1800 -1.1400 0.0000 C 0 0 -2.0154 -0.2785 0.0000 C 0 0 -0.8700 0.0000 0.0000 C 0 0 -3.9000 -0.3600 0.0000 C 0 0 -1.4600 0.9000 0.0000 C 0 0 1.1500 0.5700 0.0000 C 0 0 0.9700 1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 31 27 2 0 31 32 1 0 32 33 2 3 33 34 1 0 34 26 1 0 34 35 1 0 34 36 1 0 36 23 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 20 1 0 39 40 1 0 40 23 1 0 M END > CCCCCCCCCCCCCCCC(=O)OCC1(O)CC23CCC4c5ccoc5C=CC4(C)C2CCC1C3 > 81760-45-4 > CCRIS > 0 > . > PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) A ND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986 > 0 > 0 > 0 > 0 > 552.82744 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.0432 3.3727 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 2 0 9 10 1 0 10 4 2 0 M END > ON(=O)c1oc(C=O)cc1 > 698-63-5 > EPA1 > 1 > NITROFUR5 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 143.0975 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > OCc1cccc(c1)N(=O)O > 619-25-0 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 155.15126 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1ccc(O)cc1C > 95-65-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.1644 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3331 2.2650 0.0000 C 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -4.6936 -2.4392 0.0000 C 0 0 -5.8757 -2.6459 0.0000 O 0 0 -2.8950 -0.2914 0.0000 C 0 0 -1.5349 0.5440 0.0000 C 0 0 -1.4092 -0.0043 0.0000 C 0 0 -0.6168 -0.9055 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 6 9 1 0 9 2 1 0 9 10 1 0 10 2 1 0 9 11 1 0 11 12 2 0 M END > CC12CCC=C(C=O)C1(C2)C=O > 143347-57-3 > CCRIS > 1 > . > GUSTAFSSON,J AND STERNER,O, SYNTHESIS OF ANALOGS OF THE MUTAGENICSESQUITERPENES ISOVELLERAL AND MERULIDIAL VIA STEREOSELECTIVE CYCLOPROPANATIONOF CYCLOHEXENECARBALDEHYDES, TETRAHEDRON 51(13):3865-3872 , 1995 > 0 > 0 > 0 > 1 > 164.20108 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > CSc1ccc(Cl)cc1 > 123-09-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 158.64847 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 4 1 0 M END > CC(=O)c1ccc(NO)cc1 > 10517-47-2 > EPA1 > 1 > HOPHENETI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 151.16256 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 4 1 0 M END > OC(=O)c1cc(O)c(O)c(O)c1 > 149-91-7 > VITIC > 0 > BISUBGALL;GALLATEAL;GALLATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 170.11953 > CV1 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 1.2148 -7.1771 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 13 1 0 M END > C=CCN1C2C1c3ccccc3c4ccccc24 > 91540-30-6 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 233.3077 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -6.0802 -1.6113 0.0000 O 0 0 -3.7203 -1.8485 0.0000 C 0 0 -3.7393 -3.0483 0.0000 O 0 0 -2.4334 -1.0997 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 3 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 2 1 0 21 14 1 0 M END > Cc1c2ccc3ccccc3c2cc4ccc(O)c(O)c14 > 16110-14-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 274.31325 > CV5 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 6.2431 -2.0994 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 O 0 0 15.5999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > CCC(CCC(C)O)COC(=O)CCCCC(=O)O > 134998-71-3 > CCRIS > 0 > . > DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991 > 0 > 0 > 0 > 0 > 274.35324 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(cc1N)N(=O)O > 99-56-9 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 155.15456 > CV2 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -0.0066 3.2432 0.0000 O 0 0 -1.0607 2.6698 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 0.2673 -4.0594 0.0000 O 0 0 0.3129 -5.5595 0.0000 S 0 0 1.3695 -6.1284 0.0000 O 0 0 -0.7079 -6.1905 0.0000 O 0 0 0.3487 -6.7590 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 20 1 0 25 26 2 0 26 3 1 0 26 17 1 0 M END > OCc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13 > 98644-23-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 368.40304 > CV4 $$$$ SciTegic02060916132D 47 52 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5545 9.7560 0.0000 C 0 0 -3.8479 10.5158 0.0000 C 0 0 -3.8366 12.0158 0.0000 C 0 0 -2.5320 12.7560 0.0000 C 0 0 -1.2386 11.9963 0.0000 C 0 0 -1.2499 10.4963 0.0000 C 0 0 -2.5176 14.2568 0.0000 N 0 0 -1.2112 14.9956 0.0000 N 0 0 -1.1969 16.4963 0.0000 C 0 0 -2.4880 17.2551 0.0000 C 0 0 -2.4659 18.7679 0.0000 C 0 0 -1.1630 19.5051 0.0000 C 0 0 -1.1502 21.0021 0.0000 C 0 0 0.1528 21.7393 0.0000 C 0 0 1.4429 20.9795 0.0000 C 0 0 1.4302 19.4825 0.0000 C 0 0 0.1272 18.7453 0.0000 C 0 0 0.1144 17.2483 0.0000 C 0 0 1.1502 16.6423 0.0000 N 0 0 -3.7547 19.5371 0.0000 S 0 0 -4.8029 18.9529 0.0000 O 0 0 -3.7368 20.7369 0.0000 O 0 0 -4.7848 20.1526 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 5 1 0 11 12 2 0 12 2 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 3 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 32 1 0 37 38 2 0 38 29 1 0 38 39 1 0 31 40 1 0 40 41 2 0 40 42 2 0 40 43 1 0 7 44 1 0 44 45 2 0 44 46 2 0 44 47 1 0 M END > Nc1ccc2cc(cc(O)c2c1N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O)S(=O)(=O)O > 1937-35-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 668.69896 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 2 1 0 18 6 2 0 M END > Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12 > 117-10-2 > EPA1 > 1 > DANTRON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 240.21092 > TRAIN $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.4392 0.5997 0.0000 O 0 0 23.3998 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > OCCCCCCCCCCCCCCCCCC(=O)O > 3159-62-4 > CCRIS > 0 > . > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 300.47664 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 5.7146 -1.6714 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 S 0 0 0.0890 -0.4674 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 5 1 0 17 9 2 0 6 18 1 0 18 2 1 0 18 19 1 0 M END > OC1C=Cc2c(ccc3c4ccccc4sc23)C1O > 125847-46-3 > CCRIS > 1 > . > MISRA,B AND AMIN,S, SYNTHESIS AND MUTAGENICITY OF TRANS-DIHYDRODIOLMETABOLITES OF BENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 3(2):93-97,1990 > 0 > 1 > 0 > 0 > 268.33028 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.5392 3.1388 0.0000 C 0 0 -6.5058 4.9420 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 16 18 1 0 M END > CN(C)c1ccc(cc1)c2ccc(cc2)N(C)C > 366-29-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 240.34339 > CV1 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6187 -1.4919 0.0000 C 0 0 -4.9162 -0.7376 0.0000 N 0 0 -5.9576 -1.3338 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.9282 -3.7385 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 -3.6365 -5.9928 0.0000 C 0 0 -3.6404 -7.1928 0.0000 F 0 0 -2.3350 -5.2470 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 1 0 11 15 1 0 15 16 2 3 16 17 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > COC(=O)Nc1nc2ccc(cc2[nH]1)C(=NO)c3ccc(F)cc3 > 134785-76-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 328.29782 > CV3 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -1.4309 3.7535 0.0000 O 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 4.8000 0.3100 0.0000 C 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 8 1 0 12 13 1 0 13 6 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 2 0 19 24 1 0 24 3 1 0 24 14 2 0 M END > COc1c(O)c2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14 > 94495-71-3 > CCRIS > 1 > . > LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983 > 0 > 0 > 0 > 1 > 328.27297 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -6.2768 1.4542 0.0000 F 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 7 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Fc1ccc2cc3c(cc2c1)c4cccc5cccc3c45 > 113600-15-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 270.29974 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 6.5000 -0.4500 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.4608 0.1498 0.0000 C 0 0 5.2000 1.5000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 1.5000 0.0000 C 0 0 2.6000 2.7000 0.0000 C 0 0 1.5608 2.1002 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 7.7999 1.5000 0.0000 C 0 0 8.8394 2.0997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 3 0 2 11 1 0 11 12 3 0 M END > CC(C)(N=NC(C)(C)C#N)C#N > 78-67-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 164.20768 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 M END > CN(C)(C)CCCNC(=O)C=C > 45021-77-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 172.2679 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CN(C)(C)CC(=O)O > 590-46-5 > EPA1 > 0 > BETAINE;BETAINHCL;BETAINEPH;CHLORALBE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 119.16222 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > OCCNCCO > 111-42-2 > VITIC > 0 > DIETHANOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 105.13563 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 5 1 0 17 18 2 0 18 2 1 0 M END > Oc1ccc2C(=O)c3cc(O)ccc3C(=O)c2c1 > 84-60-6 > EPA1 > 0 > ANTHRAFLA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 240.21091 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1cc(c(N)cc1Cl)N(=O)O > 26196-45-2 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 1 > 0 > 0 > 189.59962 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 1.2761 -0.7669 0.0000 O 0 0 1.2770 -1.9669 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 6.2391 -0.6002 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > COP(=O)(OC)C(O)C(Cl)(Cl)Cl > NOCAS_M69 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 257.43668 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 N 0 0 -1.3071 5.0236 0.0000 N 0 0 -0.0936 5.8834 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 -2.0571 7.3100 0.0000 O 0 0 -2.5206 5.8834 0.0000 C 0 0 -3.6597 5.5057 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 6 15 2 0 15 16 1 0 16 4 2 0 M END > ON(=O)c1oc(C=NN2CCOC2=O)cc1 > 67-45-8 > CCRIS > 1 > FURAZOLID > NI,Y, HEFLICH,RH, KADLUBAR,FF AND FU,PP, MUTAGENICITY OF NITROFURANSIN SALMONELLA TYPHIMURIUM TA98, TA98NR AND TA98/1,8DNP, MUTAT. RES.192(1):15-22, 1987 > 0 > 0 > 0 > 0 > 227.17416 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 4 1 0 20 21 1 0 M END > ON(=O)c1c(Cl)cc2Oc3cc(Cl)c(Cl)cc3Oc2c1Cl > 101126-67-4 > CCRIS > 0 > . > DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986 > 0 > 0 > 0 > 0 > 368.98439 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > CCCCOCC=O > 29043-89-8 > CCRIS > 0 > . > HOFLACK,JC, LAMBOLEZ,L, ELIAS,Z AND VASSEUR,P, MUTAGENICITY OFETHYLENE GLYCOL ETHERS AND OF THEIR METABOLITES IN SALMONELLA TYPHIMURIUM HIS-,MUTAT. RES. 341(4):281-287, 1994 > 0 > 0 > 0 > 0 > 116.15827 > CV2 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 7.7798 -11.7187 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 3.8847 -8.2572 0.0000 C 0 0 2.8473 -7.6539 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 14 1 0 M END > CCCCC(CC)COC(=O)C=Cc1ccc(OC)cc1 > NOCAS_M574 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 290.39724 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 1.1665 3.6687 0.0000 C 0 0 2.3048 4.0485 0.0000 S 0 0 2.5447 5.2243 0.0000 O 0 0 3.4277 3.0528 0.0000 C 0 0 3.1277 1.5822 0.0000 C 0 0 4.2506 0.5865 0.0000 C 0 0 5.3890 0.9663 0.0000 O 0 0 3.9511 -0.8815 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 S 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 6.4437 -1.8466 0.0000 C 0 0 7.1461 -2.8196 0.0000 O 0 0 6.9354 -0.7520 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 9 20 1 0 20 21 2 0 20 22 1 0 M END > CS(=O)CCC(=O)N1C(CSC1c2ccccc2O)C(=O)O > 101910-34-3 > CCRIS > 0 > SA-850 > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986 > 0 > 0 > 0 > 0 > 343.41848 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CCCCOC(=O)c1ccc(O)cc1 > 94-26-8 > VITIC > 0 > BUTYLPARA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 194.22705 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 5.1390 3.2119 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0604 -3.3481 0.0000 N 0 0 -2.0831 -3.9758 0.0000 O 0 0 -0.0056 -3.9203 0.0000 O 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 10 19 1 0 19 20 2 0 19 21 1 0 6 22 1 0 22 2 1 0 22 23 1 0 M END > OC1C=Cc2c(ccc3c(c4ccccc4cc23)N(=O)O)C1O > 87261-28-7 > CCRIS > 1 > . > FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MU TAT. RES.143(3):173-181, 1985 > 0 > 1 > 0 > 0 > 309.31599 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > NC(=NO)c1ccccc1 > 613-92-3 > CCRIS > 1 > . > CLEMENT,B, SCHMEZER,P, WEBER,H, SCHLEHOFER,JR, SCHMITT,S AND POOL,BL,GENOTOXIC ACTIVITIES OF BENZAMIDINE AND ITS N-HYDROXYLATED METABOLITEBENZAMIDOXIME IN SALMONELLA TYPHIMURIUM AND MAMMALIAN CELLS, J . CANCER RES.CLIN. ONCOL. 114(4):363-368, 1988 > 0 > 0 > 0 > 0 > 136.15122 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 2 1 0 11 12 1 0 M END > Nc1cc(Cl)cc(C(=O)O)c1Cl > 133-90-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 206.0261 > CV1 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 P 0 0 5.2024 -2.6932 0.0000 O 0 0 6.5256 -2.2578 0.0000 O 0 0 6.5270 -3.7586 0.0000 C 0 0 7.5664 -4.3583 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6060 -2.9986 0.0000 C 0 0 3.6472 -3.5953 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl > 470-90-6 > CCRIS > 1 > . > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 0 > 0 > 0 > 359.56992 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -8.8377 0.8931 0.0000 N 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.4568 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 10 1 0 16 17 1 0 M END > Nc1ccc(cc1)N=Nc2cccc(N)c2N > 80324-43-2 > CCRIS > 1 > . > YAMAGUCHI,T, ADSORPTION OF CARCINOGENIC AND/OR MUTAGENIC PIGMENTS ONDNA-BINDING SEPHAROSE, AGRIC. BIOL. CHEM. 52(3):845-847, 1988 > 0 > 0 > 0 > 1 > 227.26512 > CV2 $$$$ SciTegic02060916132D 57 63 0 0 0 0 999 V2000 -3.3715 7.2963 0.0000 C 0 0 -2.3379 6.6866 0.0000 C 0 0 -2.3526 5.1858 0.0000 C 0 0 -3.6591 4.4473 0.0000 C 0 0 -4.6926 5.0571 0.0000 O 0 0 -3.6737 2.9456 0.0000 C 0 0 -2.4416 2.2400 0.0000 O 0 0 -2.4416 0.7952 0.0000 C 0 0 -1.1760 0.0784 0.0000 C 0 0 -1.1760 -1.3328 0.0000 C 0 0 -2.4416 -2.0832 0.0000 C 0 0 -1.1872 -2.7888 0.0000 C 0 0 -1.1872 -4.2113 0.0000 C 0 0 -3.6737 -4.2113 0.0000 C 0 0 -3.6737 -2.7888 0.0000 O 0 0 -4.7927 -5.1921 0.0000 C 0 0 -6.2122 -4.7049 0.0000 C 0 0 -7.3445 -5.6900 0.0000 C 0 0 -7.1147 -6.8678 0.0000 C 0 0 -8.7641 -5.2028 0.0000 C 0 0 -9.8707 -6.1787 0.0000 C 0 0 -11.2895 -5.7231 0.0000 C 0 0 -11.5984 -4.2120 0.0000 C 0 0 -10.4722 -3.2361 0.0000 C 0 0 -11.8951 -2.7606 0.0000 O 0 0 -12.1958 -1.2893 0.0000 C 0 0 -13.6223 -0.8224 0.0000 C 0 0 -13.9322 0.6461 0.0000 C 0 0 -13.0389 1.4474 0.0000 C 0 0 -12.7915 0.2734 0.0000 O 0 0 -15.3585 1.1129 0.0000 C 0 0 -15.6063 2.2870 0.0000 O 0 0 -16.2518 0.3115 0.0000 O 0 0 -11.0778 -0.2736 0.0000 C 0 0 -9.6707 -0.7731 0.0000 C 0 0 -9.3700 -2.2444 0.0000 C 0 0 -8.2302 -2.6199 0.0000 O 0 0 -9.0733 -3.6958 0.0000 O 0 0 -12.1830 -6.5241 0.0000 C 0 0 -3.6737 -1.3328 0.0000 O 0 0 -3.6737 0.0784 0.0000 C 0 0 -4.9281 0.7952 0.0000 C 0 0 -5.9660 0.1929 0.0000 O 0 0 -4.9281 2.2400 0.0000 C 0 0 -5.9639 2.8458 0.0000 C 0 0 -1.0314 7.4251 0.0000 C 0 0 0.2562 6.6505 0.0000 O 0 0 1.5694 7.3759 0.0000 C 0 0 2.8547 8.0944 0.0000 C 0 0 4.1761 7.2988 0.0000 C 0 0 4.1425 5.8267 0.0000 C 0 0 2.8467 5.0908 0.0000 C 0 0 1.5254 5.8864 0.0000 O 0 0 1.5856 8.8585 0.0000 C 0 0 0.2990 9.6331 0.0000 C 0 0 -1.0211 8.9355 0.0000 C 0 0 -2.0468 9.5584 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 14 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 31 32 2 0 31 33 1 0 26 34 1 0 34 35 1 0 35 36 1 0 36 24 1 0 36 37 1 0 24 38 1 0 38 20 1 0 22 39 1 0 11 40 1 0 40 41 1 0 41 8 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 6 1 0 44 45 2 0 2 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 48 1 0 48 54 1 0 54 55 1 0 55 56 1 0 56 46 1 0 56 57 1 0 M END > CC(CC(O)C1OC2CCC3(CCC(O3)C=CC(C)C4CC(=CC5(OC(CC(C)(O)C(=O)O)CCC5O)O4)C)OC2C(O)C1=C)C6OC7(CCCCO7)CCC6C > 78111-17-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 805.00292 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5568 -2.4023 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 C 0 0 -3.2716 2.7526 0.0000 C 0 0 -2.2312 3.3506 0.0000 Cl 0 0 -4.2941 3.3808 0.0000 Cl 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 13 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 M END > CC(C)(Oc1ccc(cc1)C2CC2(Cl)Cl)C(=O)O > NOCAS_M360 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 289.15446 > CV5 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 O 0 0 -10.4003 1.4841 0.0000 C 0 0 -10.4024 2.6841 0.0000 O 0 0 -11.6990 0.7318 0.0000 C 0 0 -13.0007 1.4773 0.0000 C 0 0 -14.2971 0.7228 0.0000 C 0 0 -14.2919 -0.7772 0.0000 C 0 0 -15.3290 -1.3808 0.0000 N 0 0 -12.9903 -1.5227 0.0000 C 0 0 -11.6938 -0.7682 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > Nc1ccc(cc1)C(=O)OCCCOC(=O)c2ccc(N)cc2 > 57609-64-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 314.33582 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 0.3565 -8.9122 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(C)COC(=O)C=Cc1oc(cc1)N(=O)O > 91134-58-6 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 241.2405 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Oc1cnnc(O)n1 > 99346-49-3 > EPA1 > 1 > AZAURACIL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 113.07481 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 M END > C=Cc1ccccc1C=C > 1321-74-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.1864 > CV1 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -5.2018 2.7678 0.0000 O 0 0 -4.1599 2.1724 0.0000 C 0 0 -4.1599 0.6471 0.0000 C 0 0 -2.8657 0.0000 0.0000 C 0 0 -1.5253 0.6471 0.0000 C 0 0 -1.5253 2.1724 0.0000 C 0 0 -0.2311 2.9351 0.0000 O 0 0 1.0400 2.1724 0.0000 C 0 0 2.3804 2.9351 0.0000 C 0 0 3.6746 2.1724 0.0000 C 0 0 4.7165 2.7678 0.0000 O 0 0 3.6746 0.6471 0.0000 C 0 0 2.3804 0.0000 0.0000 C 0 0 1.0400 0.6471 0.0000 C 0 0 -0.2311 0.0000 0.0000 C 0 0 1.1324 -0.6471 0.0000 O 0 0 1.0169 -2.1493 0.0000 C 0 0 1.9397 -2.9164 0.0000 O 0 0 -0.3698 -2.5191 0.0000 C 0 0 -1.0400 -3.8826 0.0000 C 0 0 -2.5422 -3.9750 0.0000 C 0 0 -3.3742 -2.7502 0.0000 C 0 0 -2.7040 -1.3866 0.0000 C 0 0 -1.2018 -1.2711 0.0000 C 0 0 -2.8657 2.9351 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 15 1 0 24 19 1 0 6 25 2 0 25 2 1 0 M END > Oc1ccc2c(Oc3cc(O)ccc3C24OC(=O)c5ccccc45)c1 > 518-47-8 > EPA1 > 0 > FLUORESCE;FLUORESBI;FLUORESAG;FLUORESNA;FLUORTHIO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 332.30628 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 10.3999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=C)C(=O)OCCOC(=O)C(=C)C > 97-90-5 > EPA1 > 0 > ETGLYDIME;POLYMACON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 198.21576 > CV5 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > CCCCCCCCCCCC(=O)O > 143-07-7 > VITIC > 0 > BUTYNORAT;LAURATE;PIPERALAU > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 200.31776 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 N 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > Cc1ccccc1c2ccc(N)cc2 > 1204-41-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 183.24902 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 3.6391 -0.6002 0.0000 Br 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > OC(=O)C(Br)(Br)Br > 75-96-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 296.74014 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 5.9984 -4.7960 0.0000 C 0 0 4.8054 -4.6666 0.0000 N 0 0 3.9195 -5.8781 0.0000 C 0 0 4.5250 -7.2514 0.0000 S 0 0 3.8167 -8.2201 0.0000 O 0 0 5.0095 -8.3492 0.0000 O 0 0 5.7180 -7.3808 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8742 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 4.1955 0.2934 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 2 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 8 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CN(CS(=O)(=O)O)C1=C(C)N(C)N(C1=O)c2ccccc2 > 5907-38-0 > EPA1 > 1 > METAMISCA;METAMISEP;METAMIZMG;METAMIZNA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 311.35678 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 I 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > OC(=O)c1cc(I)cc2cccnc12 > 70585-50-1 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 299.06461 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -2.0412 -2.3781 0.0000 Cl 0 0 -2.0404 -1.1781 0.0000 C 0 0 -3.0795 -0.5777 0.0000 Cl 0 0 -3.0799 -1.7776 0.0000 Cl 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > ClC(Cl)(Cl)C1CO1 > NOCAS_M184 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 161.41432 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 3.3268 -5.4852 0.0000 O 0 0 2.2079 -5.0516 0.0000 S 0 0 2.3921 -6.2374 0.0000 O 0 0 1.0389 -5.9928 0.0000 C 0 0 1.2685 -7.4760 0.0000 C 0 0 0.1015 -8.4184 0.0000 C 0 0 0.3340 -9.9002 0.0000 C 0 0 1.7336 -10.4398 0.0000 C 0 0 2.9007 -9.4975 0.0000 C 0 0 2.6681 -8.0156 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 12 1 0 25 20 1 0 M END > O=S(=O)(Cc1ccccc1)N2C3C2c4ccccc4c5ccccc35 > 106686-67-3 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 347.43018 > CV3 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -5.3950 -4.4193 0.0000 O 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -2.8131 -4.7196 0.0000 N 0 0 -1.7780 -5.3267 0.0000 O 0 0 -3.8563 -5.3128 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 8 22 1 0 22 23 2 0 22 24 1 0 M END > OC1CCCc2c1c(c3ccc4cccc5ccc2c3c45)N(=O)O > 97931-40-3 > CCRIS > 0 > . > FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MU TAT. RES.143(3):173-181, 1985 > 0 > 1 > 0 > 0 > 319.35388 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 11 2 1 0 11 12 1 0 M END > Cc1ncc(CO)c(CO)c1O > 58-56-0 > EPA1 > 0 > ASCORBPYR;METADOXIN;PYRIDOXIN;PYRIDOASP;PYRIDOHCL;PYRIDOXOX;PYRIDSERP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 169.17784 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 S 0 0 7.5394 0.1503 0.0000 O 0 0 7.5391 1.3502 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 M END > CC(C)CCOS(=O)(=O)C > 16156-55-1 > CCRIS > 1 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 166.23856 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 Br 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > BrC(C(=O)NCc1ccccc1)c2ccccc2 > 17172-88-2 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 304.18176 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > ClC(=O)c1c(Cl)cccc1Cl > 4659-45-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 209.45712 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 M END > NC1=CC(=O)C(=O)c2ccccc12 > 5460-35-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 173.16808 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.3272 -3.6028 0.0000 O 0 0 -0.2489 -3.5938 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 4 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cc(c2ccccc2c1)N(=O)O > 13615-38-8 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 0 > 0 > 0 > 189.21053 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 S 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 3.6391 -0.6002 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 M END > COS(=O)(=O)F > 421-20-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 114.09612 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 0.2444 -5.8462 0.0000 C 0 0 1.2859 -5.2502 0.0000 C 0 0 1.2811 -6.4502 0.0000 C 0 0 2.3226 -5.8545 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 0.2558 -3.1451 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.0312 -5.2378 0.0000 C 0 0 5.4984 -5.5497 0.0000 C 0 0 6.2484 -4.2507 0.0000 N 0 0 5.2447 -3.1359 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 7 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 16 1 0 M END > CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2ccnc2 > 38083-17-9 > CCRIS > 0 > CLIMBAZOL > SUNAKAWA,T AND TAKAHASHI,Y, SAFETY EVALUATION OF CLIMBAZOLE(ANTIDANDRUFF AGENTS). I. MUTAGENICITY TESTS OF CLIMBAZOLE, NIPPON KOSHOHINKAGAKKAI 20(4):304-311, 1996 > 0 > 0 > 0 > 0 > 292.76068 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 11 1 0 18 19 1 0 M END > Nc1ncnc2c1ncn2C3OC(CO)C(O)C3O > 58-61-7 > CCRIS > 0 > . > GUZZIE,PJ, OSHIRO,Y, SOELTER,S, BALWIERZ,PS, YOUNG,RR, GAD,SC ANDPIPER,CE,SELECTION AND EVALUATION OF AN APPROPRIATE MODEL FOR SCREENINGADENOSINE ANALOGS FOR CHROMOSOME ABERRATIONS, TOXICOL. METHODS 1 (3):172-187,1991 > 0 > 0 > 0 > 0 > 267.24132 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > ClCC(Cl)(Cl)Cl > 630-20-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 167.84928 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 9.5358 -0.7380 0.0000 O 0 0 9.0458 -1.8334 0.0000 N 0 0 9.7497 -2.8052 0.0000 O 0 0 7.5554 -1.9869 0.0000 C 0 0 6.5517 -0.8722 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.3382 -2.9741 0.0000 C 0 0 6.8054 -3.2859 0.0000 S 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccccc2N(=O)O > 146795-46-2 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 297.28714 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > CC(=C)C=O > 78-85-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 70.08983 > TRAIN $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > O1c2c1c3cc4ccccc4cc3c5ccccc25 > 790-60-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 242.2714 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 Cl 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.8526 -1.3510 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1 > 1836-77-7 > CCRIS > 1 > . > KITAMORI,S, TANAKA,Y, ISHIGURO,Y AND KONDO,H, MUTAGENICITY OFHERBICIDE CHLORNITROFEN (CNP) AND ITS REDUCTION PRODUCTS, SANGYO EISEIGAKUZASSHI 37(2):143-144, 1995 > 0 > 1 > 0 > 0 > 320.55582 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > CCC(C)c1ccccc1O > NOCAS_M370 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.21756 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.6212 -1.4476 0.0000 C 0 0 5.8711 -2.7466 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 1 16 1 0 16 17 1 0 17 18 1 0 18 16 1 0 M END > C(Oc1ccccc1Cc2ccccc2)C3CO3 > 2461-43-0 > CCRIS > 1 > . > ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988 > 0 > 1 > 0 > 1 > 240.29704 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.0556 3.5932 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 4 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > CCN1=C2C=CC=CC2=Nc3ccccc13 > 10510-77-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 210.27436 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 C 0 0 2.3396 3.5967 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5646 -1.9483 0.0000 C 0 0 3.6177 -0.1244 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 15 4 1 0 15 16 2 3 16 17 1 0 17 2 1 0 M END > CC1=CC2=C(C=O)C(=O)C(C)(O)C(O)C2=CO1 > 53043-28-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 236.22067 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > CN1=C2C=CC=CC2=Cc3ccc(N)cc13 > 75586-70-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 210.27436 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.3396 -3.5967 0.0000 O 0 0 0.2613 -3.5999 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 9 14 1 0 14 15 2 0 14 16 1 0 M END > ON(=O)c1cccc2c(cccc12)N(=O)O > 605-71-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 222.1974 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.0226 3.6090 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 1.0556 3.5932 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 4 1 0 20 14 1 0 M END > CC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13 > 3022-61-5 > CCRIS > 1 > ACDITHR10 > MANNISTO,PT, KIRKLAND,D, VILUKSELA,M AND TIKKANEN,L, TOXICOLOGICALSTUDIES WITH DITHRANOL AND ITS 10-ACYL ANALOGS, ARCH. TOXICOL. 59(3):180-185,1986 > 0 > 0 > 0 > 0 > 268.26407 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 Cl 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 6 1 0 13 14 1 0 14 15 1 0 15 4 2 0 15 16 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Clc1cc2Oc3cc(Cl)c(Cl)cc3Oc2cc1Cl > 1746-01-6 > VITIC > 0 > TETRACDIB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 321.97096 > TRAIN $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 7.5805 -4.2220 0.0000 O 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 5.9888 -2.0397 0.0000 O 0 0 4.0102 -3.2959 0.0000 C 0 0 3.5241 -4.3930 0.0000 O 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 S 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6281 -2.2462 0.0000 N 0 0 -1.1385 -3.3418 0.0000 O 0 0 -2.6375 0.8602 0.0000 C 0 0 -2.8853 2.0344 0.0000 O 0 0 -3.5307 0.0588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > OCC(O)C(O)C(O)C(O)C1SCC(N1N=O)C(=O)O > 92134-97-9 > CCRIS > 0 > . > UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984 > 0 > 1 > 0 > 1 > 312.29693 > CV3 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 4.9397 -5.8525 0.0000 C 0 0 3.9005 -5.2525 0.0000 C 0 0 3.8995 -3.7516 0.0000 C 0 0 2.5997 -3.0012 0.0000 N 0 0 1.3018 -3.7547 0.0000 C 0 0 1.3044 -5.2556 0.0000 C 0 0 0.2666 -5.8580 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6383 -2.0999 0.0000 O 0 0 3.6378 -0.9001 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(=O)O > 57-66-9 > VITIC > 0 > PROBENECI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 285.35925 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > OC(=O)c1ccc(Cl)c(c1)N(=O)O > 96-99-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 203.57984 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 1.4469 -5.2297 0.0000 N 0 0 2.9152 -5.5365 0.0000 C 0 0 3.6607 -4.2349 0.0000 C 0 0 2.6532 -3.1236 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 M END > Clc1cccc(Cl)c1NC2=NCCN2 > 4205-90-7 > CCRIS > 0 > CLONIDINE;CLONIDHBR;CLONIDHCL;CLONIDTOS > NAKAJIMA,M, KITAZAWA,M, FUJIWARA,M, INOUE,H, ASANO,N AND YAMAKAWA,Y,MUTAGENICITY STUDIES OF CLONIDINE, IYAKUHIN KENKYU 27(9):587-605,1996 > 0 > 0 > 0 > 0 > 230.09386 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 6.2394 2.0997 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 3 0 M END > N#CCCC#N > 110-61-2 > VITIC > 0 > SUCCINONI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 80.08796 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 3 0 M END > OC(=O)CN=N#N > 18523-48-3 > CCRIS > 0 > . > MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989 > 0 > 0 > 0 > 0 > 101.06411 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > FC(F)(F)COC=C > 406-90-6 > EPA3 > 1 > FLUROXENE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 126.0771 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.1869 7.2270 0.0000 O 0 0 -6.1876 6.0270 0.0000 N 0 0 -7.2274 5.4279 0.0000 O 0 0 -4.8881 5.2761 0.0000 C 0 0 -3.5873 6.0231 0.0000 C 0 0 -2.2900 5.2700 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -3.5944 3.0231 0.0000 C 0 0 -4.8917 3.7761 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 1 0 17 13 2 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(Nc2ncnc3[nH]cnc23)cc1 > 136112-69-1 > CCRIS > 0 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 258.23609 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > OC(=O)CC(Cl)C(=O)O > NOCAS_M361 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 152.5331 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > Oc1ccc(cc1)C(=O)C=Cc2ccccc2 > 2657-25-2 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 224.25458 > CV1 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Clc1ccccn1 > 109-09-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 113.54496 > CV1 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 O 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 O 0 0 -3.8967 0.7484 0.0000 C 0 0 -3.8948 -0.4516 0.0000 O 0 0 -3.9034 4.9484 0.0000 O 0 0 0.0000 2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 9 2 1 0 9 10 2 0 6 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 11 1 0 19 20 2 0 14 21 1 0 5 22 1 0 M END > CC1=C(O)C(=C(C(=O)C1=O)C2=C(O)C(=C(C)C(=O)C2=O)O)O > 475-54-7 > GENETOX > 0 > OOSPOREIN > REPORT (LSU-5612):14 PP,1978 > 0 > 0 > 0 > 1 > 306.22439 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2364 0.8963 0.0000 C 0 0 -5.1981 1.4978 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 7 1 0 18 19 2 0 19 3 1 0 19 20 1 0 M END > COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N > 2872-48-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 268.26738 > CV2 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 9.0999 1.9500 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 6.4969 2.2508 0.0000 N 0 0 5.4568 2.8494 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 11.6999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 4 12 1 0 12 13 2 0 2 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > CC(CN(CC(C)OC(=O)C)N=O)OC(=O)C > NOCAS_M105 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 246.26032 > CV1 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -4.9316 -0.7519 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 N 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 14 16 1 0 16 4 1 0 16 17 2 0 17 7 1 0 17 11 1 0 M END > Oc1cc2ccc3cccc4ccc(n1)c2c34 > 105360-93-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 219.23806 > CV4 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -2.8773 -3.1970 0.0000 O 0 0 -3.5565 -2.2077 0.0000 N 0 0 -4.7528 -2.3016 0.0000 O 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 3.8511 -2.1286 0.0000 N 0 0 5.0506 -2.0917 0.0000 O 0 0 3.2837 -3.1860 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 14 1 0 13 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2ccc3ccc(c4c5CCCCc5c1c2c34)N(=O)O > 120812-52-4 > CCRIS > 1 > . > FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989 > 0 > 1 > 0 > 0 > 350.36792 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 Si 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > C[Si](C)(C)N[Si](C)(C)C > 999-97-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 161.39275 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 17 19 1 0 19 5 1 0 19 20 2 0 20 2 1 0 M END > Cc1ccc2nc3c(ccc4ccccc34)c(C)c2c1 > 963-89-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 257.3291 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 Cl 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 M END > ClCc1cnc(Cl)nc1Cl > 7627-38-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 197.44972 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.0312 -5.2379 0.0000 C 0 0 -5.4984 -5.5497 0.0000 S 0 0 -6.2484 -4.2507 0.0000 C 0 0 -5.2447 -3.1360 0.0000 C 0 0 -7.7381 -4.0910 0.0000 N 0 0 -8.2246 -2.9941 0.0000 O 0 0 -8.4452 -5.0606 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 11 1 0 14 16 1 0 16 17 2 0 16 18 1 0 7 19 2 0 19 3 1 0 M END > COc1cccc(NC(=O)c2csc(c2)N(=O)O)c1 > 146795-27-9 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 280.29967 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 2 1 0 18 7 2 0 M END > Nc1ccc(O)c2C(=O)c3ccccc3C(=O)c12 > 116-85-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 239.22616 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > c1ccc(cc1)c2ccccc2 > 92-52-4 > VITIC > 0 > BIPHENYL;DR0038586 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 154.2078 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.2364 -0.8963 0.0000 O 0 0 5.2002 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2Oc3cc(ccc3Oc2c1)N(=O)O > 71400-33-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 278.2176 > CV3 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -4.0278 3.3262 0.0000 O 0 0 -3.3300 2.3500 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -1.2830 3.5922 0.0000 O 0 0 -0.8800 1.2400 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 2 1 0 24 19 1 0 M END > OC1C(O)c2cc3c(ccc4ccccc34)cc2c5ccccc15 > 105453-67-6 > CCRIS > 1 > . > PLATT,KL, SCHOLLMEIER,M, FRANK,H AND OESCH,F, STEROSELECTIVEMETABOLISM OF DIBENZ[A,H]ANTHRACENE TO TRANS-DIHYDRODIOLS AND THEIR ACTIVATIONTO BACTERIAL MUTAGENS, ENVIRON. HEALTH PERSPECT. 88:37-41, 199 0 > 1 > 1 > 0 > 1 > TRAIN > 312.36124 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 8 1 0 17 18 1 0 18 3 1 0 18 19 2 0 M END > CCC1=C(O)C(=O)c2c(O)c(O)c(O)c(O)c2C1=O > 517-82-8 > CCRIS > 1 > ECHINOCHM;ECHINOCHR;HISTOCHRO > LEBEDEV,AV LEVITSKAYA,EL TIKHONOVA,EV AND IVANOVA,MV, ANTIOXIDANTPROPERTIES, AUTOOXIDATION, AND MUTAGENIC ACTIVITY OF ECHINOCHROME A COMPAREDWITH ITS ETHERIFIED DERIVATIVE, BIOCHEMISTRY (MOSCOW, RUSS. FED.) 66(8):885-893,2001 > 0 > 0 > 0 > 1 > 266.20359 > CV1 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1CNCCN1 > 110-85-0 > VITIC > 0 > 72-70;PIPERAHCL;PIPERAZHI;PIPERAZPH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 86.1356 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.2391 3.1845 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 2.5595 0.2893 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 0.0890 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 -2.2924 -0.4674 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 4 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 2 1 0 20 12 2 0 M END > Cc1nc2C(=O)C=CC(=O)c2c3[nH]c4ccccc4c13 > 138580-44-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 262.26279 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.3396 -3.5967 0.0000 O 0 0 0.2613 -3.5999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc2c(cccc2c1)N(=O)O > 54755-20-3 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 0 > 0 > 0 > 189.21053 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.6807 2.4138 0.0000 C 0 0 1.4672 3.2954 0.0000 C 0 0 0.0000 3.6073 0.0000 O 0 0 -1.4672 3.2954 0.0000 C 0 0 -2.6808 2.4137 0.0000 C 0 0 -3.4308 1.1147 0.0000 O 0 0 -3.5875 -0.3771 0.0000 C 0 0 -3.1240 -1.8037 0.0000 C 0 0 -2.1203 -2.9184 0.0000 O 0 0 -0.7500 -3.5285 0.0000 C 0 0 0.7500 -3.5285 0.0000 C 0 0 2.1203 -2.9184 0.0000 O 0 0 3.1240 -1.8036 0.0000 C 0 0 3.5875 -0.3771 0.0000 C 0 0 3.4307 1.1147 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 1 1 0 M END > C1COCCOCCOCCOCCO1 > 33100-27-5 > EPA1 > 0 > 15CROWN5 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 220.2628 > CV1 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0969 0.4636 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > CC(C)NCC(O)COc1ccccc1CC=C > 13707-88-5 > CCRIS > 0 > ALPRENOLO;ALPRENHCL > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > 0 > 0 > 0 > 249.34862 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.8773 -3.1970 0.0000 O 0 0 -3.5565 -2.2077 0.0000 N 0 0 -4.7528 -2.3016 0.0000 O 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 14 1 0 M END > ON(=O)c1ccc2ccc3cccc4c5ccccc5c1c2c34 > 91259-16-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 299.32271 > CV4 $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.8969 0.4545 0.0000 S 0 0 5.2216 0.0237 0.0000 O 0 0 5.2178 1.5245 0.0000 C 0 0 6.2551 2.1278 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 P 0 0 -2.3421 -3.1476 0.0000 S 0 0 -1.3070 -5.2502 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6103 -7.1988 0.0000 C 0 0 -1.3034 -2.2194 0.0000 O 0 0 -2.6025 -1.4678 0.0000 C 0 0 -2.6021 -0.2678 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 24 1 0 M END > CCOP(=S)(OCC)SC1OCCOC1SP(=S)(OCC)OCC > 78-34-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 456.53876 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 6 10 1 0 2 11 1 0 M END > CC(=CCCC(=CCO)C)C > 106-24-1 > CCRIS > 0 > GERANIOL > KONO,M, YOSHIDA,Y, ITAYA,Y, SHIMOBO,K, YOSHIKAWA,K, TERASHITA,T ANDSHISHIYAMA,J, ANTIMICROBIAL ACTIVITY AND MUTAGENICITY OF ALLYL ISOTHIOCYANATESAND SEVERAL ESSENTIAL OILS FROM SPICES, KINKI DAIGAKU N OGAKUBU KIYO 28:11-19,1995 > 0 > 0 > 0 > 0 > 154.24932 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > ON(=O)c1cc(Cl)ccc1Cl > 89-61-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 194.0154 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.5030 2.7388 0.0000 N 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 2 1 0 14 6 2 0 M END > Nc1cccc2Cc3ccccc3c12 > 7083-63-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 181.23314 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 3.0163 -2.1439 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -6.2586 0.1953 0.0000 O 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -1.5465 -1.4850 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 6.2601 -0.1538 0.0000 O 0 0 4.1100 -1.2500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 0 6 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 2 1 0 M END > CC12CCC3C(CCC4CC(O)CCC34C)C1CCC(=O)N2 > 39932-99-5 > CCRIS > 0 > . > VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CATSOULACOS,P, MUTAGENICACTIVITY OF THE ANTITUMOUR AGENT HOMO-AZA-STEROIDAL ESTER OFP-N,N-BIS(2-CHLOROETHYL) AMINOPHENOXYACETIC ACID (NSC 294859) IN THESALMONE LLA/MICROSOME ASSAY, MUTAGENESIS 8(5):431-435, 1993 > 0 > 0 > 0 > 0 > 305.45494 > CV1 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 1.9500 0.0000 O 0 0 5.4608 1.3502 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 Cl 0 0 7.8030 -1.5008 0.0000 C 0 0 9.1038 -2.2494 0.0000 C 0 0 9.1063 -3.4494 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 M END > OCCCNP(=O)(O)N(CCCl)CCCl > 4465-94-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 279.10124 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > OCC(Cl)(Cl)Cl > 115-20-8 > GENETOX > 1 > TRICLETHA > PROC NATL ACAD SCI USA 72:5135-5139,1975 > 0 > 0 > 0 > 0 > 149.40361 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 6 2 0 14 9 1 0 M END > CCCCNc1snc2ccccc12 > 149862-55-5 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 206.30726 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > O=CNc1ccccc1 > 103-70-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 121.13658 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 C 0 0 -9.0951 4.9462 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 12 1 0 9 20 1 0 20 21 2 0 21 6 1 0 M END > CCCCOc1ccc(C=Nc2ccc(CC)cc2)cc1 > 29743-15-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 281.39202 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 4 1 0 10 11 2 0 8 12 1 0 M END > CC(C)C1=CC(=O)C(=CC1=O)C > 490-91-5 > EPA1 > 0 > DR9502016 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 164.20108 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 6 9 1 0 M END > OC1OC(=O)C(=C1Cl)Cl > 766-40-5 > CCRIS > 1 > . > HYTTINEN,JMT, NIITTUYKOSKI,M AND JANSSON,K,LACK OF UNIFORMITY IN THEMUTATIONAL SPECTRA OF CHLOROHYDROXYFURANONES IN SALMONELLA TYPHIMURIUM STRAINTA100, MUTAGENESIS 10(4):321-323, 1995 > 0 > 1 > 0 > 1 > 168.96288 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Fc1ccc2ncccc2c1 > 396-30-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 147.14904 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 2 0 11 4 1 0 M END > ON(=O)c1ccc(C=C)cc1 > 100-13-0 > CCRIS > 1 > . > MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987 > 0 > 1 > 0 > 0 > 151.16256 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 8.5160 -2.9424 0.0000 C 0 0 7.3222 -3.0635 0.0000 O 0 0 6.4437 -1.8466 0.0000 C 0 0 6.9354 -0.7520 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 O 0 0 2.7343 -2.9815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5878 0.0000 C 0 0 3.2235 1.6679 0.0000 C 0 0 3.6446 3.1076 0.0000 C 0 0 5.1019 3.4627 0.0000 C 0 0 6.1382 2.3782 0.0000 C 0 0 5.7171 0.9385 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 1 0 15 5 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > COC(=O)c1occ(c2ccccc2)c1c3ccccc3 > 52101-36-7 > CCRIS > 0 > . > ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986 > 0 > 0 > 0 > 0 > 278.30196 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 N 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 M END > CN=N(C)O > 25843-45-2 > EPA2 > 1 > AZOXYMETH > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 76.09772 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > CCC(=O)OCc1ccc(cc1)N(=O)O > 30039-44-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 211.21452 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 7 15 1 0 15 16 2 0 15 17 1 0 M END > CCC(C)c1cc(cc(c1O)N(=O)O)N(=O)O > 88-85-7 > EPA2 > 0 > DINOSEB > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 244.24444 > CV5 $$$$ SciTegic02060916132D 41 42 0 0 0 0 999 V2000 10.1543 3.1302 0.0000 C 0 0 9.1163 3.7323 0.0000 C 0 0 7.8146 2.9853 0.0000 O 0 0 6.5163 3.7382 0.0000 C 0 0 6.5191 4.9382 0.0000 O 0 0 5.2146 2.9912 0.0000 C 0 0 3.9164 3.7442 0.0000 C 0 0 2.6146 2.9972 0.0000 C 0 0 1.3164 3.7502 0.0000 S 0 0 0.2756 3.1529 0.0000 C 0 0 5.2081 1.4904 0.0000 N 0 0 3.9055 0.7449 0.0000 C 0 0 2.8687 1.3490 0.0000 O 0 0 3.8990 -0.7560 0.0000 C 0 0 2.5973 -1.5030 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8916 -4.9570 0.0000 Cl 0 0 -3.8999 -0.7576 0.0000 C 0 0 -5.1972 -1.5122 0.0000 C 0 0 -6.2387 -0.9161 0.0000 Cl 0 0 5.1973 -1.5091 0.0000 N 0 0 6.4990 -0.7621 0.0000 C 0 0 6.5018 0.4379 0.0000 O 0 0 7.7972 -1.5151 0.0000 C 0 0 7.7944 -2.7151 0.0000 N 0 0 9.0990 -0.7681 0.0000 C 0 0 10.3972 -1.5212 0.0000 C 0 0 11.6993 -0.7765 0.0000 C 0 0 12.9953 -1.5317 0.0000 C 0 0 12.9893 -3.0317 0.0000 C 0 0 14.0261 -3.6359 0.0000 F 0 0 11.6872 -3.7765 0.0000 C 0 0 10.3912 -3.0212 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 22 26 1 0 26 27 1 0 27 28 1 0 14 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 38 40 1 0 40 41 2 0 41 35 1 0 M END > CCOC(=O)C(CCSC)NC(=O)C(Cc1cccc(c1)N(CCCl)CCCl)NC(=O)C(N)Cc2ccc(F)cc2 > 83996-50-3 > EPA1 > 1 > AMBAMUSTI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 629.61376 > CV3 $$$$ SciTegic02060916132D 13 16 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.3115 2.9665 0.0000 C 0 0 -1.8032 3.1233 0.0000 S 0 0 -2.4133 1.7530 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.4133 -1.7530 0.0000 C 0 0 -1.8032 -3.1233 0.0000 S 0 0 -0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 4 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 2 1 0 13 9 1 0 M END > O1C2C1c3cscc3c4cscc24 > 23102-68-3 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 0 > 0 > 1 > 206.28404 > CV1 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.1977 2.9828 0.0000 C 0 0 -6.2400 3.5774 0.0000 O 0 0 -5.1903 1.4820 0.0000 O 0 0 -6.4859 0.7245 0.0000 C 0 0 -6.4801 -0.4755 0.0000 C 0 0 -7.5283 1.3190 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 9 24 2 0 24 25 1 0 25 26 2 0 26 7 1 0 26 27 1 0 M END > CC(C)OC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC(C)C)ccc1N > 62895-88-9 > CCRIS > 0 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 0 > 370.44213 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -2.1368 -3.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 1 0 15 2 1 0 15 16 1 0 M END > OC1C=Cc2c(ccc3cccnc23)C1O > 113163-21-6 > CCRIS > 1 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 0 > 0 > 1 > 213.23193 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 N 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 2 0 16 17 1 0 17 4 1 0 17 18 2 0 18 1 1 0 M END > c1ccc2cc3c(ccc4ccncc34)cc2c1 > 25082-33-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 229.27593 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 2 1 0 17 6 2 0 M END > Oc1cccc2Cc3cccc(O)c3C(=O)c12 > 1143-38-0 > VITIC > 0 > DITHRANOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.2274 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 2 1 0 12 6 1 0 M END > Nc1cccc2cccc(N)c12 > 479-27-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 158.1998 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > CC(=O)c1cccn1N(=O)O > 158366-45-1 > CCRIS > 1 > . > WANG,CJ, LIN,YL AND LIN,JK, MUTAGENICITY AND CYTOTOXICITY OFNITROPYRROLE COMPOUNDS DERIVED FROM THE REACTION OF 2-ACETYLPYRROLE WITHNITRITE, FOOD CHEM. TOXICOL. 32(9):839-844, 1994 > 0 > 1 > 0 > 0 > 156.13932 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > SCc1ccccc1 > 100-53-8 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEAL TH LAW, (SUPPL),1997 > 0 > 0 > 0 > 0 > 124.20342 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 N 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4989 4.9473 0.0000 O 0 0 -7.5380 3.1475 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > Nc1ccc(c2ccc(cc2N)N(=O)O)c(c1)N(=O)O > 133561-39-4 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TY PHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991 > 0 > -1 > 0 > 0 > 278.26396 > CV4 $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 -5.2018 2.7678 0.0000 O 0 0 -4.1599 2.1724 0.0000 C 0 0 -4.1599 0.6471 0.0000 C 0 0 -5.1807 0.0162 0.0000 Br 0 0 -2.8657 0.0000 0.0000 C 0 0 -1.5253 0.6471 0.0000 C 0 0 -1.5253 2.1724 0.0000 C 0 0 -0.2311 2.9351 0.0000 O 0 0 1.0400 2.1724 0.0000 C 0 0 2.3804 2.9351 0.0000 C 0 0 2.3895 4.1350 0.0000 Br 0 0 3.6746 2.1724 0.0000 C 0 0 4.7165 2.7678 0.0000 O 0 0 3.6746 0.6471 0.0000 C 0 0 4.6954 0.0162 0.0000 Br 0 0 2.3804 0.0000 0.0000 C 0 0 1.0400 0.6471 0.0000 C 0 0 -0.2311 0.0000 0.0000 C 0 0 1.1324 -0.6471 0.0000 O 0 0 1.0169 -2.1493 0.0000 S 0 0 0.7952 -3.3286 0.0000 O 0 0 2.1359 -1.7159 0.0000 O 0 0 -0.3698 -2.5191 0.0000 C 0 0 -1.0400 -3.8826 0.0000 C 0 0 -2.5422 -3.9750 0.0000 C 0 0 -3.3742 -2.7502 0.0000 C 0 0 -2.7040 -1.3866 0.0000 C 0 0 -1.2018 -1.2711 0.0000 C 0 0 -2.8657 2.9351 0.0000 C 0 0 -2.8749 4.1350 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 9 1 0 17 18 1 0 18 6 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 18 1 0 28 23 1 0 7 29 2 0 29 2 1 0 29 30 1 0 M END > Oc1c(Br)cc2c(Oc3c(Br)c(O)c(Br)cc3C24OS(=O)(=O)c5ccccc45)c1Br > 42522-72-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 683.94422 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CC(=O)Nc1ccc(C)cc1 > 103-89-9 > EPA3 > 1 > ACETOLUIP > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 149.18974 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 1.1878 -3.7464 0.0000 C 0 0 1.6575 -5.1710 0.0000 C 0 0 0.6588 -6.2902 0.0000 C 0 0 -0.8098 -5.9848 0.0000 C 0 0 -1.2796 -4.5603 0.0000 C 0 0 -0.2809 -3.4412 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 11 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > Nc1ncnc2c1ncn2C(c3ccccc3)c4ccccc4 > 122365-34-8 > CCRIS > 1 > . > GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993 > 0 > 0 > 0 > 0 > 301.3452 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 C 0 0 1.3063 4.9494 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 9 1 0 18 19 2 0 M END > OCC1OC(CC1O)N2C=C(C=CBr)C(=O)NC2=O > 69304-47-8 > CCRIS > 0 > . > MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-F ORSCH.38(12):1820-1824, 1988 > 0 > 0 > 0 > 0 > 333.13531 > CV4 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 6.2321 -3.6062 0.0000 O 0 0 5.1933 -1.5053 0.0000 C 0 0 6.4911 -0.7530 0.0000 C 0 0 6.4885 0.7470 0.0000 C 0 0 5.1881 1.4948 0.0000 C 0 0 3.8904 0.7425 0.0000 C 0 0 3.8930 -0.7575 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4837 -8.2663 0.0000 C 0 0 6.4785 -9.7663 0.0000 C 0 0 5.1769 -10.5118 0.0000 C 0 0 3.8804 -9.7573 0.0000 C 0 0 3.8856 -8.2573 0.0000 C 0 0 5.1717 -12.0126 0.0000 C 0 0 5.1675 -13.2126 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 2 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 3 0 M END > O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccc(cc3)C#N > 220168-52-5 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 372.37344 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 1.3751 3.8801 0.0000 C 0 0 2.3406 5.0280 0.0000 C 0 0 1.9829 6.4829 0.0000 C 0 0 2.8483 7.3143 0.0000 O 0 0 3.7308 4.4644 0.0000 C 0 0 3.6243 2.9682 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 2 3 16 10 1 0 9 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 M END > Nc1nc(O)c2ncn(C3CC(CO)C=C3)c2n1 > 118353-05-2 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y90 > 0 > 0 > 0 > 0 > 247.25322 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 4.0559 -4.4284 0.0000 C 0 0 3.0239 -3.8160 0.0000 O 0 0 3.0410 -2.3153 0.0000 C 0 0 4.0871 -1.7275 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 0.4521 -3.4973 0.0000 O 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 O 0 0 1.7503 2.9537 0.0000 C 0 0 2.8013 3.5328 0.0000 C 0 0 0.6959 3.5265 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 2 3 20 21 1 0 21 5 1 0 21 14 2 0 M END > COC(=O)c1c(O)c2ccccc2c3OC(C)(C)C=Cc13 > 55481-88-4 > CCRIS > 1 > MOLLUGIN > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 0 > 0 > 0 > 284.30654 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 M END > CC(C)(C)OC(=O)C=C > 1663-39-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 128.16898 > CV4 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 2.6015 2.7002 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.9150 -3.7418 0.0000 C 0 0 3.9291 -5.2417 0.0000 C 0 0 5.2351 -5.9795 0.0000 C 0 0 6.5271 -5.2174 0.0000 C 0 0 6.5131 -3.7175 0.0000 C 0 0 5.2071 -2.9797 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1965 1.5005 0.0000 S 0 0 6.2361 0.9011 0.0000 O 0 0 5.1961 2.7005 0.0000 O 0 0 6.2355 2.1010 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 3 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 15 23 1 0 23 24 2 0 24 2 1 0 24 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 M END > Nc1c2C(=O)c3ccccc3C(=O)c2c(NC4CCCCC4)cc1S(=O)(=O)O > 4368-56-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 400.44819 > CV4 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 3.8167 -8.2201 0.0000 C 0 0 4.5250 -7.2514 0.0000 C 0 0 3.9195 -5.8781 0.0000 C 0 0 4.8054 -4.6666 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8742 0.0000 O 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 4.2567 0.5878 0.0000 C 0 0 3.2235 1.6679 0.0000 C 0 0 3.6446 3.1076 0.0000 C 0 0 5.1019 3.4627 0.0000 C 0 0 6.1382 2.3782 0.0000 C 0 0 5.7171 0.9385 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 8 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 > NOCAS_M160 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 324.3737 > CV4 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 M END > OC(CBr)C(O)C(O)C(O)CBr > 10318-26-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 307.96508 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 N 0 0 4.9326 -0.8949 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 -3.9072 -2.7019 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 2 0 13 5 1 0 13 14 1 0 14 15 2 0 15 3 1 0 15 16 1 0 16 17 1 0 M END > CCc1nc2ccc(NC)c(C)c2nc1CC > 161697-01-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 229.32076 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 4.9292 -5.8600 0.0000 Br 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CC(C)(Br)C(=O)NCc1ccccc1 > 60110-37-4 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 0 > 256.13896 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 M END > COP(=O)OC > 868-85-9 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 110.04894 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > NC(=O)NO > 127-07-1 > EPA1 > 1 > HYDROXURE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 76.05466 $$$$ SciTegic02060916132D 30 30 0 0 0 0 999 V2000 14.0386 -0.8781 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 13.0023 -2.6796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -5.2156 -10.4976 0.0000 C 0 0 -5.2187 -11.9984 0.0000 C 0 0 -6.2588 -12.5969 0.0000 C 0 0 -4.1805 -12.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 M END > CC(C)CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC(C)C > 28553-12-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 418.60927 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 6.1467 -1.8742 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 3.3615 1.3842 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 2 0 12 2 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > Cn1cnc(c2ccccc2)c1N(=O)O > 14953-63-0 > CCRIS > 1 > . > EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988 > 0 > 0 > 0 > 0 > 205.21324 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.6640 1.9910 0.0000 C 0 0 -4.7022 0.7916 0.0000 N 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 1.7466 4.1537 0.0000 O 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 M END > CNc1ccc2ccc3ccc(O)cc3c2c1 > 98033-23-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 223.26981 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 4.1059 -5.6350 0.0000 O 0 0 4.8111 -4.6641 0.0000 N 0 0 6.0045 -4.7897 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 C 0 0 3.3615 1.3842 0.0000 O 0 0 5.6819 1.0557 0.0000 C 0 0 5.9267 2.2304 0.0000 Br 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 6 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 11 18 1 0 18 4 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > ON(=O)c1oc(C(=O)CBr)c(c2ccccc2)c1c3ccccc3 > 93261-88-2 > CCRIS > 1 > . > ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986 > 0 > 1 > 0 > 0 > 388.21206 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -5.2118 0.7566 0.0000 C 0 0 -6.2490 1.3600 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 1 0 15 16 2 0 16 6 1 0 10 17 1 0 M END > CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C > 91-44-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 231.29028 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 12 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2cccc(Cl)c2 > 146795-39-3 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 284.71875 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 4 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 2 1 0 18 19 1 0 M END > Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1O > 602-64-2 > EPA1 > 1 > ANTHRAGOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 256.21031 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Oc1cc(Cl)cc(Cl)c1 > 591-35-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 163.00136 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.0556 3.5932 0.0000 Cl 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > ClCc1c2ccccc2cc3ccccc13 > 24463-19-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 226.70084 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -0.2651 3.9820 0.0000 C 0 0 -1.3069 3.3864 0.0000 C 0 0 -2.3434 3.9911 0.0000 C 0 0 -1.3126 1.8857 0.0000 C 0 0 -2.6437 1.1277 0.0000 C 0 0 -2.6437 -0.3882 0.0000 C 0 0 -1.3126 -1.1462 0.0000 C 0 0 -1.3090 -2.3462 0.0000 C 0 0 0.0000 -0.3882 0.0000 C 0 0 0.0000 1.1277 0.0000 C 0 0 0.9429 2.0521 0.0000 C 0 0 2.4219 1.7563 0.0000 C 0 0 3.1651 2.6985 0.0000 C 0 0 3.0874 0.3143 0.0000 C 0 0 4.2871 0.2858 0.0000 O 0 0 2.3849 -1.0353 0.0000 C 0 0 0.8689 -1.3311 0.0000 C 0 0 0.6840 -2.8471 0.0000 C 0 0 -0.3653 -3.4291 0.0000 O 0 0 2.0706 -3.4942 0.0000 C 0 0 1.1495 -4.2633 0.0000 C 0 0 3.2093 -3.8728 0.0000 O 0 0 3.1059 -2.4034 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 3 17 9 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 23 16 1 0 M END > CC(=C)C1CCC(=C)C2C1C=C(C)C(=O)C3=C2C(=O)C(C)(O)C3 > 103630-35-9 > CCRIS > 0 > . > ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987 > 0 > 0 > 0 > 0 > 312.40275 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCCCBr > 109-65-9 > CCRIS > 1 > BUTYLBROM > SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977 > 0 > 1 > 0 > 1 > 137.01826 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Cc1cc(C)c(C)cc1C > 95-93-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 134.21816 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 1 0 13 14 2 0 14 2 1 0 13 15 1 0 15 16 2 0 15 17 1 0 M END > Nc1cc(N)c(c2ccccc2)c(c1)N(=O)O > 136861-01-3 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TY PHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991 > 0 > 1 > 0 > 0 > 231.25052 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.0312 -5.2379 0.0000 C 0 0 -5.4984 -5.5497 0.0000 S 0 0 -6.2484 -4.2507 0.0000 C 0 0 -5.2447 -3.1360 0.0000 C 0 0 -7.7381 -4.0910 0.0000 N 0 0 -8.2246 -2.9941 0.0000 O 0 0 -8.4452 -5.0606 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 11 1 0 14 16 1 0 16 17 2 0 16 18 1 0 7 19 2 0 19 3 1 0 M END > CCc1cccc(NC(=O)c2csc(c2)N(=O)O)c1 > 146795-32-6 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 278.32685 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 Se 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 O 0 0 -7.7817 -2.7212 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 15 8 1 0 6 16 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc([Se]c2ccc(OC)cc2)cc1 > 22216-66-6 > CCRIS > 1 > . > MASLAT,AO AND KHALIL,AM, MUTAGENIC EFFECTS OF TWO SUSPECTEDANTICARCINOGENIC ORGANOSELENIUM COMPOUNDS IN SALMONELLA TYPHIMURIUM, TOXICOL.ENVIRON. CHEM. 33(1-2):23-29, 1991 > 0 > -1 > 0 > 0 > 293.21976 > CV5 $$$$ SciTegic02060916132D 13 16 0 0 0 0 999 V2000 0.0000 2.7300 0.0000 N 0 0 1.3400 1.9600 0.0000 C 0 0 -1.3400 1.9600 0.0000 C 0 0 -1.3400 0.4300 0.0000 C 0 0 -2.6900 -0.3200 0.0000 C 0 0 -2.6900 -1.8500 0.0000 C 0 0 -1.3400 -2.6200 0.0000 C 0 0 0.0000 -1.8500 0.0000 C 0 0 1.3400 -2.6200 0.0000 C 0 0 2.6900 -1.8500 0.0000 C 0 0 2.6900 -0.3200 0.0000 C 0 0 1.3400 0.4300 0.0000 C 0 0 0.0000 -0.3200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 2 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > N1C2C1c3cccc4cccc2c34 > NOCAS_M248 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 167.20656 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 0.0000 -2.5190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4670 3.0404 0.0000 N 0 0 3.5033 3.6454 0.0000 O 0 0 1.4251 3.6357 0.0000 O 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 5.0406 -2.5529 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 14 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1ccc2c(c1)C(=O)c3cc(cc(c23)N(=O)O)N(=O)O > 129-79-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 321.24233 > CV1 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -6.4988 7.2101 0.0000 C 0 0 -6.5006 6.0101 0.0000 C 0 0 -5.2025 5.2568 0.0000 O 0 0 -5.2049 3.7560 0.0000 C 0 0 -6.2452 3.1579 0.0000 O 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 11 1 0 17 18 2 0 18 8 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CCOC(=O)COc1ccc2C(=O)C=C(Oc2c1)c3ccccc3 > 119-41-5 > EPA1 > 0 > EFLOXATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 324.32734 > CV5 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 N 0 0 -9.1517 0.8676 0.0000 C 0 0 -10.1554 1.9823 0.0000 C 0 0 -9.4054 3.2814 0.0000 N 0 0 -7.9382 2.9695 0.0000 C 0 0 -5.2029 2.9939 0.0000 C 0 0 -3.9042 3.7446 0.0000 C 0 0 -3.9048 5.2446 0.0000 C 0 0 -5.2041 5.9941 0.0000 C 0 0 -5.2046 7.1941 0.0000 Cl 0 0 -6.5029 5.2436 0.0000 C 0 0 -6.5023 3.7436 0.0000 C 0 0 -7.3681 3.2433 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 5 23 1 0 23 24 2 0 24 2 1 0 M END > Clc1ccc(COC(Cn2ccnc2)c3ccc(Cl)cc3Cl)cc1 > NOCAS_M318 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 381.6835 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 S 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 M END > c1ccsc1 > 110-02-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 84.13955 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 F 0 0 2.3394 0.1503 0.0000 F 0 0 1.3000 -0.4500 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > CC(F)(F)F > 420-46-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 84.04042 > CV3 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 B 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 6.5030 2.2508 0.0000 O 0 0 7.8039 2.9994 0.0000 C 0 0 7.8069 4.5002 0.0000 C 0 0 9.1078 5.2488 0.0000 C 0 0 9.1102 6.4488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > CCCCOB(OCCCC)OCCCC > 688-74-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 230.15198 > CV1 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 3.5582 3.9032 0.0000 O 0 0 2.7498 3.0164 0.0000 C 0 0 1.4744 3.8060 0.0000 C 0 0 0.0000 4.0816 0.0000 C 0 0 -1.4745 3.8060 0.0000 C 0 0 -2.7498 3.0164 0.0000 C 0 0 -3.6537 1.8193 0.0000 C 0 0 -4.0642 0.3766 0.0000 C 0 0 -3.9258 -1.1170 0.0000 C 0 0 -3.2572 -2.4598 0.0000 C 0 0 -2.1487 -3.4703 0.0000 C 0 0 -0.7500 -4.0122 0.0000 C 0 0 0.7500 -4.0121 0.0000 C 0 0 2.1487 -3.4703 0.0000 C 0 0 2.7804 -4.4905 0.0000 O 0 0 3.2572 -2.4597 0.0000 O 0 0 3.9258 -1.1170 0.0000 C 0 0 4.0642 0.3766 0.0000 C 0 0 3.6537 1.8193 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 M END > O=C1CCCCCCCCCCCC(=O)OCCO1 > 105-95-3 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEAL TH LAW, (SUPPL),1997 > 0 > 0 > 0 > 0 > 270.36454 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 3.8969 2.2508 0.0000 N 0 0 2.8568 2.8494 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CCCN(N=O)C(=N)NN(=O)O > 13010-07-6 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 177.16184 > CV4 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 M END > OC=O > 64-18-6 > VITIC > 0 > FORMATEAL;CAFORMATE;FORMATEPB;FORMATE;DR0005598;FORMATENA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 46.02538 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.5395 1.3388 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.7967 1.4998 0.0000 O 0 0 7.7955 3.0006 0.0000 C 0 0 9.0942 3.7529 0.0000 C 0 0 9.7659 5.0058 0.0000 C 0 0 10.5150 3.7062 0.0000 O 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 7 14 1 0 14 15 2 0 15 4 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 22 1 0 19 25 1 0 25 26 2 0 26 16 1 0 M END > CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC3CO3)cc2 > 76002-91-0 > CCRIS > 1 > . > SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001 > 0 > 1 > 0 > 1 > 358.42813 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -4.9392 -3.1369 0.0000 Cl 0 0 -3.9072 -5.2404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 M END > Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O > 97-23-4 > VITIC > 1 > DICLPHEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 269.1233 > CV3 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Br 0 0 1 2 1 0 M END > CBr > 74-83-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 1 > 94.93852 > CV1 $$$$ SciTegic02060916132D 33 37 0 0 0 0 999 V2000 -5.6621 5.9755 0.0000 C 0 0 -5.6616 4.7755 0.0000 N 0 0 -6.7008 4.1753 0.0000 C 0 0 -4.3620 4.0248 0.0000 C 0 0 -4.3592 2.5248 0.0000 C 0 0 -3.0587 1.7773 0.0000 C 0 0 -1.7613 2.5296 0.0000 C 0 0 -1.7639 4.0297 0.0000 C 0 0 -3.0643 4.7773 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3384 1.3372 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 5.9034 2.5103 0.0000 C 0 0 7.1993 3.2675 0.0000 C 0 0 8.2420 2.6735 0.0000 O 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 14 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 26 1 0 32 33 2 3 33 10 1 0 33 23 1 0 M END > CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)CCCO)C4CCC5=CC(=O)CCC5=C24 > 96346-61-1 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 449.62485 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 C 0 0 1.3070 5.2502 0.0000 C 0 0 2.3470 5.8487 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 11 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 9 1 0 19 20 2 0 M END > OCC1OC(CC1O)N2C=C(CCCCl)C(=O)NC2=O > 97975-05-8 > CCRIS > 0 > . > MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-F ORSCH.38(12):1820-1824, 1988 > 0 > 0 > 0 > 1 > 304.72678 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 M END > CCCC=O > 123-72-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 72.10571 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 7.9173 -7.5254 0.0000 C 0 0 7.5396 -6.3865 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.2296 6.3423 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 11 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 9 1 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 M END > CCCCCC(=O)N=C1SN(C(=O)CCCCC)c2ccc(cc12)N(=O)O > 106532-68-7 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 393.50038 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8942 -1.4964 0.0000 N 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 7 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc2cc(ccc2c1)N(=O)O > 54357-08-3 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 1 > 0 > 0 > 189.21053 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 4 1 0 M END > ON(=O)C1=CC=N(O)C=C1 > 1124-33-0 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 144.12861 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 5 9 1 0 2 10 1 0 M END > ClC(=C(Cl)C(=C(Cl)Cl)Cl)Cl > 87-68-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 260.7608 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 N 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 4 1 0 18 9 1 0 M END > c1ccc2c(c1)ccc3cc4cnccc4cc23 > 25003-82-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 229.27594 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9984 -2.5577 0.0000 Cl 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 7 15 2 0 15 3 1 0 M END > ClNc1ccc2c(Cc3ccccc23)c1 > 61064-66-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 215.67819 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 11 1 0 M END > ON(=O)c1cnc2c(c1)nc3ccccn23 > 98046-75-4 > CCRIS > 1 > . > N'GOY,K, SAINT-RUF,G AND DE MEESTER,C, MUTAGENICITY OF SOMEDERIVATIVES OF DIPYRIDO[1,2-A:3',2'-D]IMIDAZOLES IN SALMONELLA TYPHIMURIUM WITHMETABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 216.19612 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 2 1 0 15 7 2 0 M END > Cc1ccc(C)c2c3ccccc3[nH]c12 > 18028-55-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 195.25971 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.9760 -1.9598 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 2 1 0 15 10 2 0 M END > Cc1cc2ncccc2c3ncn(C)c13 > 92130-56-8 > CCRIS > 0 > . > GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984 > 0 > 0 > 0 > 1 > 197.23584 > CV2 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 3.7791 3.6578 0.0000 C 0 0 3.8644 2.4608 0.0000 C 0 0 2.6200 1.6200 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 0.1001 0.4902 0.0000 C 0 0 -1.2700 2.1600 0.0000 C 0 0 -2.3700 2.6397 0.0000 O 0 0 -0.0280 2.9513 0.0000 C 0 0 1.0551 2.4347 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -2.5400 0.2400 0.0000 O 0 0 -1.4200 -0.7900 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 1.8500 -4.9000 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.6800 -2.2700 0.0000 C 0 0 1.5700 -0.8500 0.0000 O 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 0.1600 -2.8900 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 3 1 0 23 24 2 0 21 25 1 0 25 15 1 0 25 18 1 0 M END > CC=C1CC(C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 > 480-54-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 351.39419 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.3299 -5.2503 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 6 2 0 14 9 1 0 M END > CC(C)CNc1snc2ccccc12 > 712-12-9 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 206.30726 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 0.0000 -2.5190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2C(=O)c3ccccc3c2c1 > 42135-22-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 227.21545 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 13 8 1 0 6 14 2 0 14 2 1 0 M END > Nc1ccc2c(Cc3ccccc23)c1 > 153-78-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 181.23313 > TRAIN $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -9.8789 5.3498 0.0000 C 0 0 -8.8446 5.9583 0.0000 N 0 0 -8.8548 7.1583 0.0000 C 0 0 -7.5383 5.2194 0.0000 C 0 0 -6.2443 5.9781 0.0000 C 0 0 -4.9402 5.2369 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -6.2240 2.9782 0.0000 C 0 0 -7.5281 3.7194 0.0000 C 0 0 -3.6267 2.9927 0.0000 N 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 15 1 0 19 20 2 0 20 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc3[nH]ncc3c2 > 17309-86-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 265.3131 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -1.7780 -5.3267 0.0000 Br 0 0 -2.8131 -4.7196 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > BrCc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 49852-85-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 345.23191 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 -0.4772 -3.7707 0.0000 C 0 0 -1.6708 -3.8940 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 5 15 1 0 15 16 3 0 M END > COC(=O)C(=Cc1oc(cc1)N(=O)O)C#N > 836-37-3 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 224.17021 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -2.1367 1.8928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 2 0 16 2 1 0 M END > Cc1cc(C)c2c(ccc3ccccc23)c1 > 15254-64-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 206.28236 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > Nc1cc(ccc1C(=O)O)N(=O)O > 619-17-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 184.14942 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > CC(O)C(C)O > 513-85-9 > CCRIS > 0 > . > IWATA,T, KOKUBA,S, ARIGA,F, HIRAMATSU,Y, NOSE,T AND AOYAMA,T,MUTAGENICITY OF LENAMPICILLIN HYDROCHLORIDE (KBT-1585)B AND ITS METABOLITES,CHEMOTHERAPY 32(SUPPL. 8):153-160, 1984 > 0 > 0 > 0 > 0 > 90.121 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.2089 -3.2403 0.0000 C 0 0 -1.1982 -2.0403 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7982 -2.0150 0.0000 C 0 0 -5.0910 -1.2526 0.0000 C 0 0 -6.1360 -1.8424 0.0000 O 0 0 -5.0795 -0.0527 0.0000 O 0 0 -3.7006 -0.6045 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 14 1 0 M END > CCC1(CC(=O)O)OCCc2c1[nH]c3c(C)cccc23 > 41340-19-6 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990 > 0 > 0 > 0 > 0 > 273.32696 > CV1 $$$$ SciTegic02060916132D 46 50 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -1.3071 -9.7511 0.0000 C 0 0 -2.6049 -10.5032 0.0000 C 0 0 -2.6026 -12.0032 0.0000 C 0 0 -1.3024 -12.7512 0.0000 C 0 0 -0.0045 -11.9991 0.0000 C 0 0 -0.0068 -10.4991 0.0000 C 0 0 -1.2969 -14.2520 0.0000 N 0 0 0.0051 -14.9985 0.0000 N 0 0 0.0105 -16.4993 0.0000 C 0 0 1.3107 -17.2474 0.0000 C 0 0 1.3131 -18.7474 0.0000 C 0 0 0.0153 -19.4994 0.0000 C 0 0 0.0172 -20.6994 0.0000 O 0 0 -1.2850 -18.7515 0.0000 C 0 0 -1.2874 -17.2515 0.0000 C 0 0 -2.5851 -19.5013 0.0000 C 0 0 -3.6244 -18.9015 0.0000 O 0 0 -2.5853 -20.7013 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0983 3.7436 0.0000 S 0 0 -10.1379 3.1442 0.0000 O 0 0 -9.0979 4.9436 0.0000 O 0 0 -10.1372 4.3440 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 30 32 1 0 32 33 2 0 32 34 1 0 6 35 1 0 35 36 2 3 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 40 43 1 0 43 44 2 0 43 45 2 0 43 46 1 0 M END > Nc1cc(N)c(cc1N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)c(c4)C(=O)O)N=Nc5ccc(cc5)S(=O)(=O)O > 3811-71-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 636.63726 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2709 -1.9497 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 2 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CN1(O)CCC(=CC1)c2ccccc2 > 95969-40-7 > CCRIS > 0 > MPTP-NO > CASHMAN,JR, MUTAGENICITY OF MPTP(1-METHYL-4-PHENYL-1,2,3,6-TETRAHYDROPYRIDINE) AND ITS METABOLITES, TOXICOLOGY43(2):173-182, 1987 > 0 > 0 > 0 > 0 > 191.26948 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -4.9399 3.1477 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -3.9042 4.9495 0.0000 O 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.9017 -3.7496 0.0000 C 0 0 -3.9042 -4.9495 0.0000 O 0 0 -4.9399 -3.1477 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 5 1 0 24 13 2 0 M END > CC(=O)Nc1ccc(NC(=O)C)c2C(=O)c3ccccc3C(=O)c12 > 6534-28-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 322.31475 $$$$ SciTegic02060916132D 29 35 0 0 0 0 999 V2000 -5.4356 -2.9832 0.0000 C 0 0 -5.4452 -1.7832 0.0000 O 0 0 -4.1500 -1.0200 0.0000 C 0 0 -2.7100 -1.8500 0.0000 C 0 0 -1.2800 -1.0200 0.0000 C 0 0 0.2600 -1.4900 0.0000 N 0 0 0.9400 -0.2400 0.0000 C 0 0 2.3900 -0.3200 0.0000 C 0 0 3.0600 -1.5200 0.0000 C 0 0 2.3300 -2.8200 0.0000 C 0 0 0.9200 -2.7700 0.0000 C 0 0 0.3112 -3.8041 0.0000 O 0 0 4.3800 -1.8100 0.0000 O 0 0 5.4100 -0.9900 0.0000 C 0 0 5.4200 0.2600 0.0000 C 0 0 4.4400 1.0300 0.0000 C 0 0 3.1200 3.6500 0.0000 C 0 0 0.1100 3.2600 0.0000 N 0 0 -1.2000 2.7200 0.0000 C 0 0 -1.0700 1.2400 0.0000 C 0 0 0.3100 0.8800 0.0000 C 0 0 1.0300 2.1600 0.0000 C 0 0 2.4300 2.1200 0.0000 C 0 0 3.1500 0.8500 0.0000 C 0 0 -1.2800 0.5700 0.0000 C 0 0 -2.7100 1.4100 0.0000 C 0 0 -4.1500 0.5700 0.0000 C 0 0 -5.4410 1.3412 0.0000 O 0 0 -5.4243 2.5411 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 11 12 2 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 7 1 0 21 22 1 0 22 18 1 0 22 23 1 0 23 24 1 0 24 8 1 0 24 16 1 0 21 25 1 0 25 5 2 0 25 26 1 0 26 27 2 0 27 3 1 0 27 28 1 0 28 29 1 0 M END > COc1cc2N3C4C5C(CC3=O)OCC=C6CN7CCC4(C7CC56)c2cc1OC > 357-57-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 394.46353 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 3 1 0 13 14 1 0 M END > CNc1c(C)cc2ncccc2c1N > 83407-42-5 > CCRIS > 0 > . > GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984 > 0 > 0 > 0 > 1 > 187.24102 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > COc1nncc2ccccc12 > 24953-56-8 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 0 > 160.17262 > CV2 $$$$ SciTegic02060916132D 52 54 0 0 0 0 999 V2000 3.5494 4.5994 0.0000 C 0 0 3.8005 3.4260 0.0000 C 0 0 2.6807 2.4138 0.0000 C 0 0 1.4672 3.2954 0.0000 O 0 0 0.0000 3.6073 0.0000 C 0 0 0.0000 4.8073 0.0000 O 0 0 -1.4672 3.2954 0.0000 C 0 0 -1.9553 4.3917 0.0000 C 0 0 -2.6808 2.4137 0.0000 C 0 0 -3.8045 3.4215 0.0000 O 0 0 -3.4963 4.8904 0.0000 C 0 0 -4.6115 5.8935 0.0000 C 0 0 -4.3005 7.3609 0.0000 C 0 0 -4.0230 8.5284 0.0000 C 0 0 -5.6965 6.8681 0.0000 O 0 0 -5.9458 5.6943 0.0000 C 0 0 -2.8741 7.8252 0.0000 C 0 0 -2.6253 8.9992 0.0000 O 0 0 -1.7589 6.8222 0.0000 C 0 0 -0.6178 7.1937 0.0000 C 0 0 -2.0699 5.3548 0.0000 O 0 0 -3.4308 1.1147 0.0000 C 0 0 -4.5720 1.4855 0.0000 C 0 0 -3.5875 -0.3771 0.0000 C 0 0 -5.0890 -0.5319 0.0000 O 0 0 -5.9695 0.6835 0.0000 C 0 0 -5.3548 2.0518 0.0000 O 0 0 -6.2324 3.2683 0.0000 C 0 0 -5.7406 4.3629 0.0000 C 0 0 -7.7247 3.1166 0.0000 C 0 0 -8.3394 1.7483 0.0000 C 0 0 -7.4619 0.5318 0.0000 C 0 0 -7.9537 -0.5628 0.0000 O 0 0 -9.8329 1.5995 0.0000 N 0 0 -10.5336 2.5737 0.0000 C 0 0 -10.3266 0.5058 0.0000 C 0 0 -3.1240 -1.8037 0.0000 C 0 0 -4.1301 -1.1496 0.0000 C 0 0 -3.0606 -3.0020 0.0000 O 0 0 -2.1203 -2.9184 0.0000 C 0 0 -0.7500 -3.5285 0.0000 C 0 0 -0.9995 -4.7023 0.0000 C 0 0 0.7500 -3.5285 0.0000 C 0 0 2.1203 -2.9184 0.0000 N 0 0 2.8257 -3.8892 0.0000 C 0 0 3.1240 -1.8036 0.0000 C 0 0 4.1633 -2.4036 0.0000 C 0 0 3.5875 -0.3771 0.0000 C 0 0 4.7810 -0.5025 0.0000 O 0 0 3.4307 1.1147 0.0000 C 0 0 4.2789 0.2658 0.0000 C 0 0 3.6179 2.3000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 11 1 0 9 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 26 1 0 32 33 1 0 31 34 1 0 34 35 1 0 34 36 1 0 24 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 48 50 1 0 50 3 1 0 50 51 1 0 50 52 1 0 M END > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O > 83905-01-5 > CCRIS > 0 > . > AMACHER,DE, ELLIS,JH,JR, JOYCE,AJ, MUEHLBAUER,PA, TURNER,GN,WAHRENBURG,MG, HOLDEN,HE AND RAY,VA, PRECLINICAL TOXICOLOGY STUDIES WITHAZITHROMYCIN GENETIC TOXICOLOGY EVALUATION, MUTAT. RES. 300(2):79-90 ,1993 > 0 > 0 > 0 > 0 > 748.98448 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > OC(=O)c1cc(Cl)ccc1O > 321-14-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 172.5658 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 2 1 0 10 11 2 0 M END > CC1CN(N=O)C(=O)NC1=O > 62641-67-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 157.12737 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -2.6248 4.0188 0.0000 Cl 0 0 -1.5564 3.4724 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > ClCc1cc2c3ccccc3cc4ccc5cccc1c5c24 > 94500-44-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.78091 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 0.8423 -3.5418 0.0000 C 0 0 1.1031 -2.3704 0.0000 C 0 0 2.2479 -2.0109 0.0000 C 0 0 0.0000 -1.3541 0.0000 C 0 0 0.3672 0.0000 0.0000 C 0 0 -0.3213 1.2853 0.0000 C 0 0 -1.7902 1.5836 0.0000 C 0 0 -2.0994 2.7431 0.0000 C 0 0 -2.9378 0.5738 0.0000 C 0 0 -4.3608 0.9869 0.0000 C 0 0 -5.1640 -0.2295 0.0000 C 0 0 -4.2919 -1.4230 0.0000 C 0 0 -4.6458 -2.5696 0.0000 C 0 0 -2.8689 -0.9181 0.0000 C 0 0 -1.6754 -1.7673 0.0000 C 0 0 -4.8824 2.3916 0.0000 S 0 0 -4.1178 3.3164 0.0000 O 0 0 -6.0656 2.5918 0.0000 O 0 0 -5.3009 3.5163 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 9 1 0 14 15 2 0 15 4 1 0 10 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 M END > CC(C)c1ccc(C)c2c(cc(C)c2c1)S(=O)(=O)O > 6223-35-4 > EPA1 > 0 > GUAIASUL3;GUALENATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 278.36661 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > COc1ccc(cc1)N(=O)O > 100-17-4 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 0 > 155.15126 > CV3 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 1.2963 -2.2453 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.7442 1.2402 0.0000 C 0 0 -7.4942 2.5393 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 5 1 0 19 9 1 0 17 20 2 0 20 10 1 0 20 13 1 0 6 21 1 0 21 1 1 0 21 2 1 0 M END > O1C2C=Cc3c(ccc4c5C=Cc6cccc(cc34)c56)C12 > NOCAS_M212 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 268.30867 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -4.5563 2.3639 0.0000 O 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > O=C1CCCc2c1ccc3c2ccc4ccccc34 > 63642-50-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 246.30316 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Nc1cccc(N)c1 > 108-45-2 > VITIC > 1 > PHENYLENM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 108.14112 > TRAIN $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 9 10 2 0 M END > O=NN1CCN(CC1)N=O > 140-79-4 > EPA2 > 1 > DINITROSP > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 144.13192 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5928 -4.2039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CN(C)(C)Cc1ccccc1 > 56-93-9 > VITIC > 0 > BENZALKON;BZTRIMEAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 151.24868 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -3.6235 4.3591 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.6003 -3.7467 0.0000 C 0 0 3.6404 -4.3452 0.0000 O 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 9 14 1 0 14 15 2 3 15 16 2 0 M END > O=C=Nc1cccc2c(cccc12)N=C=O > 3173-72-6 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 1 > 210.18824 > CV2 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCCCCCCCCCS > 112-55-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 202.39984 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -0.2313 -6.0741 0.0000 C 0 0 -0.2188 -4.8742 0.0000 O 0 0 -1.5100 -4.1100 0.0000 C 0 0 -2.8300 -4.8700 0.0000 C 0 0 -4.1600 -4.1100 0.0000 C 0 0 -4.1600 -2.5400 0.0000 C 0 0 -2.8300 -1.7800 0.0000 C 0 0 -1.5100 -2.5400 0.0000 C 0 0 -0.1100 -1.7000 0.0000 C 0 0 -0.1100 -0.1800 0.0000 C 0 0 0.8700 1.3000 0.0000 N 0 0 0.0000 2.5000 0.0000 C 0 0 0.3750 3.6399 0.0000 O 0 0 -1.5100 2.0200 0.0000 C 0 0 -2.8300 2.7800 0.0000 C 0 0 -4.1600 2.0600 0.0000 C 0 0 -5.6300 2.5000 0.0000 O 0 0 -6.5200 1.3000 0.0000 C 0 0 -5.6300 0.0100 0.0000 O 0 0 -4.1600 0.4900 0.0000 C 0 0 -2.8300 -0.2600 0.0000 C 0 0 -1.5100 0.4900 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 16 2 0 20 21 1 0 21 7 1 0 21 22 2 0 22 10 1 0 22 14 1 0 M END > COc1cccc2c1cc3NC(=O)c4cc5OCOc5c2c34 > 13395-02-3 > EPA1 > 1 > ARISTOLA1 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 293.27354 > CV1 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1CSCCS1 > 505-29-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.23632 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 5.6955 -4.0442 0.0000 N 0 0 4.6488 -3.4572 0.0000 C 0 0 4.6342 -2.2573 0.0000 O 0 0 3.3408 -4.2142 0.0000 C 0 0 1.8408 -4.2089 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.3776 -5.7254 0.0000 C 0 0 4.4239 -6.3130 0.0000 O 0 0 2.3458 -6.3380 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 4 15 1 0 15 16 2 0 15 17 1 0 M END > NC(=O)C1(OC1C(=O)c2ccccc2)C(=O)N > NOCAS_M67 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 234.2081 > CV5 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 8.7703 3.2136 0.0000 C 0 0 7.5703 3.2189 0.0000 C 0 0 6.8133 1.9230 0.0000 C 0 0 5.3125 1.9297 0.0000 C 0 0 4.5555 0.6338 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 1.8383 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -5.3914 -0.5742 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -3.0612 3.3275 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 10 1 0 16 17 1 0 11 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 6 1 0 22 23 2 0 23 8 1 0 23 18 1 0 M END > CCCCCn1cc2CC3C(C=C(C)CN3C)c4cccc1c24 > 101328-75-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 308.46041 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -4.9392 3.1368 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 6 1 0 4 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Cc1cc(Cc2ccc(N)c(C)c2)ccc1N > 838-88-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 226.31682 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 M END > ClC(Cl)(Cl)C=O > 75-87-6 > VITIC > 1 > CHLORAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 147.38774 > CV4 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 O 0 0 19.4998 0.7500 0.0000 C 0 0 20.5393 0.1503 0.0000 O 0 0 19.4998 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > CCCCCCC=CCCCCCCOC(=O)C > 16974-10-0 > CCRIS > 0 > . > ABDEL-GHANI,SB, MARTINEZ-LOPEZ,E, PEREZ-PERTEJO,Y, BAYOUMI,AE,GARCIA-FERNANDEZ,A, BALANA-FOUCE,R AND ORDONEZ,D, CYTOTOXICITY AND MUTAGENICITYOF FOUR INSECT PHEROMONES IN CHO-K1 CELLS, BULL. ENVIRON. C ONTAMIN. TOXICOL.73(6):963-970, 2004 > 0 > 0 > 0 > 0 > 254.4082 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2964 -2.9981 0.0000 S 0 0 0.2576 -3.5988 0.0000 O 0 0 2.3358 -3.5978 0.0000 O 0 0 1.2970 -4.1981 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 6 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > Oc1ccc2c(cccc2c1)S(=O)(=O)O > 135-76-2 > CCRIS > 0 > . > YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995 > 0 > 0 > 0 > 0 > 224.23312 > CV4 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 1.5020 -3.0100 0.0000 C 0 0 1.5000 -1.8100 0.0000 C 0 0 2.8300 -1.0300 0.0000 C 0 0 4.1600 -1.8100 0.0000 C 0 0 5.5000 -1.0300 0.0000 C 0 0 5.5000 0.5000 0.0000 C 0 0 6.5386 1.1011 0.0000 O 0 0 4.1600 1.2700 0.0000 C 0 0 2.8300 0.5000 0.0000 C 0 0 1.5000 1.2700 0.0000 C 0 0 0.1600 0.5000 0.0000 C 0 0 -1.1400 1.2700 0.0000 C 0 0 -2.4800 0.5000 0.0000 C 0 0 -3.8100 1.2700 0.0000 C 0 0 -5.1500 0.5000 0.0000 C 0 0 -6.1886 1.1011 0.0000 O 0 0 -5.1500 -1.0300 0.0000 C 0 0 -3.8100 -1.8100 0.0000 C 0 0 -3.8080 -3.0100 0.0000 O 0 0 -2.4800 -1.0300 0.0000 C 0 0 -1.1400 -1.8100 0.0000 C 0 0 -1.1320 -3.0100 0.0000 O 0 0 0.1600 -1.0300 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 M END > CC1CCCC(=O)CCCCCc2cc(O)cc(O)c2C(=O)O1 > 5975-78-0 > CCRIS > 0 > ZEARALANO > INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981 > 0 > 0 > 0 > 0 > 320.38016 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 7.5307 -5.8571 0.0000 O 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 > 56-53-1 > EPA2 > 0 > DIETHYLST > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 1 > 0 > 268.3502 > TRAIN $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 M END > CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2)N(=O)O > 3025-52-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 300.35559 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Nc1ccc2ncccc2c1 > 580-15-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 144.17321 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > OC(=S)c1ccccc1 > 98-91-9 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 138.18694 > CV5 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5903 -4.5339 0.0000 O 0 0 1.2886 -5.2810 0.0000 C 0 0 1.2848 -6.4810 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 15 17 1 0 17 18 1 0 17 19 1 0 M END > CCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C > 962-58-3 > EPA1 > 1 > DR0034139 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 288.2799 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > COC(C)CCOC(=O)C > 4435-53-4 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 146.18426 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > OCC(O)C(O)C(O)C(O)C(=O)O > 299-28-5 > CCRIS > 0 > SBGLUCONA;CHOLINGLU;FERROGLUC;GLUCONANA;GLUCONATE;FERASTRAL;NSC-93616;PIPERAGLU;GLUCALDRA;KGLUCONAT;GLUCASPNA;STIBOGLNA > FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987 > 0 > 0 > 0 > 0 > 196.15527 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 6.9082 2.4146 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 4.8208 1.3475 0.0000 O 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 5.4418 -8.3431 0.0000 O 0 0 3.5978 -6.8975 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 2 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > CCOC(=O)c1[nH]c2ccccc2c1N=Cc3ccc(O)cc3 > 143603-80-9 > CCRIS > 1 > . > LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICO L. 10(3):151-154,1993 > 0 > 0 > 0 > 0 > 308.33124 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > OC(=O)CNC(=O)c1ccc(cc1)N(=O)O > 2645-07-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 226.18609 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 2 1 0 M END > O=C1NC(=O)NC(=O)N1 > 108-80-5 > EPA3 > 0 > CYANURATE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 129.07422 > CV1 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5545 9.7561 0.0000 S 0 0 -3.5898 10.3629 0.0000 O 0 0 -1.5116 10.3496 0.0000 O 0 0 -2.5468 10.9560 0.0000 O 0 0 1.2964 2.9981 0.0000 S 0 0 2.3353 3.5988 0.0000 O 0 0 0.2570 3.5978 0.0000 O 0 0 1.2959 4.1981 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 9 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 7 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 M END > Oc1ccc2cc(cc(c2c1N=Nc3ccc(cc3)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O > 84030-17-1 > CCRIS > 0 > . > YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995 > 0 > 0 > 0 > 0 > 488.46887 > CV2 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 0.7602 11.0208 0.0000 C 0 0 1.5794 10.1439 0.0000 C 0 0 1.1427 8.7080 0.0000 C 0 0 2.1672 7.6113 0.0000 C 0 0 1.7305 6.1754 0.0000 C 0 0 2.7550 5.0786 0.0000 C 0 0 3.9240 5.3499 0.0000 O 0 0 2.3184 3.6427 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 4.5995 3.2535 0.0000 C 0 0 5.6423 2.6597 0.0000 O 0 0 4.5928 4.4535 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 23 13 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 9 1 0 26 12 1 0 26 27 1 0 9 28 1 0 28 29 2 0 28 30 1 0 M END > CCCCCC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4C3CCC12C)C(=O)C > 1253-28-7 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 414.57751 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 M END > OC1CCCN(C1)N=O > 55556-85-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 130.14509 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 Cl 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 M END > ClCC(=O)c1ccc(Cl)cc1Cl > 4252-78-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 223.4837 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -3.2930 10.3795 0.0000 O 0 0 -2.2584 9.7716 0.0000 N 0 0 -1.2148 10.3640 0.0000 O 0 0 -2.2702 8.2708 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 10 1 0 18 14 2 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > ON(=O)c1ccc(CNc2ncnc3[nH]cnc23)cc1 > 73215-03-9 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 272.26267 > CV4 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -0.8875 -3.6341 0.0000 N 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 2 1 0 16 17 2 0 17 5 1 0 17 9 1 0 M END > Nc1ccc2cccc3c4ccccc4c1c23 > 13177-25-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 217.26524 > CV1 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 C 0 0 -9.0947 5.2471 0.0000 O 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -11.4331 5.4019 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 17 23 1 0 23 24 2 0 24 14 1 0 M END > CC(=O)OCc1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2 > 37797-31-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 326.34651 > CV5 $$$$ SciTegic02060916132D 23 22 0 0 0 0 999 V2000 9.0999 1.9500 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 -0.4500 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 6.5000 2.2507 0.0000 O 0 0 7.7992 3.0020 0.0000 C 0 0 8.8386 2.4023 0.0000 C 0 0 7.7992 4.5028 0.0000 C 0 0 6.7598 5.1025 0.0000 Br 0 0 9.0985 5.2540 0.0000 C 0 0 9.0985 6.4540 0.0000 Br 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 Br 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 4 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 2 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 M END > CC(OP(=O)(OC(C)C(Br)CBr)OC(C)C(Br)CBr)C(Br)CBr > 111712-45-9 > CCRIS > 1 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 0 > 0 > 1 > 739.6905 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -5.2243 -2.3291 0.0000 O 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -2.5134 -2.7038 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 2 0 18 5 1 0 18 19 1 0 19 2 1 0 19 20 1 0 M END > OC1C=Cc2ccc3c(ccc4ccccc34)c2C1O > 64920-32-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.30256 > CV1 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -8.1101 4.1241 0.0000 C 0 0 -6.7980 3.3955 0.0000 O 0 0 -6.7720 1.8949 0.0000 C 0 0 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -2.8950 -0.2914 0.0000 C 0 0 -1.5349 0.5440 0.0000 O 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 -8.1361 5.6247 0.0000 C 0 0 -9.4227 6.3175 0.0000 C 0 0 -9.4673 7.7966 0.0000 C 0 0 -8.2105 8.5777 0.0000 C 0 0 -6.8315 9.3814 0.0000 O 0 0 -6.8921 7.8706 0.0000 C 0 0 -6.8476 6.3916 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 4 1 0 1 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 11 1 0 M END > C(OCC1CCC2OC2C1)C3CCC4OC4C3 > 103946-55-0 > CCRIS > 1 > . > SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002 > 0 > 0 > 0 > 1 > 238.32268 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 3.1809 -1.0256 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 3.3043 1.3227 0.0000 C 0 0 4.8039 1.3557 0.0000 C 0 0 5.5251 2.6709 0.0000 C 0 0 4.7467 3.9532 0.0000 C 0 0 3.2471 3.9201 0.0000 C 0 0 2.5259 2.6049 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CC1(N(O)c2ccccc2C1=O)c3ccccc3 > 57309-27-0 > CCRIS > 0 > . > DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000 > 0 > 0 > 0 > 1 > 239.26922 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 C 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > c1ccc2c(c1)ccc3cc4ccc5ccccc5c4cc23 > 224-41-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 278.34656 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.2178 -1.1383 0.0000 C 0 0 -5.6663 -0.0726 0.0000 O 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.6810 1.1807 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 -1.7815 2.9619 0.0000 O 0 0 -2.5980 3.8412 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 2.2688 -1.0186 0.0000 O 0 0 0.7408 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 O 0 0 -1.6669 -1.0186 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 1 0 15 8 1 0 15 16 2 0 16 3 1 0 M END > COc1cc(OC)c2C3C=COC3Oc2c1 > 135105-89-4 > CCRIS > 1 > . > TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EP OXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991 > 0 > 1 > 0 > 1 > 220.22127 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.6391 -0.6002 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > BrCC(Br)(Br)Br > 630-16-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 345.65328 > CV1 $$$$ SciTegic02060916132D 12 14 0 0 0 0 999 V2000 -2.1100 -2.6900 0.0000 C 0 0 -2.1100 -1.4900 0.0000 N 0 0 -3.3000 -0.8000 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -2.1100 1.2400 0.0000 C 0 0 -0.9200 0.5600 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 1.4500 -0.8000 0.0000 C 0 0 1.4500 0.5600 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 0.2500 1.2400 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 6 1 0 12 10 1 0 M END > CN1=CC=CC2=C1C=CC3OC23 > 142044-37-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 161.20043 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 M END > CNN=NC > 3585-32-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 73.09708 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.9760 -1.9598 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.4327 5.1232 0.0000 N 0 0 1.8257 6.1583 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 3 14 15 3 0 12 16 1 0 16 17 1 0 16 18 1 0 18 2 1 0 18 10 2 0 M END > Cc1cc2ncccc2c3nc(N=N#N)n(C)c13 > 125372-29-4 > CCRIS > 1 > . > WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989 > 0 > 1 > 0 > 0 > 238.248 > CV1 $$$$ SciTegic02060916132D 51 56 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1894 -7.5110 0.0000 C 0 0 -6.4884 -8.2610 0.0000 C 0 0 -7.7875 -7.5110 0.0000 C 0 0 -7.7875 -6.0110 0.0000 C 0 0 -6.4885 -5.2610 0.0000 C 0 0 -9.0872 -8.2614 0.0000 N 0 0 -9.0896 -9.7615 0.0000 C 0 0 -10.3898 -10.5095 0.0000 C 0 0 -11.6877 -9.7574 0.0000 N 0 0 -11.6853 -8.2574 0.0000 C 0 0 -10.3851 -7.5095 0.0000 C 0 0 -12.9896 -10.5040 0.0000 C 0 0 -14.2869 -9.7494 0.0000 C 0 0 -14.2852 -8.2494 0.0000 C 0 0 -15.5833 -7.4979 0.0000 C 0 0 -16.8833 -8.2463 0.0000 C 0 0 -16.8850 -9.7463 0.0000 C 0 0 -15.5869 -10.4979 0.0000 C 0 0 -12.9934 -12.0049 0.0000 C 0 0 -11.6979 -12.7610 0.0000 C 0 0 -11.7049 -14.2609 0.0000 C 0 0 -13.0074 -15.0049 0.0000 C 0 0 -14.3029 -14.2489 0.0000 C 0 0 -14.2960 -12.7489 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 2.6051 -5.9945 0.0000 N 0 0 3.6425 -5.3913 0.0000 O 0 0 2.6091 -7.1945 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 23 1 0 26 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 29 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 11 42 1 0 42 5 1 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 43 1 0 47 49 1 0 49 50 2 0 49 51 1 0 M END > COC(=O)C1=C(C)N=C(C)C(=C(O)OCCc2ccc(cc2)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C1c6cccc(c6)N(=O)O > 133743-71-2 > CCRIS > 0 > . > ANDO,N, KOSHIBA,H AND ABE,S, MUTAGENICITY STUDIES OF WATANIDIPINEHYDROCHLORIDE IN BACTERIAL REVERSE MUTATION TEST, IN VITRO CHROMOSOME ABERRATIONTEST AND MOUSE BONE-MARROW MICRONUCLEUS TEST, YAKURI TO CHIRYO25(SUPPL.3):S675-S684, 1997 > 0 > 1 > 0 > 0 > 688.81126 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 5.1390 3.2119 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Cl 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 5 1 0 19 9 1 0 6 20 1 0 20 2 1 0 20 21 1 0 M END > OC1C=Cc2c(ccc3c(Cl)c4ccccc4cc23)C1O > 134109-03-8 > CCRIS > 1 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 0 > 296.74762 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.1346 -2.9835 0.0000 O 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 0.0882 -4.4161 0.0000 O 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > O=C1C(=O)c2cc3ccccc3c4ccc5cccc1c5c24 > 42286-46-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 282.29219 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.0501 2.5484 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 5 1 0 21 9 2 0 6 22 2 0 22 2 1 0 M END > Cc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1 > 101021-43-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 281.35049 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 S 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 M END > CN(C)C(=S)N(C)C > 2782-91-4 > VITIC > 0 > TETMTHIOU > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 132.22718 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 -13.8155 -16.9822 0.0000 C 0 0 -12.7774 -16.3803 0.0000 C 0 0 -12.7792 -14.8794 0.0000 C 0 0 -11.4808 -14.1266 0.0000 C 0 0 -11.4826 -12.6258 0.0000 C 0 0 -10.1843 -11.8730 0.0000 C 0 0 -10.1861 -10.3722 0.0000 C 0 0 -8.8877 -9.6194 0.0000 C 0 0 -8.8895 -8.1186 0.0000 C 0 0 -7.5912 -7.3658 0.0000 C 0 0 -7.5930 -5.8649 0.0000 C 0 0 -6.2946 -5.1121 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -4.9998 -1.3577 0.0000 N 0 0 -6.3023 -0.6119 0.0000 O 0 0 -7.5998 -1.3662 0.0000 C 0 0 -8.6412 -0.7699 0.0000 O 0 0 -7.5959 -2.5662 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 23 1 0 31 26 1 0 24 32 2 0 32 20 1 0 M END > CCCCCCCCCCCCCCN(OC(=O)C)c1ccc2c(Cc3ccccc23)c1 > 63224-45-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 435.64134 > CV3 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 1.3497 0.0000 O 0 0 1 2 2 0 2 3 2 0 M END > C=C=O > 463-51-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > -1 > 0 > 0 > 42.03668 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 N 0 0 -3.8971 4.9500 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 8 1 0 13 14 1 0 9 15 2 0 15 5 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 2 1 0 18 16 1 0 M END > OC1C(O)c2ccc3c(C=CC=N3O)c2C4OC14 > 119239-64-4 > CCRIS > 0 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 0 > 247.24661 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 M END > Clc1ccccc1C=C > 2039-87-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 138.59418 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.2796 2.4932 0.0000 Br 0 0 4.1078 2.7520 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 16 18 1 0 18 5 2 0 18 12 1 0 M END > BrCc1cc2c3ccccc3c4cccc(c1)c24 > 88746-58-1 > CCRIS > 1 > . > BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):2 91-302,1991 > 0 > 1 > 0 > 1 > 295.17323 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 C 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -3.9492 0.8772 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 12 1 0 M END > NC1=NC(=O)N(C=C1CCCl)C2CC(O)C(CO)O2 > 90301-75-0 > CCRIS > 0 > . > MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-F ORSCH.38(12):1820-1824, 1988 > 0 > 0 > 0 > 1 > 289.71544 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1.3000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 2 0 3 5 2 0 2 6 1 0 M END > NC(=S(=O)=O)N > 4189-44-0 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 108.11965 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 F 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 1.7466 4.1537 0.0000 F 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 5 1 0 15 9 1 0 6 16 2 0 16 2 1 0 M END > Fc1cnc2c(ccc3ncc(F)cc23)c1 > 191861-18-4 > CCRIS > 0 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 0 > 0 > 0 > 216.18624 > CV4 $$$$ SciTegic02060916132D 35 37 0 0 0 0 999 V2000 4.1470 -8.1099 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4889 -5.2601 0.0000 S 0 0 6.4894 -3.7592 0.0000 C 0 0 5.4502 -3.1592 0.0000 O 0 0 7.7889 -3.0084 0.0000 C 0 0 7.7916 -1.5084 0.0000 C 0 0 9.0919 -0.7606 0.0000 C 0 0 10.3896 -1.5128 0.0000 C 0 0 10.3871 -3.0128 0.0000 C 0 0 9.0868 -3.7606 0.0000 C 0 0 6.4855 -8.2648 0.0000 N 0 0 6.4833 -9.7656 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 9.0807 -9.7688 0.0000 C 0 0 10.3797 -10.5188 0.0000 N 0 0 10.3797 -12.0188 0.0000 C 0 0 11.4189 -12.6188 0.0000 C 0 0 9.0806 -12.7688 0.0000 N 0 0 7.7816 -12.0187 0.0000 C 0 0 6.7424 -12.6187 0.0000 N 0 0 7.7881 -7.5193 0.0000 C 0 0 8.8254 -8.1226 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 3 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 2 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 32 33 1 0 24 34 1 0 34 35 2 0 M END > CC(=C(CCOC(=O)c1ccccc1)SC(=O)c2ccccc2)N(Cc3cnc(C)nc3N)C=O > 299-88-7 > CCRIS > 0 > BENTIAMIN > FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987 > 0 > 0 > 0 > 0 > 490.57404 > CV2 $$$$ SciTegic02060916132D 90 95 0 0 0 0 999 V2000 14.0497 -8.0822 0.0000 C 0 0 13.0104 -7.4822 0.0000 C 0 0 11.9714 -8.0825 0.0000 O 0 0 13.0109 -5.9813 0.0000 C 0 0 11.7096 -5.2336 0.0000 N 0 0 10.4110 -5.9858 0.0000 C 0 0 10.4130 -7.1858 0.0000 O 0 0 9.1097 -5.2381 0.0000 C 0 0 9.1076 -4.0381 0.0000 C 0 0 7.8110 -5.9903 0.0000 C 0 0 7.8131 -7.1903 0.0000 O 0 0 6.5097 -5.2426 0.0000 C 0 0 6.5076 -4.0426 0.0000 C 0 0 5.2110 -5.9949 0.0000 N 0 0 3.9097 -5.2471 0.0000 C 0 0 3.9076 -4.0471 0.0000 O 0 0 2.6110 -5.9994 0.0000 C 0 0 1.3097 -5.2516 0.0000 N 0 0 1.3057 -3.7508 0.0000 C 0 0 2.3435 -3.1484 0.0000 O 0 0 0.0044 -3.0031 0.0000 C 0 0 -1.2916 -3.7584 0.0000 N 0 0 -2.5937 -3.0138 0.0000 C 0 0 -2.5998 -1.5138 0.0000 N 0 0 -1.3039 -0.7584 0.0000 C 0 0 -1.3088 0.4416 0.0000 N 0 0 -0.0018 -1.5031 0.0000 C 0 0 1.0350 -0.8988 0.0000 C 0 0 -3.8919 -3.7668 0.0000 C 0 0 -3.8914 -5.2677 0.0000 C 0 0 -5.1905 -6.0193 0.0000 C 0 0 -5.1901 -7.2193 0.0000 O 0 0 -6.2301 -5.4200 0.0000 N 0 0 -5.1936 -3.0199 0.0000 N 0 0 -6.4919 -3.7730 0.0000 C 0 0 -7.7936 -3.0261 0.0000 C 0 0 -7.7965 -1.8261 0.0000 N 0 0 -9.0918 -3.7791 0.0000 C 0 0 -10.1327 -3.1819 0.0000 O 0 0 -9.0890 -4.9791 0.0000 N 0 0 2.6136 -7.5001 0.0000 C 0 0 1.3139 -8.2507 0.0000 O 0 0 1.3133 -9.7516 0.0000 C 0 0 2.6135 -10.4996 0.0000 O 0 0 2.6159 -11.9996 0.0000 C 0 0 3.9183 -12.7454 0.0000 C 0 0 4.9558 -12.1423 0.0000 O 0 0 1.3180 -12.7517 0.0000 C 0 0 1.3198 -13.9517 0.0000 O 0 0 0.0178 -12.0037 0.0000 C 0 0 -1.0205 -12.6053 0.0000 O 0 0 0.0155 -10.5037 0.0000 C 0 0 -1.2840 -9.7527 0.0000 O 0 0 -2.5845 -10.5016 0.0000 C 0 0 -2.5832 -12.0017 0.0000 O 0 0 -3.8815 -12.7529 0.0000 C 0 0 -3.8771 -14.2537 0.0000 C 0 0 -2.8364 -14.8513 0.0000 O 0 0 -5.1813 -12.0041 0.0000 C 0 0 -6.2200 -12.6051 0.0000 O 0 0 -5.1827 -10.5041 0.0000 C 0 0 -6.4816 -9.7523 0.0000 O 0 0 -6.4809 -8.2514 0.0000 C 0 0 -7.5194 -7.6503 0.0000 O 0 0 -5.4411 -7.6523 0.0000 N 0 0 -3.8843 -9.7529 0.0000 C 0 0 -3.8855 -8.5529 0.0000 O 0 0 3.9139 -8.2498 0.0000 C 0 0 4.0563 -9.7302 0.0000 C 0 0 5.5244 -10.0376 0.0000 N 0 0 6.2705 -8.7363 0.0000 C 0 0 5.2634 -7.6246 0.0000 N 0 0 14.3096 -5.2291 0.0000 C 0 0 14.3075 -4.0291 0.0000 O 0 0 15.6109 -5.9768 0.0000 N 0 0 16.9096 -5.2245 0.0000 C 0 0 18.2109 -5.9723 0.0000 C 0 0 19.5096 -5.2200 0.0000 C 0 0 20.8631 -5.8363 0.0000 N 0 0 21.8629 -4.7182 0.0000 C 0 0 21.1084 -3.4217 0.0000 C 0 0 19.6423 -3.7387 0.0000 S 0 0 23.3560 -4.8698 0.0000 C 0 0 24.1845 -6.0992 0.0000 N 0 0 25.6213 -5.6685 0.0000 C 0 0 25.6557 -4.1689 0.0000 C 0 0 24.2402 -3.6728 0.0000 S 0 0 26.8148 -6.5743 0.0000 C 0 0 27.9213 -6.1099 0.0000 O 0 0 26.6641 -7.7648 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 54 1 0 66 67 1 0 41 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 71 72 2 0 72 68 1 0 4 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 78 1 0 80 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 87 83 1 0 85 88 1 0 88 89 2 0 88 90 1 0 M END > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)O > 37364-66-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 1313.33068 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > Nc1cc(cc(c1)N(=O)O)N(=O)O > 618-87-1 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 187.15336 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 16 2 1 0 16 9 2 0 M END > Oc1c(Cl)c(Cl)c(O)c2C(=O)C=CC(=O)c12 > 14918-69-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 259.04236 > CV3 $$$$ SciTegic02060916132D 34 37 0 0 0 0 999 V2000 6.9299 9.1484 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 4.8516 9.1441 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 -5.4839 -2.5865 0.0000 O 0 0 -6.7798 -1.8295 0.0000 C 0 0 -8.0838 -2.5724 0.0000 C 0 0 -9.3797 -1.8154 0.0000 O 0 0 -10.6837 -2.5583 0.0000 C 0 0 -11.9796 -1.8013 0.0000 C 0 0 -13.0223 -2.3953 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 21 22 1 0 21 23 1 0 23 13 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 9 1 0 26 12 1 0 26 27 1 0 18 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OCCOCCO > 27321-96-6 > CCRIS > 0 > . > VIERNSTEIN,H, GOTTWALD,B AND WOTTAWA,A, THE MUTAGENIC POTENTIAL OFPOLYOXYLALKYLENE STEROL ETHERS, OESTERR. FORSCHUNGSZENT. SEIBERSDORF [BER.],REPORT NO. OEFZS-4388, 1-10, 1987 > 0 > 0 > 0 > 0 > 474.75865 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -8.8299 -0.9266 0.0000 O 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 8 20 1 0 20 21 2 0 21 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C=O)cc1 > 172374-59-3 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 0 > 0 > 1 > 286.28265 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 12 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2cccc(Br)c2 > 146795-42-8 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 329.16976 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Fc1cnc2ccccc2c1 > 396-31-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 147.14904 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cccc(C(=O)O)c1N(=O)O > 5437-38-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 183.16135 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 7.7798 -10.5202 0.0000 C 0 0 7.7746 -12.0202 0.0000 C 0 0 6.4729 -12.7657 0.0000 C 0 0 5.1765 -12.0112 0.0000 C 0 0 5.1817 -10.5112 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 2 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > O=C(OCC=Cc1ccccc1)C=Cc2ccccc2 > 122-69-0 > CCRIS > 1 > STYRACIN > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 264.31844 > CV3 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 S 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 1.9500 0.0000 S 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 5.1760 1.5169 0.0000 O 0 0 5.1773 3.0177 0.0000 C 0 0 4.1389 3.6192 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 10 15 1 0 15 16 1 0 16 17 1 0 M END > CCOP(=S)(OCC)OP(=S)(OCC)OCC > 3689-24-5 > VITIC > 1 > SULFOTEPP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 322.31892 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 N 0 0 -6.4939 -0.7591 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -7.8090 2.9872 0.0000 C 0 0 -9.1125 3.7312 0.0000 N 0 0 -9.1191 4.9312 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 11 1 0 16 17 1 0 17 18 2 3 18 19 1 0 7 20 1 0 20 21 2 3 21 4 1 0 M END > NC(=O)C1=CC=N(COCN2=CC=CC=C2C=NO)C=C1 > 34433-31-3 > CCRIS > 0 > HI-6 > PUTNAM,D, SAN,RHC, BIGGER,CA, LEVINE,BS AND JACOBSON-KRAM,D, GENETICTOXICOLOGY ASSESSMENT OF HI-6 DICHLORIDE, ENVIRON. MOL. MUTAGEN. 27(2):152-161,1996 > 0 > 0 > 0 > 0 > 290.31772 > CV4 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -4.6086 1.3935 0.0000 O 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.2598 -0.9706 0.0000 O 0 0 -1.1529 0.0668 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 1.0861 -1.2198 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 2 1 0 24 19 1 0 M END > OC1C(O)c2nc3ccc4ccccc4c3cc2c5ccccc15 > 117066-35-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 313.34929 > CV2 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 C 0 0 6.2421 2.3976 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > CC(C)CN(CC(C)C)CC(C)C > 1116-40-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 185.34948 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5225 -2.8202 0.0000 N 0 0 -3.5737 -3.3991 0.0000 O 0 0 -1.4959 -3.4415 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 15 17 1 0 3 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1c(cc2c3ccccc3[nH]c2c1N(=O)O)N(=O)O > 153654-34-3 > CCRIS > 1 > . > HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993 > 0 > 1 > 0 > 0 > 277.23283 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Br 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > BrCc1ccc(Br)cc1 > 589-15-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 249.93053 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 M END > Clc1cccc(Cl)c1C=O > 83-38-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 175.01206 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.5849 4.8637 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 3 1 0 15 16 1 0 M END > CNc1nc2c3cccnc3ccc2n1C > 102408-26-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 212.25048 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -4.2165 1.8897 0.0000 Cl 0 0 -3.4365 2.8016 0.0000 C 0 0 -1.9300 2.4400 0.0000 C 0 0 -0.9854 3.6691 0.0000 C 0 0 -1.3847 4.8006 0.0000 Cl 0 0 0.1944 3.4495 0.0000 Cl 0 0 -1.3300 1.2300 0.0000 C 0 0 -0.1600 0.5600 0.0000 C 0 0 0.8771 1.1637 0.0000 Cl 0 0 -0.1600 -0.7800 0.0000 C 0 0 0.4345 -1.8224 0.0000 Cl 0 0 -1.3300 -0.1100 0.0000 C 0 0 -1.3557 -1.5999 0.0000 C 0 0 -0.3259 -2.2160 0.0000 Cl 0 0 -2.4040 -2.1840 0.0000 Cl 0 0 -2.5000 -0.7800 0.0000 C 0 0 -3.0979 -1.8205 0.0000 Cl 0 0 -2.5000 0.5600 0.0000 C 0 0 -3.5405 1.1579 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 3 1 0 12 13 1 0 13 14 1 0 13 15 1 0 12 16 1 0 16 17 1 0 16 18 1 0 18 7 1 0 18 19 1 0 M END > ClCC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl > 66860-80-8 > CCRIS > 0 > . > STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243 -246, 1998 > 0 > 1 > 0 > 1 > 448.25545 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > NCCN > 107-15-3 > VITIC > 1 > DR0004418;ETHYLEDIA;ETHYLEDIH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 60.09832 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 3.0464 3.5682 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 4 2 0 13 14 1 0 14 2 1 0 M END > Nc1nc2C3CCCNC3CCc2s1 > 153260-24-3 > CCRIS > 0 > . > JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. M ED. CHEM. 28(7-8):547-553, 1993 > 0 > 0 > 0 > 1 > 209.3112 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > OC(C(O)C(=O)O)C(=O)O > 133-37-9 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 150.08684 > CV5 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 -7.7897 1.7830 0.0000 O 0 0 -7.7955 2.9830 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 -5.1983 2.9951 0.0000 O 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -2.8699 5.8532 0.0000 O 0 0 -5.2086 5.9951 0.0000 C 0 0 -5.2128 7.1951 0.0000 O 0 0 -6.5051 5.2406 0.0000 C 0 0 -7.5464 5.8370 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 14 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 7 1 0 24 12 2 0 5 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 27 29 1 0 29 3 1 0 29 30 1 0 M END > OCC1OC(Oc2cc(O)cc3Oc4c(O)ccc(O)c4C(=O)c23)C(O)C(O)C1O > 54954-12-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 422.33962 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 5.0305 1.1747 0.0000 C 0 0 6.4203 0.6103 0.0000 S 0 0 6.3129 -0.8859 0.0000 C 0 0 4.8568 -1.2462 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 2 0 9 1 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 M END > c1ccc2[nH]c(nc2c1)c3cscn3 > 148-79-8 > VITIC > 1 > TIABENDAZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 201.24768 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.2387 0.8917 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 6 1 0 M END > CCCCOc1ccc(CC(=O)NO)cc1 > 2438-72-4 > GENETOX > 1 > BUFEXAMAC > PROC NATL ACAD SCI USA 72:5135-5139,1975 > 0 > 1 > 0 > 0 > 223.26828 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 4.6772 1.0770 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 4.6976 -1.0012 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 4 1 0 M END > ON(=O)c1nc2ccccc2[nH]1 > 5709-67-1 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 0 > 0 > 0 > 165.14938 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 N 0 0 2.4732 1.5389 0.0000 N 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 6 1 0 15 9 1 0 M END > Cc1cccn2c1nc3ccc(N)nc23 > 67730-11-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 198.2239 > TRAIN $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3042 3.7556 0.0000 N 0 0 -1.3079 4.9556 0.0000 O 0 0 -0.2630 3.1591 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > Nc1ccc(c2ccc(N)cc2N(=O)O)c(c1)N(=O)O > 5855-71-0 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K, YAMANAKA,Y, ISHIHARA,M, SHINYA,M, TAKAHASHI,KAND WATANABE,T, STUDIES ON THE STRUCTURE ELUCIDATION OF MUTAGENIC METABOLITES OF2,4-DINITROBIPHENYL DERIVATIVES AGAINST SALMONELLA TY PHIMURIUM TA98, EISEIKAGAKU 37(3):229-238, 1991 > 0 > 0 > 0 > 0 > 278.26396 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1.7385 4.4541 0.0000 N 0 0 0.6949 5.0465 0.0000 O 0 0 2.7731 5.0620 0.0000 O 0 0 3.0410 -2.3153 0.0000 N 0 0 3.0274 -3.5152 0.0000 O 0 0 4.0871 -1.7275 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 11 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1ccc2c(c1)cc(c3ccc(cc23)N(=O)O)N(=O)O > 159092-81-6 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26952 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > NC(=O)c1cccc(c1)N(=O)O > 645-09-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 168.15002 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 5 1 0 11 12 2 0 12 2 1 0 M END > Cc1ccc2OC(=O)C=Cc2c1 > 92-48-8 > VITIC > 0 > MECUMARI6 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 160.16931 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 0 6 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 2 0 M END > CC12CCC3C(CC=C4CC(O)CCC34C)C1CCC2=O > 53-43-0 > CCRIS > 0 > . > WATANABE,K, SASAKI,T AND KAWAKAMI,K, COMPARISONS OF CHEMICALLY-INDUCEDMUTATION AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638,AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101 : COLLABORATIVE STUDY III ANDEVALUATION OF THE USEFULNESS OF THESE STRAINS, MUTAT. RES. 416(3):169-181,1998 > 0 > 0 > 0 > 0 > 288.42442 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > ONc1ccccc1 > 100-65-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 109.12588 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5225 -2.8202 0.0000 N 0 0 -3.5737 -3.3991 0.0000 O 0 0 -1.4959 -3.4415 0.0000 O 0 0 5.0387 1.5727 0.0000 N 0 0 6.0772 0.9715 0.0000 O 0 0 5.0406 2.7727 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 19 2 0 18 20 1 0 3 21 1 0 21 22 2 0 21 23 1 0 M END > Oc1c(cc2c3cc(ccc3[nH]c2c1N(=O)O)N(=O)O)N(=O)O > 153654-32-1 > CCRIS > 1 > . > HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993 > 0 > 1 > 0 > 0 > 324.24627 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Cc1ccc(NO)cc1 > 623-10-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 123.15246 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > COc1ccccc1N(=O)O > 91-23-6 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 155.15126 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Oc1nncc2ccccc12 > 119-39-1 > VITIC > 0 > PHTHALAZO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 146.14604 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Cc1cc(C)c(N)c(C)c1 > 88-05-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.20622 > CV3 $$$$ SciTegic02060916132D 32 33 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -1.3071 9.4503 0.0000 O 0 0 -0.0080 7.5003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 1.2917 8.2508 0.0000 C 0 0 1.2924 9.4508 0.0000 C 0 0 2.3308 7.6505 0.0000 C 0 0 2.3312 8.8503 0.0000 C 0 0 -3.9059 8.2506 0.0000 C 0 0 -4.9455 7.6513 0.0000 C 0 0 -3.9055 9.4506 0.0000 C 0 0 -4.9448 8.8511 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 3 16 10 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 12 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 7 25 1 0 25 26 2 3 26 27 1 0 27 5 1 0 27 28 2 0 26 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 M END > CC(C)(C)C1=CC(=CC=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C > 809-73-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 434.65327 > CV5 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 9 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 13 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 6 28 2 0 28 29 1 0 29 4 2 0 M END > ON(=O)c1oc(C=NN2C(=O)C=C(C=C2c3ccccc3)c4ccccc4)cc1 > 111070-57-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 387.38808 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 2 1 0 M END > CC1=C(O)C(=O)CO1 > 19322-27-1 > CCRIS > 1 > . > HIRAMOTO,K, SEKIGUCHI,K, AYUHA,K, ASO-O,R, MORIYA,N, KATO,T ANDKIKUGAWA,K, DNA BREAKING ACTIVITY AND MUTAGENICITY OF SOY SAUCE:CHARACTERIZATION OF THE ACTIVE COMPONENTS AND IDENTIFICATION OF4-HYDROXY- 5-METHYL-3(2H)-FURANONE, MUTAT. RES. 359(2):119-132, 1996 > 0 > 0 > 0 > 0 > 114.09933 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 M END > CCC(Cl)N(=O)O > NOCAS_M260 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 125.55411 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.1977 2.9828 0.0000 C 0 0 -6.2400 3.5774 0.0000 O 0 0 -5.1903 1.4820 0.0000 O 0 0 -6.2262 0.8763 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 7 20 2 0 20 21 1 0 21 22 2 0 22 5 1 0 22 23 1 0 M END > COC(=O)c1cc(Cc2ccc(N)c(c2)C(=O)OC)ccc1N > 31383-81-0 > CCRIS > 1 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 1 > 314.33582 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 O 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 N 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > OCCNCc1oc(cc1)N(=O)O > 40855-12-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 188.18118 > CV1 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 -1.0351 3.6026 0.0000 O 0 0 1.3039 3.7494 0.0000 C 0 0 2.6531 3.1237 0.0000 N 0 0 3.6607 4.2349 0.0000 C 0 0 2.9152 5.5365 0.0000 C 0 0 3.5322 6.9019 0.0000 N 0 0 4.7262 7.0214 0.0000 O 0 0 2.8319 7.8763 0.0000 O 0 0 1.4469 5.2298 0.0000 N 0 0 0.5531 6.0305 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 8 1 0 15 16 1 0 5 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 3 1 0 19 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > COc1cc(C(O)c2ncc(N(=O)O)n2C)c(O)c(c1)C(C)(C)C > 149396-88-3 > CCRIS > 1 > . > DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AM ES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993 > 0 > 0 > 0 > 0 > 337.37091 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 3 14 1 0 14 15 2 0 14 16 1 0 M END > Oc1c(cc(cc1N(=O)O)N(=O)O)N(=O)O > 88-89-1 > VITIC > 1 > AF-64A;BUTAMBENP;PICRATE;PICRATEAG > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 235.15155 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -7.5474 3.6002 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 12 1 0 19 20 1 0 20 8 1 0 M END > Oc1ccc(cc1)C2CC(=O)c3c(O)cc(O)cc3O2 > 67604-48-2 > CCRIS > 0 > NARINGENI > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y96 > 0 > 0 > 0 > 0 > 272.25277 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.3471 5.8487 0.0000 O 0 0 -0.2688 5.8520 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 M END > COc1cc(CCC(=O)C)ccc1O > 122-48-5 > EPA1 > 0 > ZINGERONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 194.22706 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CNC(C)C(O)c1ccccc1 > 134-72-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 165.2322 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > NCCc1ccc(O)c(O)c1 > 62-31-7 > EPA2 > 1 > DOPAMINE;DOPAMIHCL > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 153.17844 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 M END > CCCCC=CC=O > 18829-55-5 > CCRIS > 1 > . > EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVI RON. MOL. MUTAGEN.19(4):338-345, 1992 > 0 > 0 > 0 > 1 > 112.16958 > CV3 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 7.3016 1.4661 0.0000 C 0 0 6.6050 0.4890 0.0000 O 0 0 5.1110 0.6316 0.0000 C 0 0 4.6127 1.7233 0.0000 O 0 0 4.2400 -0.5900 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.0000 -3.2600 0.0000 C 0 0 2.4500 -3.1200 0.0000 C 0 0 1.8000 -1.7200 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 -0.3500 -0.1800 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -4.8600 -2.8000 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -2.5400 1.3200 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -0.1300 2.4500 0.0000 C 0 0 0.7432 3.6702 0.0000 O 0 0 0.2480 4.7632 0.0000 C 0 0 0.5000 1.0500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 1 0 19 12 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 2 0 24 11 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 5 1 0 27 9 2 0 M END > COC(=O)c1cccc2Oc3c4C5C=COC5Oc4cc(OC)c3C(=O)c12 > 58086-32-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 366.32095 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 0.3426 -2.1258 0.0000 C 0 0 0.0000 -0.9757 0.0000 C 0 0 0.6505 0.2809 0.0000 C 0 0 -0.6357 0.9757 0.0000 C 0 0 -0.1230 2.0607 0.0000 O 0 0 -1.9366 0.3844 0.0000 C 0 0 -2.6462 -0.8427 0.0000 C 0 0 -1.2714 -0.2957 0.0000 C 0 0 -1.7888 1.7888 0.0000 C 0 0 -2.9685 2.0083 0.0000 C 0 0 -1.0211 2.7111 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 8 9 1 0 9 6 1 0 9 10 1 0 9 11 1 0 M END > CC1=CC(O)C2CC1C2(C)C > 1845-30-3 > CCRIS > 0 > VERBENOL > PODSTAVKOVA,S, MIADOKOVA,E, VLCEK,D, VLCKOVA,V AND KIJOVSKA,L, TESTINGOF THE POTENTIAL GENETIC RISK OF THE CIS-VERBENOL AND A PHEROMONIC MIXTURE, ACTAFAC. RERUM NAT. UNIV. COMENIANAE, FORM. PROT. NAT. 13:37-51, 1990 (PUBL.1991) > 0 > 0 > 0 > 0 > 152.23343 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 I 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 2 0 17 4 1 0 M END > ICCc1ccc(OCc2ccccc2)cc1 > 163930-30-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 338.18347 > CV5 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 6.9082 2.4146 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 4.8208 1.3475 0.0000 O 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 7.5354 -6.3877 0.0000 O 0 0 8.3335 -5.4915 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 5.5329 -8.6298 0.0000 O 0 0 4.7323 -9.5237 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 2.5958 -8.0148 0.0000 O 0 0 1.4214 -7.7684 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 2 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 25 28 2 0 28 17 1 0 M END > CCOC(=O)c1[nH]c2ccccc2c1N=Cc3cc(OC)c(OC)c(OC)c3 > 143603-75-2 > CCRIS > 1 > . > LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICO L. 10(3):151-154,1993 > 0 > 0 > 0 > 0 > 382.40977 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -8.4614 2.8027 0.0000 O 0 0 -7.7536 1.8337 0.0000 N 0 0 -8.2392 0.7364 0.0000 O 0 0 -6.2640 1.9946 0.0000 C 0 0 -5.5150 3.2942 0.0000 C 0 0 -4.0476 2.9835 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2594 0.8807 0.0000 S 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 9 1 0 M END > ON(=O)c1ccc(s1)C2NC(=O)c3ccccc3N2 > NOCAS_M101 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 277.29904 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > C=CC(=O)N1CCN(CC1)c2ccccc2 > 129401-88-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 216.27894 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6394 0.8543 0.0000 N 0 0 -3.5300 0.0501 0.0000 O 0 0 -2.8910 2.0276 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > CC(=O)c1ccc(s1)N(=O)O > 39565-00-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 173.18968 > CV1 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 M END > c1cnccn1 > 290-37-9 > EPA1 > 0 > PYRAZINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 80.08796 > CV3 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > CC1c2ccccc2c3ccccc13 > 2523-37-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 180.24508 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 7.5360 -1.3531 0.0000 Br 0 0 6.4980 0.7475 0.0000 C 0 0 7.5377 1.3469 0.0000 O 0 0 5.1995 1.4984 0.0000 C 0 0 5.2002 2.6984 0.0000 Br 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 4 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 13 1 0 M END > CC(C)(c1cc(Br)c(O)c(Br)c1)c2cc(Br)c(O)c(Br)c2 > 79-94-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 543.87057 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > COC=C > 107-25-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 58.07914 > CV2 $$$$ SciTegic02060916132D 38 42 0 0 0 0 999 V2000 -6.4535 -9.4547 0.0000 O 0 0 -6.4577 -8.2547 0.0000 C 0 0 -7.7593 -7.5093 0.0000 C 0 0 -7.7646 -6.0093 0.0000 O 0 0 -6.4681 -5.2547 0.0000 C 0 0 -6.4764 -3.7539 0.0000 O 0 0 -7.7798 -3.0098 0.0000 C 0 0 -7.7881 -1.5090 0.0000 C 0 0 -6.4916 -0.7545 0.0000 O 0 0 -6.4967 0.7456 0.0000 C 0 0 -5.1981 1.4978 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 -7.7984 1.4910 0.0000 C 0 0 -7.8026 2.6910 0.0000 O 0 0 -9.0949 0.7365 0.0000 C 0 0 -10.1362 1.3329 0.0000 O 0 0 -9.0897 -0.7635 0.0000 C 0 0 -10.1268 -1.3671 0.0000 O 0 0 -5.1665 -6.0002 0.0000 C 0 0 -4.1293 -5.3967 0.0000 O 0 0 -5.1613 -7.5002 0.0000 C 0 0 -4.1200 -8.0966 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 15 1 0 26 27 2 0 27 12 1 0 27 28 1 0 10 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 8 1 0 33 34 1 0 5 35 1 0 35 36 1 0 35 37 1 0 37 2 1 0 37 38 1 0 M END > OC1COC(OCC2OC(Oc3ccc4C(=O)c5ccccc5C(=O)c4c3O)C(O)C(O)C2O)C(O)C1O > 152-84-1 > CCRIS > 0 > . > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 0 > 534.46613 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > OC(=O)C(Cl)Cl > 79-43-6 > VITIC > 1 > DICLACETA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 128.94208 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -1.0744 -3.5277 0.0000 O 0 0 -1.0921 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 0.1437 -1.5806 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 2 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > O=C1c2ccccc2c3cccc4cccc1c34 > 82-05-3 > EPA1 > 1 > BENZANTHO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 230.2607 > CV4 $$$$ SciTegic02060916132D 23 22 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 Br 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 12.7393 0.1503 0.0000 Br 0 0 5.1760 1.5169 0.0000 O 0 0 5.1773 3.0177 0.0000 C 0 0 3.8786 3.7700 0.0000 C 0 0 2.8387 3.1712 0.0000 Br 0 0 3.8798 5.2708 0.0000 C 0 0 4.9197 5.8696 0.0000 C 0 0 2.8415 5.8723 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 8 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 M END > CC(Br)C(Br)COP(=O)(OCC(Br)C(C)Br)OCC(Br)C(C)Br > 111712-47-1 > CCRIS > 1 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 0 > 0 > 1 > 739.6905 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 3.9040 0.4424 0.0000 O 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 M END > CCOCN(C(=O)CCl)c1c(C)cccc1CC > 34256-82-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 269.76709 > TRAIN $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 -1.0388 -3.6015 0.0000 O 0 0 1.0394 -3.6005 0.0000 O 0 0 0.0006 -4.2008 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > ON(=O)c1ccccc1S(=O)(=O)O > 80-82-0 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 205.18848 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 M END > CCCCCCC(=O)OCC > 106-30-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 158.23802 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9391 1.3502 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > CC(C)(Cl)OC(C)(C)Cl > 39638-32-9 > CCRIS > 1 > . > SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977 > 0 > 0 > 0 > 0 > 171.06488 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 O 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.1327 5.8492 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 2 0 21 13 1 0 M END > CCOc1ccc(cc1)N=N(O)c2ccc(OCC)cc2 > 4792-83-0 > CCRIS > 0 > . > MCCOY,EC, ROSENKRANZ,HS AND BARTSCH,H, MUTAGENICITY OF THE PHENACETINMETABOLITES: N-HYDROXY-P-PHENETIDINE AND NITROSOPHENETOL IN S. TYPHIMURIUM TA100AND DERIVATIVES DEFICIENT IN NITROREDUCTASE OR O-AC ETYLASE: PROBES FOR TESTINGINTRABACTERIAL METABOLIC > 0 > 0 > 0 > 0 > 288.3416 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.0501 2.5484 0.0000 O 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 5 1 0 21 9 2 0 6 22 2 0 22 2 1 0 M END > Oc1ccc2c(ccc3[nH]c4ccc5ccccc5c4c23)c1 > 78448-07-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 283.32331 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -1.5627 3.6028 0.0000 O 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6067 -3.0010 0.0000 S 0 0 3.6491 -3.5954 0.0000 O 0 0 1.5708 -3.6068 0.0000 O 0 0 2.6132 -4.2009 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 2 0 17 20 1 0 12 21 1 0 21 22 2 0 21 23 1 0 23 4 1 0 23 8 2 0 M END > ON(=O)c1cccc2C(=O)c3c(cccc3S(=O)(=O)O)C(=O)c12 > 82-50-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 335.28875 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 -5.9385 0.7818 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -6.9811 -1.0160 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -4.6442 -2.3706 0.0000 O 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 M END > CC(=C)C(=O)OCC1CO1 > NOCAS_M174 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 142.1525 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.5159 3.8000 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 -1.2800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -4.8215 2.4561 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 2.5200 -0.3300 0.0000 N 0 0 2.5159 -1.5300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 3 1 0 12 6 1 0 4 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 M END > CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccccc14 > 125157-98-4 > CCRIS > 1 > . > RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994 > 0 > 0 > 0 > 0 > 262.34892 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 0.0031 2.7742 0.0000 N 0 0 1.3039 3.5228 0.0000 C 0 0 1.3070 5.0236 0.0000 C 0 0 2.5206 5.8834 0.0000 O 0 0 2.0571 7.3100 0.0000 C 0 0 0.5571 7.3100 0.0000 C 0 0 0.0935 5.8834 0.0000 C 0 0 2.9352 8.5239 0.0000 N 0 0 2.4456 9.6195 0.0000 O 0 0 4.1289 8.4006 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 4 15 1 0 15 16 2 0 15 17 1 0 17 2 1 0 M END > CC1CN(N=Cc2oc(cc2)N(=O)O)C(=O)N1 > 21638-36-8 > CCRIS > 1 > NIFURIMID > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 0 > 0 > 0 > 240.21597 > CV2 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 8.8309 -5.4239 0.0000 C 0 0 7.7894 -6.0199 0.0000 O 0 0 6.4920 -5.2654 0.0000 C 0 0 6.4962 -4.0654 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1873 -7.5117 0.0000 N 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4838 -9.4648 0.0000 O 0 0 7.5257 -7.6666 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 5 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > COC(=O)C(CSCC(Br)c1ccccc1)NC(=O)C > 109621-21-8 > CCRIS > 0 > . > ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987 > 0 > 0 > 0 > 1 > 360.26662 > CV4 $$$$ SciTegic02060916132D 58 63 0 0 0 0 999 V2000 -7.8115 -0.4574 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -14.3054 5.9976 0.0000 N 0 0 -15.6054 5.2476 0.0000 N 0 0 -16.9054 5.9975 0.0000 C 0 0 -18.2192 5.2499 0.0000 C 0 0 -18.2234 4.0499 0.0000 O 0 0 -19.5152 5.9993 0.0000 C 0 0 -20.8121 5.2514 0.0000 C 0 0 -20.8128 4.0514 0.0000 N 0 0 -22.1080 6.0008 0.0000 C 0 0 -22.1072 7.4981 0.0000 C 0 0 -20.8103 8.2460 0.0000 C 0 0 -19.5143 7.4966 0.0000 C 0 0 -18.2175 8.2445 0.0000 C 0 0 -16.9032 7.4951 0.0000 C 0 0 -15.6030 8.2444 0.0000 S 0 0 -15.6012 9.4444 0.0000 O 0 0 -14.5645 7.6432 0.0000 O 0 0 -14.5630 8.8431 0.0000 O 0 0 -23.4065 8.2493 0.0000 S 0 0 -24.4465 7.6506 0.0000 O 0 0 -23.4054 9.4493 0.0000 O 0 0 -24.4451 8.8504 0.0000 O 0 0 -11.7051 5.9955 0.0000 C 0 0 -11.7030 7.1955 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 20 21 2 0 21 10 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 17 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 4 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 3 35 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 2 0 40 41 1 0 40 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 39 1 0 45 46 1 0 46 47 2 0 47 36 1 0 47 48 1 0 48 49 2 0 48 50 2 0 48 51 1 0 43 52 1 0 52 53 2 0 52 54 2 0 52 55 1 0 33 56 1 0 56 57 1 0 56 58 2 0 58 30 1 0 M END > Cc1cc(ccc1N=Nc2c(O)c3c(N)cc(cc3cc2S(=O)(=O)O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(C)c4 > 72-57-1 > EPA1 > 1 > TRYPANBLU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 872.87792 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 M END > CC(=O)Nc1ccc(cc1)C(=O)CCl > 140-49-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 211.6449 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 M END > OCNC(=O)CCl > 2832-19-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 123.53823 > CV2 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -3.3352 3.1743 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 8.5761 -0.2862 0.0000 C 0 0 9.1020 -1.3649 0.0000 Cl 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 4 1 0 12 8 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 2 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CC(Nc1ncnc2[nH]c(cc12)c3ccc(CCl)cc3)c4ccccc4 > 497841-28-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 362.85536 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -1.9001 -2.9460 0.0000 C 0 0 -1.6754 -1.7673 0.0000 C 0 0 0.0000 -1.3541 0.0000 C 0 0 0.3672 0.0000 0.0000 C 0 0 1.8653 0.1459 0.0000 C 0 0 2.5636 -0.8300 0.0000 O 0 0 -0.3213 1.2853 0.0000 C 0 0 -1.7902 1.5836 0.0000 C 0 0 -2.9378 0.5738 0.0000 C 0 0 -3.1991 1.7450 0.0000 O 0 0 -4.3608 0.9869 0.0000 C 0 0 -5.1640 -0.2295 0.0000 C 0 0 -5.7216 -1.2921 0.0000 C 0 0 -5.7715 0.8054 0.0000 C 0 0 -4.2919 -1.4230 0.0000 C 0 0 -2.8689 -0.9181 0.0000 C 0 0 0.5845 2.4849 0.0000 C 0 0 0.1175 3.5904 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 4 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 2 1 0 16 9 1 0 7 17 1 0 17 18 2 0 M END > CC1C=C(C=O)C(=CC2(O)CC(C)(C)CC12)C=O > 96910-73-5 > CCRIS > 1 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 248.3175 > CV2 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 -6.2163 5.8807 0.0000 C 0 0 -5.1815 5.2730 0.0000 O 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -0.2261 8.0914 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -2.5545 9.7561 0.0000 S 0 0 -3.5898 10.3629 0.0000 O 0 0 -1.5116 10.3496 0.0000 O 0 0 -2.5468 10.9560 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 12 1 0 22 17 1 0 19 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 5 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 M END > COc1cc(c(C)cc1N=Nc2c(O)ccc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O > 25956-17-6 > EPA1 > 0 > ALLURARED > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 452.45823 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -0.6300 -1.3900 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 1 1 0 22 13 1 0 M END > C1c2ccc3ccccc3c2Cc4ccc5ccccc5c14 > 57816-08-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 280.36244 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.5181 -2.7200 0.0000 C 0 0 -0.5100 -1.5200 0.0000 C 0 0 0.8200 -0.7500 0.0000 C 0 0 2.2900 -1.2100 0.0000 C 0 0 2.6637 -2.3503 0.0000 O 0 0 3.1800 0.0000 0.0000 C 0 0 3.7552 -1.0532 0.0000 C 0 0 3.9128 1.2943 0.0000 C 0 0 3.3213 2.3384 0.0000 O 0 0 2.2900 1.2500 0.0000 C 0 0 0.8200 0.7900 0.0000 C 0 0 -0.5100 1.5500 0.0000 C 0 0 -0.5081 2.7500 0.0000 O 0 0 -1.8500 0.7900 0.0000 C 0 0 -2.8774 0.1699 0.0000 C 0 0 -1.8176 1.9896 0.0000 O 0 0 -1.8500 -0.7200 0.0000 C 0 0 -2.8300 -1.9100 0.0000 C 0 0 -3.3600 -0.4800 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 6 10 1 0 10 11 2 3 11 3 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 19 17 1 0 M END > CC1=C2C(O)C(C)(CO)C=C2C(=O)C(C)(O)C13CC3 > 1149-99-1 > CCRIS > 1 > . > NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPEN ES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989 > 0 > 0 > 0 > 0 > 264.31689 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 I 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > OCCI > 624-76-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 171.96497 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -7.2293 -0.1748 0.0000 C 0 0 -6.6296 -1.2142 0.0000 C 0 0 -7.2303 -2.2531 0.0000 O 0 0 -5.1288 -1.2142 0.0000 O 0 0 -4.3776 0.0850 0.0000 C 0 0 -5.5776 0.0856 0.0000 C 0 0 -4.9772 1.1245 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.6440 1.4374 0.0000 O 0 0 3.3044 1.5915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 5.9041 -1.4185 0.0000 C 0 0 6.9431 -0.8181 0.0000 C 0 0 6.9436 -2.0180 0.0000 C 0 0 5.9051 -2.9193 0.0000 C 0 0 6.9443 -3.5193 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 12 2 0 18 19 1 0 19 20 2 0 20 10 1 0 20 21 1 0 21 8 1 0 14 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 2 0 M END > CC(=O)OC(C)(C)C1Cc2cc3C=C(C(=O)Oc3cc2O1)C(C)(C)C=C > 14882-94-1 > CCRIS > 0 > . > SCHIMMER,O, KIEFER,J AND PAULINI,H, INHIBITORY EFFECTS OFFUROCOUMARINS IN SALMONELLA TYPHIMURIUM TA98 ON THE MUTAGENICITY OF DICTAMNINEAND RUTACRIDONE, PROMUTAGENS FROM RUTA GRAVEOLENS L, MUTAGENESIS 6(6):501-506,1991 > 0 > 0 > 0 > 0 > 356.41225 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 S 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > OS(=O)c1ccc(Cl)cc1 > 100-03-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 176.62069 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 6.1116 -1.1570 0.0000 O 0 0 4.9183 -1.0302 0.0000 C 0 0 4.1697 0.2696 0.0000 N 0 0 2.7022 -0.0406 0.0000 C 0 0 1.9481 0.6162 0.0000 O 0 0 2.5987 -1.5006 0.0000 C 0 0 3.9134 -2.1439 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5956 -3.0018 0.0000 C 0 0 3.8931 -3.7545 0.0000 C 0 0 3.8899 -5.2545 0.0000 C 0 0 2.5893 -6.0018 0.0000 C 0 0 1.2919 -5.2491 0.0000 C 0 0 1.2950 -3.7491 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3 > 57-41-0 > VITIC > 0 > PHETOINCA;PHENYTOIN;PHENYTONA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 252.26798 > TRAIN $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 4.4262 -2.2855 0.0000 O 0 0 4.9397 -1.2009 0.0000 C 0 0 6.4347 -1.0783 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 2 0 M END > Oc1ccccc1c2oc3ccccc3n2 > 835-64-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 211.21606 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 0.8681 -6.0706 0.0000 C 0 0 1.6641 -5.1725 0.0000 C 0 0 2.8397 -5.4132 0.0000 C 0 0 1.1900 -3.7485 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 5.9752 -5.7969 0.0000 Cl 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 11 2 0 19 14 1 0 M END > CC(C)CN(C(=O)CCCl)c1snc2ccccc12 > 68268-44-0 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 296.81558 > CV2 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3440 -4.3479 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0041 7.5017 0.0000 N 0 0 1.2955 8.2523 0.0000 C 0 0 2.3347 8.8525 0.0000 O 0 0 -1.3026 5.2488 0.0000 C 0 0 -2.6051 5.9945 0.0000 O 0 0 -3.6425 5.3913 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 2 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 3 17 18 2 0 15 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 12 1 0 M END > COc1cc(ccc1N=C=O)c2ccc(N=C=O)c(OC)c2 > 91-93-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 296.27748 > TRAIN $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 1.2761 -0.7669 0.0000 O 0 0 1.2770 -1.9669 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 Cl 0 0 3.9050 3.4508 0.0000 Cl 0 0 2.8649 2.8526 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 7 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > COP(=O)(OC)C(OC(=O)CCl)C(Cl)(Cl)Cl > 74940-61-7 > CCRIS > 0 > . > KAPPAS,A, VACHKOVA,R, LALCHEV,S, TZONEVA,M AND MARKAKI,M, GENOTOXICITYSTUDIES ON THE ORGANOPHOSPHORUS INSECTICIDE CHLORACETOPHONE, MUTAT. RES.240(3):203-8, 1990 > 0 > 0 > 0 > 1 > 333.91842 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 F 0 0 -3.6378 0.9001 0.0000 F 0 0 -3.6383 2.0999 0.0000 F 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 3 15 1 0 15 16 2 0 15 17 1 0 M END > Oc1c(cc(cc1N(=O)O)C(F)(F)F)N(=O)O > 393-77-1 > CCRIS > 0 > . > MAZZA,G, DACARRO,C, BONFERONI,C AND BONFERONI,B, STUDIES ON THEMUTAGENIC ACTIVITY OF BENZOTRIFLUORIDE AND TWELVE DERIVATIVES IN MICROBIALSHORT-TERM ASSAYS,FARMACO, ED. PRAT. 41(7):215-225, 1986 > 0 > 0 > 0 > 0 > 256.13608 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 M END > CCCCN(CCC(=O)O)N=O > 62018-92-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 174.19766 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 Cl 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 13 8 1 0 6 14 2 0 14 2 1 0 M END > Clc1ccc2c(oc3ccccc23)c1 > 25074-67-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 202.63638 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 O 0 0 1.0432 3.5994 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 -3.2716 2.7526 0.0000 C 0 0 -3.2542 3.9525 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 8 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 15 16 1 0 M END > COc1cc(OC)c(cc1OC)C2OC2C > 124878-08-6 > CCRIS > 1 > . > KIM,SG, LIEM,A, STEWART,BC AND MILLER,JA, NEW STUDIES ONTRANS-ANETHOLE OXIDE AND TRANS-ASARONE OXIDE, CARCINOGENESIS 20(7):1303-1307,1999 > 0 > 0 > 0 > 1 > 224.25304 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 N 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > NNc1ccc(cc1N(=O)O)N(=O)O > 119-26-6 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 202.168 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.2431 -3.5804 0.0000 C 0 0 1.2857 -2.9865 0.0000 O 0 0 1.2953 -1.4862 0.0000 C 0 0 2.6043 -0.7090 0.0000 C 0 0 4.0359 -1.2135 0.0000 C 0 0 4.9222 0.0000 0.0000 C 0 0 4.0359 1.2135 0.0000 O 0 0 2.6043 0.7226 0.0000 C 0 0 1.2953 1.4998 0.0000 N 0 0 0.0000 0.7226 0.0000 C 0 0 -1.2953 1.4998 0.0000 C 0 0 -1.2919 3.0001 0.0000 O 0 0 -2.3294 3.6032 0.0000 C 0 0 -2.6043 0.7226 0.0000 C 0 0 -4.0359 1.2135 0.0000 O 0 0 -4.9222 0.0000 0.0000 C 0 0 -4.0359 -1.2135 0.0000 O 0 0 -2.6043 -0.7090 0.0000 C 0 0 -1.2953 -1.4862 0.0000 C 0 0 0.0000 -0.7090 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 10 1 0 M END > COc1c2ccoc2nc3c(OC)c4OCOc4cc13 > 522-06-5 > EPA1 > 1 > FLINDERAM > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 273.24084 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2091 2.9917 0.0000 N 0 0 -6.2512 3.5866 0.0000 O 0 0 -4.1730 3.5971 0.0000 O 0 0 -7.7907 -1.5158 0.0000 N 0 0 -8.8311 -0.9179 0.0000 O 0 0 -7.7886 -2.7158 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 20 2 1 0 M END > Oc1ccc(Nc2ccc(cc2N(=O)O)N(=O)O)cc1 > 119-15-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 279.24872 > CV5 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 1.3269 4.9417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 -1.0226 3.6090 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 5 1 0 21 15 1 0 M END > CCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13 > 75464-10-7 > CCRIS > 1 > PRDITHR10 > MANNISTO,PT, KIRKLAND,D, VILUKSELA,M AND TIKKANEN,L, TOXICOLOGICALSTUDIES WITH DITHRANOL AND ITS 10-ACYL ANALOGS, ARCH. TOXICOL. 59(3):180-185,1986 > 0 > 0 > 0 > 0 > 282.29066 > CV2 $$$$ SciTegic02060916132D 52 57 0 0 0 0 999 V2000 1.4371 20.6744 0.0000 O 0 0 1.4260 19.4745 0.0000 C 0 0 2.4598 18.8652 0.0000 O 0 0 0.1191 18.7366 0.0000 C 0 0 0.1078 17.2366 0.0000 C 0 0 -1.1969 16.4963 0.0000 C 0 0 -2.4902 17.2562 0.0000 C 0 0 -2.4789 18.7561 0.0000 C 0 0 -1.1743 19.4963 0.0000 C 0 0 -1.1653 20.6963 0.0000 O 0 0 -1.2112 14.9956 0.0000 N 0 0 -2.5176 14.2568 0.0000 N 0 0 -2.5320 12.7560 0.0000 C 0 0 -3.8366 12.0158 0.0000 C 0 0 -3.8479 10.5158 0.0000 C 0 0 -2.5545 9.7560 0.0000 C 0 0 -1.2499 10.4963 0.0000 C 0 0 -1.2386 11.9963 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.5870 -3.7544 0.0000 N 0 0 -2.5812 -5.2552 0.0000 C 0 0 -3.8758 -6.0130 0.0000 C 0 0 -3.8669 -7.5130 0.0000 C 0 0 -2.5634 -8.2553 0.0000 C 0 0 -2.5563 -9.4552 0.0000 O 0 0 -1.2688 -7.4976 0.0000 C 0 0 -1.2777 -5.9976 0.0000 C 0 0 0.0369 -8.2376 0.0000 C 0 0 1.0717 -7.6300 0.0000 O 0 0 0.0461 -9.4376 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 6 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 3 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 3 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 39 33 1 0 38 40 1 0 40 41 2 0 40 42 1 0 30 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 27 1 0 48 43 1 0 45 49 1 0 49 50 2 0 49 51 2 0 49 52 1 0 M END > OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(N=Nc5ccc(O)c(c5)C(=O)O)c6cc(ccc46)S(=O)(=O)O > 3626-29-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 716.67556 > CV1 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 2.6438 9.4300 0.0000 O 0 0 2.6370 8.2301 0.0000 N 0 0 3.6731 7.6245 0.0000 O 0 0 1.3328 7.4874 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 0.0414 9.4425 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 6 21 2 0 21 22 1 0 22 23 2 0 23 4 1 0 23 24 1 0 M END > ON(=O)c1cc(NS(=O)(=O)c2cccc3cccnc23)ccc1Cl > 158729-30-7 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 0 > 0 > 0 > 365.79148 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=O)N(O)c1ccc(cc1)N(=O)O > 67274-52-6 > CCRIS > 1 > . > CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985 > 0 > 1 > 0 > 0 > 198.176 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 11.6999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CCCCCCCCCC(=O)O > 334-48-5 > VITIC > 0 > CAPRATE;DEDP;JM-280 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 172.2646 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.6391 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2606 0.1503 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(CSC(F)(F)C(F)Cl)C(=O)O > 96563-01-8 > CCRIS > 0 > . > VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FO RMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988 > 0 > 0 > 0 > 1 > 237.62778 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -0.3098 -3.5289 0.0000 C 0 0 0.7255 -2.9221 0.0000 O 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 5.6440 -1.2674 0.0000 O 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 0.7255 3.0922 0.0000 O 0 0 -0.3098 3.6990 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 4 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 3 1 0 18 14 2 0 M END > COc1c2OC(=O)C=Cc2c(OC)c3ccoc13 > 482-27-9 > EPA1 > 0 > ISOPIMPIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 246.21549 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -3.3243 5.8754 0.0000 C 0 0 -2.2878 5.2708 0.0000 N 0 0 -2.2935 3.7700 0.0000 C 0 0 -3.3352 3.1743 0.0000 O 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.1658 1.0705 0.0000 C 0 0 3.1810 -1.0255 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 6 1 0 16 10 2 0 M END > CNC(=O)Oc1cccc2CC(C)(C)Oc12 > 1563-66-2 > EPA1 > 0 > CARBOFURA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 221.2524 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 3 12 13 3 0 M END > CC(C)(C)OC(=O)C(N)CN=N#N > 108283-47-2 > CCRIS > 1 > . > LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987 > 0 > 0 > 0 > 0 > 186.21166 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 M END > CCCCOC(=O)COc1ccc(Cl)cc1Cl > 94-80-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 277.14376 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Nc1ccc(Cl)c(Cl)c1Cl > 634-67-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 196.46166 > CV3 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 0.0882 -4.4161 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 11 1 0 20 21 2 0 21 4 1 0 21 8 1 0 M END > Cc1cc2cccc3ccc4c5ccccc5cc1c4c23 > 31647-36-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 M END > CC=CC=C > 1574-41-0 > CCRIS > 0 > . > MADHURSREE,B GOTO,S OHKUBO,T TIAN,H ANDO,F FUKUHARA,M TOHKIN,M ANDWATANABE,I, MUTAGENICITY TESTING OF 1,3-BUTADIENE, 1,4-PENTADIENE-3-OL,ISOPRENE-2,4-HEXADIENE, CIS- AND TRANS-PIPERYLENE, J. HEALTH SC I. 48(1):73-78,2002 > 0 > 0 > 0 > 0 > 68.11702 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1cccc2cccnc12 > 611-33-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 163.60363 > CV2 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 -6.5120 9.4483 0.0000 O 0 0 -6.5096 8.2483 0.0000 C 0 0 -5.2087 7.4998 0.0000 C 0 0 -5.2057 5.9989 0.0000 N 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.9017 -3.7496 0.0000 C 0 0 -3.9048 -5.2504 0.0000 C 0 0 -5.2057 -5.9989 0.0000 N 0 0 -5.2087 -7.4998 0.0000 C 0 0 -6.5096 -8.2483 0.0000 C 0 0 -6.5120 -9.4483 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 11 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 22 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 8 1 0 32 19 2 0 M END > OCCNCCNc1ccc(NCCNCCO)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 65271-80-9 > EPA1 > 1 > MITOXANTR;MITOXAHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 444.48091 > TRAIN $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.1887 -7.2113 0.0000 C 0 0 5.1901 -6.0113 0.0000 N 0 0 6.2302 -5.4128 0.0000 C 0 0 3.8917 -5.2586 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 O 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 2.8671 1.3455 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 M END > CN(C)CCOC(c1ccccc1)c2ccccc2C > 341-69-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 269.38132 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.5737 -3.3991 0.0000 C 0 0 -2.5225 -2.8202 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.1708 -2.0228 0.0000 C 0 0 1.1661 -3.2228 0.0000 C 0 0 3.7709 -2.0306 0.0000 C 0 0 5.0733 -1.2849 0.0000 C 0 0 6.1107 -1.8879 0.0000 O 0 0 5.0772 -0.0849 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 20 9 2 0 20 21 1 0 21 22 1 0 22 3 1 0 22 8 2 0 M END > CCc1c(O)ccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 > NOCAS_M231 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 303.35294 > CV5 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.3386 4.6401 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 11 1 0 17 18 1 0 17 19 1 0 19 8 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 4 1 0 22 7 1 0 22 23 1 0 M END > CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C > 57-83-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 314.46169 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc(c(C)c1N(=O)O)N(=O)O > 603-02-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 200.19188 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 N 0 0 1.3070 5.2502 0.0000 C 0 0 2.6060 6.0003 0.0000 C 0 0 2.6060 7.5003 0.0000 C 0 0 1.3070 8.2503 0.0000 C 0 0 0.0079 7.5003 0.0000 C 0 0 0.0079 6.0003 0.0000 C 0 0 1.3070 9.7511 0.0000 S 0 0 2.3459 10.3518 0.0000 O 0 0 0.2676 10.3508 0.0000 O 0 0 1.3065 10.9511 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 4 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 2 1 0 20 21 1 0 M END > Cc1cc(N=Nc2ccc(cc2)S(=O)(=O)O)c(N)cc1N > 6300-61-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 306.34026 $$$$ SciTegic02060916132D 51 55 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 7.7928 -6.0048 0.0000 C 0 0 9.0914 -5.2526 0.0000 C 0 0 10.3931 -5.9981 0.0000 C 0 0 11.6896 -5.2436 0.0000 C 0 0 11.6844 -3.7436 0.0000 C 0 0 12.9800 -2.9861 0.0000 N 0 0 14.2852 -3.7271 0.0000 C 0 0 15.3204 -3.1202 0.0000 C 0 0 12.9727 -1.4853 0.0000 C 0 0 14.2684 -0.7277 0.0000 C 0 0 14.2633 0.7723 0.0000 C 0 0 15.5597 1.5268 0.0000 C 0 0 16.8613 0.7813 0.0000 C 0 0 16.8665 -0.7187 0.0000 C 0 0 15.5701 -1.4732 0.0000 C 0 0 18.1689 -1.4646 0.0000 S 0 0 19.2064 -0.8617 0.0000 O 0 0 18.1726 -2.6646 0.0000 O 0 0 19.2099 -2.0615 0.0000 O 0 0 10.3828 -2.9981 0.0000 C 0 0 9.0864 -3.7526 0.0000 C 0 0 7.7953 -7.5056 0.0000 C 0 0 9.0947 -8.2553 0.0000 C 0 0 9.0952 -9.7553 0.0000 C 0 0 7.7964 -10.5057 0.0000 C 0 0 6.4971 -9.7562 0.0000 C 0 0 6.4966 -8.2562 0.0000 C 0 0 7.7969 -12.0065 0.0000 S 0 0 8.8360 -12.6068 0.0000 O 0 0 6.7577 -12.6066 0.0000 O 0 0 7.7968 -13.2065 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 3 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 3 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 34 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 25 40 1 0 40 41 2 3 41 22 1 0 21 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 45 48 1 0 48 49 2 0 48 50 2 0 48 51 1 0 M END > CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=N(CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(cc5)S(=O)(=O)O > 5141-20-8 > CCRIS > 1 > LIGHTGRSF > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 750.90062 > CV3 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 3.9021 2.5316 0.0000 N 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 15 17 1 0 17 4 2 0 17 11 1 0 M END > Nc1cc2c3ccccc3c4cccc(c1)c24 > 13177-26-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 217.26524 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 3.8574 -1.6113 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 4 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 M END > Cc1cc2c(C)c3ccccc3nc2c4ccccc14 > 10567-95-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 257.3291 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Br 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 0 4 9 1 0 M END > OC(=O)C(=C(Br)C=O)Br > 488-11-9 > CCRIS > 1 > . > LALONDE,RT AND LEO,HR, INTERACTIVE CHLORINE-BY-BROMINE ANDHYDROGEN-BY-HYDROXYL GROUP REPLACEMENT EFFECTS IN 2(5H)-FURANONE MUTAGENICITY,CHEM. RES. TOXICOL. 7(6):779-783, 1994 > 0 > 1 > 0 > 1 > 257.86487 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 S 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 M END > O=C1CSC(=S)N1 > 141-84-4 > VITIC > 0 > RHODANINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 133.19201 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 C 0 0 5.1850 -8.7117 0.0000 C 0 0 5.1894 -6.0109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8983 -0.7549 0.0000 C 0 0 4.9386 -0.1567 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 3 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CC(C)(C)OC(=O)ON=C(C#N)c1ccccc1 > 58632-95-4 > CCRIS > 0 > . > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 246.26186 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > BrCC=C > 106-95-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 120.9758 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 5 1 0 12 13 2 0 9 14 1 0 M END > CCC(C)N1C(=O)NC(=C(Br)C1=O)C > 314-40-9 > GENETOX > 0 > . > REPORT (LSU-5612):14 PP,1978 > 0 > 0 > 0 > 0 > 261.11572 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 C 0 0 0.5656 5.1112 0.0000 S 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 9 1 0 M END > ON(=O)c1oc(cc1)c2cscn2 > 53757-28-1 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 0 > 0 > 0 > 198.19914 > CV3 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 6.2520 -4.6525 0.0000 N 0 0 5.7601 -5.7471 0.0000 C 0 0 6.4623 -6.7201 0.0000 N 0 0 4.2669 -5.8982 0.0000 N 0 0 3.3886 -4.6812 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1.2830 -6.2026 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.3046 -10.0705 0.0000 O 0 0 1.2970 -11.1818 0.0000 C 0 0 -0.0712 -10.5669 0.0000 C 0 0 0.0908 -9.0756 0.0000 C 0 0 1.6003 -12.6490 0.0000 N 0 0 0.7046 -13.4475 0.0000 O 0 0 2.7396 -13.0258 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 2 0 11 14 1 0 14 15 2 0 14 16 1 0 6 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 19 2 0 21 24 1 0 24 25 2 0 24 26 1 0 M END > NC(=N)NN=C(C=Cc1oc(cc1)N(=O)O)C=Cc2oc(cc2)N(=O)O > 2315-20-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 364.31343 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 2.5073 -2.0937 0.0000 Cl 0 0 2.3100 -0.9100 0.0000 C 0 0 2.6900 -0.2700 0.0000 C 0 0 3.8900 -0.2700 0.0000 Cl 0 0 1.2100 0.5700 0.0000 C 0 0 2.4060 0.6683 0.0000 Cl 0 0 -0.5300 0.0000 0.0000 C 0 0 -1.5200 0.5700 0.0000 C 0 0 -3.0700 0.5700 0.0000 O 0 0 -4.0000 -0.4300 0.0000 S 0 0 -5.2000 -0.4300 0.0000 O 0 0 -3.1500 -1.4900 0.0000 O 0 0 -1.6300 -1.4900 0.0000 C 0 0 -0.9400 -0.8200 0.0000 C 0 0 0.8000 0.0000 0.0000 C 0 0 0.9178 -1.1942 0.0000 Cl 0 0 0.9700 2.0400 0.0000 C 0 0 2.0416 2.5801 0.0000 Cl 0 0 -0.0391 2.6894 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 7 1 0 14 15 1 0 15 2 1 0 15 16 1 0 15 17 1 0 17 5 1 0 17 18 1 0 17 19 1 0 M END > ClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl > NOCAS_M526 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 406.92513 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Clc1ccc(Cl)c(Cl)c1 > 120-82-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 181.44702 $$$$ SciTegic02060916132D 46 51 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.8069 3.2426 0.0000 C 0 0 -5.8122 4.7426 0.0000 C 0 0 -7.1138 5.4881 0.0000 C 0 0 -8.4102 4.7336 0.0000 C 0 0 -9.4515 5.3300 0.0000 O 0 0 -8.4050 3.2336 0.0000 C 0 0 -9.4422 2.6300 0.0000 C 0 0 -7.1034 2.4881 0.0000 O 0 0 -7.1190 6.9888 0.0000 N 0 0 -8.4218 7.7324 0.0000 C 0 0 -8.4294 9.2324 0.0000 C 0 0 -7.1341 9.9889 0.0000 O 0 0 -5.8313 9.2455 0.0000 C 0 0 -5.8238 7.7455 0.0000 C 0 0 -4.5202 7.0017 0.0000 C 0 0 -3.4779 6.4070 0.0000 N 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -6.8060 -3.3447 0.0000 O 0 0 -4.4674 -3.4983 0.0000 C 0 0 -4.4684 -4.6983 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 20 1 0 22 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 33 34 1 0 34 35 3 0 18 36 1 0 36 13 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 10 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 3 1 0 42 7 2 0 15 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(C(O)C(C)O5)N6CCOCC6C#N)c4c(O)c3C(=O)c12)C(=O)CO > NOCAS_M456 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 638.61856 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 N 0 0 -1.5548 -3.6021 0.0000 C 0 0 -3.8933 -3.7570 0.0000 N 0 0 -3.8916 -4.9570 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 7 13 2 0 13 3 1 0 M END > COc1cccc(CN(C)N=O)c1 > 98736-45-9 > CCRIS > 1 > . > SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986 > 0 > 1 > 0 > 1 > 180.20377 > CV5 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1 2 3 0 M END > O#C > 13007-92-6 > VITIC > 0 > FEPENTACA;NICO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 29.01804 > CV1 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 -7.5269 5.8600 0.0000 C 0 0 -6.4889 5.2579 0.0000 C 0 0 -6.4910 3.7571 0.0000 C 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0058 3.0010 0.0000 N 0 0 -1.2905 3.7573 0.0000 C 0 0 -1.2846 5.2581 0.0000 C 0 0 -2.5809 6.0145 0.0000 C 0 0 -2.5750 7.5153 0.0000 N 0 0 -3.8713 8.2716 0.0000 C 0 0 -3.8655 9.7724 0.0000 C 0 0 -4.9019 10.3772 0.0000 Cl 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 11 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 18 27 1 0 27 9 1 0 27 28 2 0 28 6 1 0 M END > CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2n1 > 38915-38-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 421.36333 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1cc(C)cc(N)c1 > 108-69-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 121.17964 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 M END > Oc1c(Cl)cc(Cl)c(Cl)c1Cl > 58-90-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 231.89148 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > CC(=O)Oc1cccc2cccnc12 > 2598-29-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 187.19466 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 F 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 2 1 0 M END > Fc1cc(F)c2cccnc2c1 > 34522-72-0 > CCRIS > 1 > . > KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999 > 1 > 1 > 0 > 1 > TRAIN > 165.1395 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 O 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 C 0 0 15.5999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 M END > CCCCCCCCCCOC(=O)C(=C)C > 3179-47-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.35504 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(=O)C(=O)c1ccccc1 > 579-07-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 148.15862 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Cc1ccc2cc3ccccc3c(C)c2c1 > 27532-75-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 206.28235 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 3.6393 -2.9446 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 11 1 0 M END > Nc1ncnc2c1ncn2C3CC(O)C(CO)O3 > 958-09-8 > CCRIS > 0 > . > INOUE,T, MURAKAMI,K AND FUFII,T, MUTAGENIC POTENTIAL OF CORDYCEPIN(3'-DEOXYADENOSINE) IN SALMONELLA AND SOYBEAN TESTER STRAINS, MUTAT. RES.174(3):179-182, 1986 > 0 > 0 > 0 > 0 > 251.24192 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.3394 0.1503 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CC(C)S > 75-33-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 76.16062 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 Cl 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Clc1cccc2cc3ccccc3cc12 > 4985-70-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.67426 > CV5 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.4451 -1.0098 0.0000 S 0 0 -6.1951 0.2893 0.0000 C 0 0 -7.6175 0.9730 0.0000 C 0 0 -7.8789 2.4500 0.0000 C 0 0 -6.7304 3.4149 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 8 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > c1ccc2c(c1)cc3sc4cccc5ccc2c3c45 > 72076-98-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 258.337 > CV1 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.1357 0.4841 0.0000 C 0 0 -5.7998 1.6362 0.0000 C 0 0 -6.6298 2.5028 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.9834 -0.8405 0.0000 O 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 8 1 0 20 21 2 0 21 11 1 0 21 16 1 0 M END > CC(=O)Nc1ccc2ccc3c(O)ccc4ccc1c2c34 > 91598-91-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 275.30131 > CV2 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -7.5464 5.8370 0.0000 C 0 0 -6.5051 5.2406 0.0000 C 0 0 -5.2086 5.9951 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -5.1983 2.9951 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 7 1 0 23 12 2 0 5 24 1 0 24 25 2 0 25 2 1 0 M END > Cc1ccc(Nc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)cc1 > 81-48-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 329.34869 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 6 1 0 M END > CC(=O)N(O)c1ccc(Cl)c(Cl)c1 > 86412-49-9 > CCRIS > 0 > . > MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYP OXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988 > 0 > 0 > 0 > 1 > 220.05268 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.4140 -2.9233 0.0000 O 0 0 -6.3617 -1.7244 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0604 -3.3481 0.0000 C 0 0 -2.0831 -3.9758 0.0000 O 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 6 1 0 21 22 2 0 22 3 1 0 M END > OCc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1 > 160543-04-4 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 289.3279 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 Cl 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > ClC(C(=O)NCc1ccccc1)c2ccccc2 > 27946-19-6 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 0 > 259.73076 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 M END > CC(O)C(N)C(O)C(O)C=O > 8065-41-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 163.17172 > CV1 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 Cl 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 Cl 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 Cl 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 Cl 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 9 1 0 18 19 1 0 19 20 1 0 20 7 1 0 20 21 2 0 21 2 1 0 21 22 1 0 M END > Clc1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)c(Cl)c(Cl)c3Oc2c1Cl > 3268-87-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 459.75119 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 9 1 0 17 18 2 0 M END > OCC1OC(CC1O)N2C=C(C=O)C(=O)NC2=O > 4494-26-2 > CCRIS > 0 > . > PATEL,U, BHIMANI,R AND FRENKEL,K, MECHANISM OF MUTAGENICITY BY5-HYDROPEROXYMETHYL-2'-DEOXYURIDINE, AN INTERMEDIATE PRODUCT OF IONIZINGRADIATION, IN BACTERIA. HPMDU BACTERIAL MUTAGENICITY AND OXIDATION OF DNA BASES,MUTAT. RES. 283(2):145-156, 1992 > 0 > 0 > 0 > 1 > 256.21207 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 3.2676 -2.7548 0.0000 O 0 0 4.0197 -1.4569 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.3083 -0.6878 0.0000 C 0 0 5.8327 0.6954 0.0000 C 0 0 7.3130 0.9379 0.0000 C 0 0 8.2631 -0.2228 0.0000 C 0 0 7.7330 -1.6260 0.0000 C 0 0 6.2527 -1.8685 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > O1C(C1c2ccccc2)c3ccccc3 > 1689-71-0 > CCRIS > 0 > STILBENEO > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 1 > 196.24448 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -4.1791 3.1465 0.0000 O 0 0 -4.1318 1.9474 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 12 1 0 21 22 2 0 22 5 1 0 22 9 1 0 M END > OCc1cc2cccc3ccc4cc5ccccc5c1c4c23 > 94500-53-5 > CCRIS > 0 > . > BALL,JC, FOXALL-VANAKEN,S, LEON,AA, DAUB,GH AND JAGT,DLV, 11-AND 12-CHLOROMETHYLBENZO[A]PYRENE ARE POTENT DIRECT-ACTING MUTAGENS IN THE AMES ASSAY,MUTAT. RES. 142(4):141-144, 1985 > 0 > 1 > 0 > 1 > 282.33525 > CV3 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -6.2791 -3.3902 0.0000 O 0 0 -5.2400 -2.7900 0.0000 C 0 0 -3.9400 -3.5400 0.0000 C 0 0 -3.9420 -4.7400 0.0000 O 0 0 -2.6300 -2.7900 0.0000 C 0 0 -1.3200 -3.5400 0.0000 C 0 0 0.0000 -2.7900 0.0000 C 0 0 0.0000 -1.3100 0.0000 C 0 0 1.2700 -0.5600 0.0000 C 0 0 3.8900 -0.5600 0.0000 C 0 0 3.8900 0.9100 0.0000 C 0 0 2.5800 1.6500 0.0000 C 0 0 1.2700 0.9100 0.0000 C 0 0 0.0000 1.6500 0.0000 C 0 0 -1.3200 0.9100 0.0000 C 0 0 -1.3200 -0.5600 0.0000 C 0 0 -2.6300 -1.3100 0.0000 C 0 0 -3.9400 -0.5600 0.0000 C 0 0 -5.1500 0.1400 0.0000 O 0 0 -5.2400 -1.3100 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 1 0 16 17 2 0 17 5 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 18 1 0 M END > OC1C(O)c2ccc3c4CCCc4ccc3c2C5OC15 > 145627-70-9 > CCRIS > 1 > . > PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOG ENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993 > 0 > 1 > 0 > 1 > 268.30714 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 2 1 0 14 6 2 0 M END > Cc1nccc2c3ccccc3[nH]c12 > 21655-84-5 > EPA1 > 1 > C-383 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 182.2212 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 6.0711 3.6813 0.0000 C 0 0 5.0332 3.0789 0.0000 O 0 0 5.0356 1.5781 0.0000 C 0 0 6.0760 0.9801 0.0000 O 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 N 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 1 0 19 21 1 0 21 5 1 0 21 22 1 0 22 23 2 0 M END > COC(=O)C1Cc2c([nH]c3ccc(cc23)N(=O)O)C(C)N1N=O > 144605-96-9 > CCRIS > 1 > . > SALVI,NA, CHOUGHULEY,AS, SHETTY,TK AND BHATTACHARYA,RK, NITROSATIONAND MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE DERIVATIVES, TOXICOL. ENVIRON.CHEM. 36(1-2):47-56, 1992 > 0 > 1 > 0 > 0 > 320.30064 > CV1 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 4.9292 -5.8600 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.4568 0.0000 Cl 0 0 -9.0998 3.7409 0.0000 N 0 0 -10.1382 3.1394 0.0000 O 0 0 -9.1020 4.9409 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 21 25 1 0 25 26 2 0 25 27 1 0 M END > CCN(CCN(C)(C)C)c1ccc(cc1)N=Nc2ccc(cc2Cl)N(=O)O > 14097-03-1 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 1 > 0 > 0 > 393.91092 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 C 0 0 2.3396 -3.5967 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 6 1 0 12 13 2 0 13 3 1 0 7 14 1 0 14 15 1 0 M END > COc1ccc2C(=CC(=O)Oc2c1)CBr > 35231-44-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 269.09136 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 N 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc2nc3cc(N)ccc3nc2c1 > 120209-97-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 210.2346 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.5694 -3.4013 0.0000 C 0 0 -2.5194 -2.8203 0.0000 C 0 0 -1.4915 -3.4394 0.0000 C 0 0 -2.5414 -4.0201 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 10 1 0 18 13 1 0 M END > CC(C)(C)c1c(N)ccc2c1Cc3ccccc23 > 389104-59-0 > CCRIS > 0 > . > GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTA T. RES. 498(1-2):19-37,2001 > 0 > 1 > 0 > 1 > 237.33946 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 M END > c1ccc2ccccc2c1 > 91-20-3 > VITIC > 0 > NAPHTHALE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.17052 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > COc1ccc(O)cc1 > 150-76-5 > VITIC > 0 > MEQUINOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 124.13722 > TRAIN $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -5.0705 0.3857 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 12 1 0 18 19 2 0 19 5 1 0 19 9 1 0 M END > CN1CCc2c1ccc3ccc4ccc(O)cc4c23 > 98033-22-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 249.3071 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 3.9217 -1.7533 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3c4C=CCCc4cc5ccc1c2c35 > 132742-04-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 301.3386 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > CC(O)CNCC(C)O > NOCAS_M534 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 133.18879 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 2 0 9 1 1 0 M END > c1ccc2[nH]cnc2c1 > 51-17-2 > VITIC > 0 > BENZIMIDA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 118.13594 $$$$ SciTegic02060916132D 23 23 0 0 0 0 999 V2000 11.6969 0.4681 0.0000 O 0 0 11.6990 -0.7319 0.0000 C 0 0 12.7394 -1.3297 0.0000 O 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 7.7998 -2.9895 0.0000 C 0 0 6.7608 -3.5898 0.0000 O 0 0 8.8391 -3.5895 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 12 1 0 19 20 1 0 6 21 1 0 21 22 2 0 21 23 1 0 M END > OC(=O)CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O > 66850-95-1 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984 > 0 > 0 > 0 > 0 > 384.59648 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1.2761 -0.7669 0.0000 S 0 0 1.2770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 M END > COP(=O)(OC)SC > 152-20-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 156.14052 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > CCc1ccnc2ccccc12 > 19020-26-9 > CCRIS > 0 > . > SAEKI,K, TAKAHASHI,K AND KAWAZOE,Y, POTENT MUTAGENIC POTENTIAL OF4-METHYLQUINOLINE: METABOLIC AND MECHANISTIC CONSIDERATIONS, BIOL. PHARM. BULL.19(4):541-546, 1996 > 0 > 0 > 0 > 0 > 157.21174 > CV1 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 8.9994 -1.8434 0.0000 C 0 0 7.8179 -1.6337 0.0000 C 0 0 6.8512 -2.7817 0.0000 C 0 0 5.3734 -2.5195 0.0000 O 0 0 4.4068 -3.6675 0.0000 C 0 0 2.9293 -3.4038 0.0000 C 0 0 2.1564 -4.3217 0.0000 O 0 0 2.4180 -1.9928 0.0000 O 0 0 0.9405 -1.7291 0.0000 C 0 0 0.4275 -0.3196 0.0000 C 0 0 -1.0498 -0.0591 0.0000 C 0 0 -2.0139 -1.2082 0.0000 N 0 0 -3.1957 -0.9998 0.0000 C 0 0 -1.5009 -2.6177 0.0000 C 0 0 -0.0237 -2.8782 0.0000 C 0 0 4.9181 -5.0785 0.0000 C 0 0 6.3949 -5.3411 0.0000 C 0 0 6.9060 -6.7513 0.0000 C 0 0 5.9401 -7.8990 0.0000 C 0 0 4.4633 -7.6365 0.0000 C 0 0 3.9523 -6.2262 0.0000 C 0 0 3.8962 -2.2562 0.0000 C 0 0 5.1966 -1.5087 0.0000 C 0 0 5.1995 -0.0087 0.0000 C 0 0 3.9019 0.7438 0.0000 C 0 0 2.6014 -0.0038 0.0000 C 0 0 2.5986 -1.5038 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 9 1 0 5 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 5 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CCCOC(C(=O)OC1CCN(C)CC1)(c2ccccc2)c3ccccc3 > 54556-98-8 > EPA1 > 0 > PROPIVERI;PROPIVHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 367.48126 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > CCCCN(=O)O > 34430-24-5 > CCRIS > 0 > . > CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSA Y, MUTAT. RES.261(3):197-207, 1991 > 0 > 0 > 0 > 0 > 105.13564 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5989 1.5003 0.0000 C 0 0 -3.8987 2.2073 0.0000 C 0 0 -3.9004 3.7073 0.0000 C 0 0 -2.6022 4.4587 0.0000 C 0 0 -1.3023 3.7102 0.0000 C 0 0 -1.3006 2.2102 0.0000 C 0 0 -3.8974 0.7469 0.0000 C 0 0 -3.8943 -0.7531 0.0000 C 0 0 -5.1918 -1.5058 0.0000 C 0 0 -6.4924 -0.7585 0.0000 C 0 0 -7.5303 -1.3607 0.0000 O 0 0 -6.4955 0.7415 0.0000 C 0 0 -5.1980 1.4942 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > Oc1ccc(cc1)C2(CCCCC2)c3ccc(O)cc3 > 843-55-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 268.3502 > CV1 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 O 0 0 1.0157 -3.6164 0.0000 P 0 0 -0.1779 -3.7398 0.0000 S 0 0 0.3890 -5.0121 0.0000 O 0 0 -1.1040 -5.1652 0.0000 C 0 0 -1.5956 -6.2599 0.0000 C 0 0 1.6281 -2.2462 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 Cl 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 -2.6394 0.8543 0.0000 C 0 0 -3.5300 0.0501 0.0000 C 0 0 -2.8910 2.0276 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 10 2 0 14 16 1 0 16 17 1 0 16 18 1 0 M END > CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C > 42509-80-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 313.74134 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -5.2024 2.6932 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 12 2 1 0 M END > Nc1ccc(C=CC(=O)O)cc1 > 2393-18-2 > CCRIS > 0 > . > EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991 > 0 > 0 > 0 > 0 > 163.17326 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Fc1ccc(CCl)cc1 > 352-11-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 144.57394 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(C)c(C)c1 > 95-63-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.19158 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > CCOCC(=O)O > 627-03-2 > EPA1 > 0 > POLYDIOXA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 104.10452 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 3 1 0 M END > ONc1ccc(Oc2ccccc2)cc1 > 39501-62-7 > CCRIS > 1 > . > GUPTA,RL, DEY,DK AND JUNEJA,TR, MUTAGENICITY OF 4-NITRODIPHENYL ETHERAND ITS METABOLITES, TOXICOL. LETT. 34(1):13-21, 1986 > 0 > 1 > 1 > 1 > 201.22124 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 10 12 1 0 M END > NC(Cc1ccccc1)C(=O)O > 150-30-1 > CCRIS > 0 > . > WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997 > 1 > 0 > 0 > 0 > TRAIN > 165.18914 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 N 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > Nc1ccc(cc1N)c2ccc(N)c(N)c2 > 91-95-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 214.26636 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 1.4975 -3.0485 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 20 2 1 0 20 11 1 0 M END > Cc1cc2c(O)cccc2c3cc4ccccc4cc13 > 78996-87-9 > CCRIS > 1 > . > MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985 > 0 > 1 > 0 > 0 > 258.31385 > CV5 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -14.0387 1.3277 0.0000 C 0 0 -12.9978 0.7306 0.0000 O 0 0 -11.6996 1.4837 0.0000 C 0 0 -11.7059 2.9837 0.0000 C 0 0 -10.4100 3.7391 0.0000 C 0 0 -9.1077 2.9946 0.0000 C 0 0 -9.1016 1.4945 0.0000 C 0 0 -10.3975 0.7391 0.0000 C 0 0 -10.3881 -0.7617 0.0000 O 0 0 -9.3456 -1.3558 0.0000 C 0 0 -7.8096 3.7478 0.0000 C 0 0 -7.8125 4.9478 0.0000 O 0 0 -6.5078 3.0010 0.0000 N 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 22 1 0 28 29 2 0 29 19 1 0 M END > COc1ccc(cc1OC)C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4c3 > 81840-15-5 > EPA1 > 0 > DR9805258 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 395.4516 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 M END > CCCC(=O)OCC > 105-54-4 > EPA1 > 0 > DR9601704 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 116.15827 > CV4 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 0.8068 3.7185 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 15 1 0 21 22 1 0 21 23 1 0 23 12 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 8 1 0 27 11 1 0 27 28 1 0 M END > CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(=O)C12C > 4560-58-1 > CCRIS > 0 > . > MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991 > 0 > 0 > 0 > 0 > 390.55612 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -3.8405 2.1853 0.0000 O 0 0 -3.8385 0.9853 0.0000 N 0 0 -4.8770 0.3840 0.0000 O 0 0 -2.5371 0.2373 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.8944 2.4276 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 4 1 0 14 15 2 0 15 7 1 0 15 11 1 0 M END > ON(=O)c1ccc2cccc3C=Cc1c23 > 10353-98-7 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 0 > 0 > 0 > 199.20536 > CV5 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.4608 1.3502 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 M END > CC(C)(COC(=O)C=C)COC(=O)C=C > 2223-82-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.24234 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -5.2243 -2.3291 0.0000 O 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -2.5134 -2.7038 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 2 0 18 5 1 0 18 19 1 0 19 2 1 0 19 20 2 0 M END > O=C1C=Cc2ccc3c(ccc4ccccc34)c2C1=O > 103088-83-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 258.27079 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1c(O)cccc1O > 608-25-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 124.13722 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -6.1855 12.1770 0.0000 C 0 0 -5.1428 12.7709 0.0000 C 0 0 -5.1339 14.2709 0.0000 C 0 0 -3.8305 15.0132 0.0000 C 0 0 -2.5359 14.2555 0.0000 C 0 0 -2.5447 12.7556 0.0000 C 0 0 -3.8482 12.0131 0.0000 C 0 0 -3.8540 10.5123 0.0000 N 0 0 -2.5576 9.7561 0.0000 N 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 16 1 0 26 21 1 0 13 27 1 0 27 28 1 0 27 29 2 0 29 10 1 0 M END > Cc1ccccc1N=Nc2ccc(N=Nc3c(O)ccc4ccccc34)c(C)c2 > 85-83-6 > EPA1 > 1 > SUDAN-4 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 380.44179 > CV4 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 0.0534 7.2069 0.0000 C 0 0 0.0404 6.0070 0.0000 O 0 0 1.3315 5.2417 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 3.9294 5.2172 0.0000 C 0 0 5.2377 5.9527 0.0000 N 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 6.5159 3.9883 0.0000 O 0 0 7.5616 4.5766 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.4967 -0.7456 0.0000 N 0 0 7.5351 -0.1441 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 15 1 0 28 23 1 0 25 29 1 0 29 30 2 3 30 31 3 0 M END > COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4cc(ccc24)N=N#N > 80266-02-0 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 434.47102 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.4293 3.7018 0.0000 C 0 0 0.0900 2.6200 0.0000 C 0 0 1.6200 2.6200 0.0000 C 0 0 2.5800 1.3900 0.0000 C 0 0 4.1200 1.5500 0.0000 O 0 0 4.7500 0.1400 0.0000 C 0 0 5.9242 -0.1074 0.0000 O 0 0 3.6000 -0.9000 0.0000 C 0 0 3.7200 -2.0940 0.0000 C 0 0 2.2500 -0.1000 0.0000 C 0 0 0.8600 -0.7800 0.0000 C 0 0 0.8668 -1.9800 0.0000 O 0 0 -0.5500 -0.1100 0.0000 C 0 0 -0.4926 -1.3086 0.0000 C 0 0 -0.8800 1.4100 0.0000 C 0 0 -2.4400 1.5400 0.0000 C 0 0 -3.0300 0.1100 0.0000 C 0 0 -1.8700 -0.9000 0.0000 C 0 0 -1.9761 -2.0953 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 10 4 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 2 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 13 1 0 18 19 2 0 M END > CC1CC2OC(=O)C(=C)C2C(O)C3(C)C1C=CC3=O > 6754-13-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 262.30101 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 5.1984 -2.7012 0.0000 C 0 0 3.8990 -0.7508 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6377 -2.1009 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CC(C)OS(=O)(=O)c1ccc(C)cc1 > 2307-69-9 > CCRIS > 1 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 214.28135 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 16 2 1 0 16 6 1 0 M END > Nc1cccc2nc3cccc(N)c3nc12 > 102877-14-5 > CCRIS > 0 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 1 > 210.2346 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 4.9298 -5.8604 0.0000 C 0 0 3.8917 -5.2586 0.0000 N 0 0 2.8516 -5.8570 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CN(C)CCC(c1ccccc1)c2ccccn2 > NOCAS_M323 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 240.3434 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > ON(=O)c1ccc(Cl)cc1 > 100-00-5 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 159.57034 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > CCc1cnccn1 > 13925-00-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 108.14112 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 C 0 0 0.5656 5.1112 0.0000 C 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 S 0 0 1.3461 6.3901 0.0000 N 0 0 0.7722 7.4440 0.0000 O 0 0 2.5457 6.3605 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > Nc1nc(cs1)c2cc(cs2)N(=O)O > 58139-51-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 229.27938 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 Cl 0 0 2.8649 2.8526 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 4 11 1 0 M END > OC(=O)C(=C(CCl)C(Cl)Cl)Cl > 215226-73-6 > CCRIS > 1 > . > FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998 > 0 > 1 > 0 > 1 > 237.89605 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Nc1ccc(C=O)cc1 > 556-18-3 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 121.13658 > CV5 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.7079 -6.1905 0.0000 O 0 0 0.3129 -5.5595 0.0000 S 0 0 1.3695 -6.1284 0.0000 O 0 0 0.3487 -6.7590 0.0000 O 0 0 0.2673 -4.0594 0.0000 O 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 15 1 0 24 19 1 0 M END > OS(=O)(=O)OCc1c2ccccc2cc3c1ccc4ccccc34 > 87976-77-0 > CCRIS > 1 > . > WATABE,T, HAKAMATA,Y, HIRATSUKA,A AND OGURA,K, A 7-HYDROXYMETHYLSULFATE ESTER AS AN ACTIVE METABOLITE OF THE CARCINOGEN,7-HYDROXYMETHYLBENZ[A]ANTHRACENE, CARCINOGENESIS 7(2):207-214, 1986 > 0 > 1 > 0 > 1 > 338.37706 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 Cl 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 Cl 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 2 1 0 20 7 2 0 M END > Oc1ccc(Cl)c2C(=O)c3c(O)ccc(Cl)c3C(=O)c12 > 6837-97-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 309.10103 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.1470 -8.1099 0.0000 O 0 0 5.1873 -7.5117 0.0000 S 0 0 6.2253 -8.1139 0.0000 O 0 0 5.1850 -8.7117 0.0000 O 0 0 5.1894 -6.0109 0.0000 O 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > OS(=O)(=O)ONNCCc1ccccc1 > 156-51-4 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 232.25688 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > OCc1ccc(cc1N(=O)O)N(=O)O > 4836-66-2 > CCRIS > 1 > . > MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985 > 0 > 1 > 0 > 0 > 202.1647 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 6 1 0 12 13 2 0 13 3 1 0 13 14 1 0 M END > CNc1ccc2ncc(C)nc2c1C > 156243-44-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 187.24102 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > CC(=O)Nc1cccc2ncccc12 > 42464-80-2 > CCRIS > 0 > . > JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991 > 0 > 0 > 0 > 1 > 186.2099 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > OC(CC(=O)O)C(=O)O > 676-46-0 > CCRIS > 0 > CYCLOPLAT;MALATE;KMALATE > FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994 > 0 > 0 > 0 > 0 > 134.08743 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 8 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 5 1 0 21 22 2 0 22 2 1 0 M END > Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(C)c2c1 > 160637-28-5 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 291.34377 > CV5 $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 4.9943 6.4546 0.0000 C 0 0 4.2566 7.7607 0.0000 C 0 0 2.7865 7.4627 0.0000 N 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 N 0 0 1.3173 3.7417 0.0000 N 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 C 0 0 1.3173 -3.7417 0.0000 N 0 0 1.3293 -5.2425 0.0000 N 0 0 2.6346 -5.9832 0.0000 C 0 0 2.7865 -7.4627 0.0000 N 0 0 4.2566 -7.7607 0.0000 C 0 0 4.9943 -6.4546 0.0000 C 0 0 3.9801 -5.3494 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 3.9801 5.3494 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 19 1 0 15 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 8 1 0 29 24 1 0 4 30 1 0 30 1 1 0 M END > C1CN=C(NN=Cc2c3ccccc3c(C=NNC4=NCCN4)c5ccccc25)N1 > 71439-68-4 > CCRIS > 1 > . > VENITT,S, CROFTON-SLEIGH,C, AGBANDJE,M, JENKINS,TC AND NEIDLE,S,ANTHRACENE-9,10-DIONES AS POTENTIAL ANTICANCER AGENTS: BACTERIAL MUTATIONSTUDIES OF AMIDO-SUBSTITUTED DERIVATIVES REVEAL AN UNEXPECTED L ACK OFMUTAGENICITY, J. MED. CHEM. 41:3748-3752, 1998 > 0 > 1 > 0 > 0 > 398.46367 > CV1 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 1.1273 5.0020 0.0000 C 0 0 0.1046 4.3742 0.0000 O 0 0 0.1437 2.8738 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 N 0 0 0.1437 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 -2.4140 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -2.3912 2.8792 0.0000 O 0 0 -2.3900 4.0792 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 3 1 0 19 20 1 0 20 21 1 0 18 22 1 0 22 5 1 0 22 9 2 0 M END > COc1cc2ccnc3C(=O)c4ccccc4c(c1OC)c23 > 15444-20-9 > EPA1 > 1 > LYSICAMIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 291.30071 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -2.5824 4.9544 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > CCOc1cccc2cccnc12 > 1555-94-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 173.21114 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > O=C(C=Cc1ccccc1)c2ccccc2 > 94-41-7 > CCRIS > 0 > BW-24 > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 208.25518 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 M END > CCOC(=O)CCl > 105-39-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 122.55018 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 O 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -2.6134 -8.6996 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 M END > ON=CC1=CC=CC=N1CCOCC#C > 131524-41-9 > CCRIS > 0 > . > ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-1-(2'PROPARGYLOXYETHYL)PYRIDINIUM CHLORIDE IN THE AMESSALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S. AR MY MEDICAL RESEARCH ANDDEVELOPMENT COMMAND, NTIS AD-A212646, 1989 > 0 > 0 > 0 > 0 > 206.24106 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 2 1 0 9 10 2 0 M END > CC1=CC(=O)C=C(C)C1=O > 527-61-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.14792 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 M END > ClCCN(CCCl)CCCl > 555-77-1 > EPA1 > 0 > TRICLMETN;TRICLMHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 204.52518 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc2[nH]c3ccccc3c2c1 > 3077-85-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 214.22 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 5.2000 2.7000 0.0000 N 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 1.3497 0.0000 O 0 0 6.5000 -0.4500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > NC(CN=N#N)C(=O)O > 105928-88-9 > CCRIS > 1 > . > OWAIS,WM, RONALD,RC, KLEINHOFS,A AND NILAN,RA, SYNTHESIS ANDMUTAGENICITY OF THE TWO STEREOISOMERS OF AN AZIDE METABOLITE (AZIDOALANINE),MUTAT. RES. 175(3):121-126, 1986 > 0 > 0 > 0 > 0 > 130.10533 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 6 1 0 M END > Cn1c(N)nc2cc(O)ccc12 > 90223-04-4 > CCRIS > 0 > . > SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992 > 0 > 1 > 0 > 1 > 163.17656 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 1.2725 -5.8033 0.0000 C 0 0 2.2079 -5.0516 0.0000 S 0 0 3.3264 -5.4862 0.0000 O 0 0 2.3909 -6.2376 0.0000 O 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 14 1 0 M END > CS(=O)(=O)N1C2C1c3ccccc3c4ccccc24 > 81593-11-5 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 271.33422 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 2.6375 0.8603 0.0000 C 0 0 2.8853 2.0344 0.0000 O 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > OCCn1c(CO)ncc1N(=O)O > 4812-40-2 > CCRIS > 1 > HOMETRONI > CHACKO,M, NAGABHUSHAN,M, SARKAR,S AND BHIDE,SV, STUDIES ON THEPOSSIBLE MUTAGENIC ACTION OF METRONIDAZOLE, INDIAN J. EXP. BIOL. 25(4):240-243,1987 > 0 > 0 > 0 > 0 > 189.16923 > CV3 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3384 1.3372 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 6.9395 3.1157 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 3 15 16 1 0 16 6 1 0 16 10 1 0 16 17 1 0 7 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 M END > CC12CC(O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO > 50-24-8 > EPA1 > 0 > PDNISOLON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 360.44401 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 4.1608 -0.6002 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 M END > CCN=NC(C)(C)OO > 149127-57-1 > CCRIS > 0 > . > MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993 > 0 > 1 > 0 > 0 > 132.16098 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > COC(=O)C > 79-20-9 > VITIC > 0 > MEACETATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 74.07854 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 M END > ClCC(Cl)Cl > 79-00-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 133.40422 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -1.9001 -2.9460 0.0000 C 0 0 -1.6754 -1.7673 0.0000 C 0 0 0.0000 -1.3541 0.0000 C 0 0 0.3672 0.0000 0.0000 C 0 0 1.8653 0.1459 0.0000 C 0 0 2.5636 -0.8300 0.0000 O 0 0 -0.3213 1.2853 0.0000 C 0 0 0.5845 2.4849 0.0000 C 0 0 0.1175 3.5904 0.0000 O 0 0 -1.7902 1.5836 0.0000 C 0 0 -2.0994 2.7431 0.0000 O 0 0 -2.9378 0.5738 0.0000 C 0 0 -4.3608 0.9869 0.0000 C 0 0 -5.1640 -0.2295 0.0000 C 0 0 -5.7216 -1.2921 0.0000 C 0 0 -5.7715 0.8054 0.0000 C 0 0 -4.2919 -1.4230 0.0000 C 0 0 -2.8689 -0.9181 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 4 7 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 17 18 1 0 18 2 1 0 18 12 1 0 M END > CC1C=C(C=O)C(C=O)C(O)C2CC(C)(C)CC12 > 100288-36-6 > CCRIS > 0 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 250.33338 > CV4 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 8 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 7 19 1 0 19 20 2 0 19 21 1 0 M END > CC(=O)c1c(C)c(c(c(c1C)N(=O)O)C(C)(C)C)N(=O)O > 81-14-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 298.33488 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > CC(=O)NN > 1068-57-1 > EPA1 > 1 > ACHYDRAZI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 74.08184 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1ccc(N)cc1O > 2835-95-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 123.15246 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -4.9082 8.1170 0.0000 C 0 0 -3.8717 7.5123 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > CCCCOC(=O)c1cccc2cccnc12 > 107456-13-3 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 229.27439 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9984 -2.5577 0.0000 C 0 0 -4.9998 -1.3577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 N 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 6 1 0 16 10 1 0 M END > COc1ccc2c(c1)[nH]c3c(C)nccc23 > 343-27-1 > EPA3 > 1 > HARMINE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 212.24718 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 4.3800 -0.0093 0.0000 C 0 0 3.1800 0.0000 0.0000 C 0 0 2.2900 1.2500 0.0000 C 0 0 0.8200 0.7900 0.0000 C 0 0 0.9294 2.2838 0.0000 O 0 0 2.2794 2.9396 0.0000 C 0 0 3.5193 2.0953 0.0000 O 0 0 4.8704 2.7470 0.0000 C 0 0 6.1092 1.8997 0.0000 C 0 0 6.0186 0.7032 0.0000 O 0 0 4.9816 4.2428 0.0000 C 0 0 6.0624 4.7642 0.0000 O 0 0 3.7417 5.0871 0.0000 C 0 0 3.8306 6.2838 0.0000 O 0 0 2.3906 4.4354 0.0000 C 0 0 1.3988 5.1108 0.0000 O 0 0 -0.5100 1.5500 0.0000 C 0 0 -1.8500 0.7900 0.0000 C 0 0 -2.8869 1.3940 0.0000 C 0 0 -1.8500 -0.7200 0.0000 C 0 0 -2.8300 -1.9100 0.0000 C 0 0 -3.3600 -0.4800 0.0000 C 0 0 -0.5100 -1.5200 0.0000 C 0 0 -1.5666 -2.0889 0.0000 C 0 0 0.5388 -2.1032 0.0000 O 0 0 0.8200 -0.7500 0.0000 C 0 0 2.2900 -1.2100 0.0000 C 0 0 2.6637 -2.3503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 6 1 0 15 16 1 0 4 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 20 1 0 20 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 4 1 0 26 27 1 0 27 2 1 0 27 28 2 0 M END > CC1CC2(OC3OC(CO)C(O)C(O)C3O)C=C(C)C4(CC4)C(C)(O)C2C1=O > 87625-62-5 > CCRIS > 1 > . > NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPEN ES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989 > 0 > 0 > 0 > 0 > 398.44739 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -3.8563 -5.3128 0.0000 O 0 0 -2.8131 -4.7196 0.0000 N 0 0 -1.7780 -5.3267 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 11 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON(=O)c1c2CCCCc2c3ccc4cccc5ccc1c3c45 > 88598-58-7 > CCRIS > 0 > . > FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MU TAT. RES.143(3):173-181, 1985 > 0 > 1 > 0 > 0 > 303.35447 > CV4 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 5.4992 -2.5362 0.0000 C 0 0 5.2526 -1.3618 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 4.0317 0.7359 0.0000 N 0 0 5.4979 1.0528 0.0000 C 0 0 6.2524 -0.2436 0.0000 C 0 0 7.7433 -0.3919 0.0000 N 0 0 8.4438 0.5824 0.0000 O 0 0 8.2371 -1.4856 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 C 0 0 -1.0394 3.6005 0.0000 C 0 0 -0.0006 4.2008 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 14 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > Cn1c(ncc1N(=O)O)C(O)c2cc(cc(c2O)C(C)(C)C)C(C)(C)C > 149396-89-4 > CCRIS > 0 > . > DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AM ES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993 > 0 > 0 > 0 > 0 > 363.45125 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 2 0 15 16 1 0 16 17 2 0 17 5 1 0 17 18 1 0 M END > CC(=O)Nc1cc2Cc3ccccc3c2cc1O > 1838-56-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 239.26922 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 7 1 0 11 12 1 0 12 4 2 0 M END > ON(=O)c1ccc2c[nH]nc2c1 > 7597-18-4 > CCRIS > 1 > NO2INDAZ6 > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 1 > 0 > 0 > 165.14937 > CV3 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 14.2999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=C)C(=O)OCCCCCOC(=O)C(=C)C > 13675-34-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 240.2955 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 2 1 0 M END > Cc1cc(C)c2ccccc2c1 > 575-41-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 156.22367 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 -16.0802 -0.5501 0.0000 C 0 0 -15.0419 -1.1517 0.0000 C 0 0 -13.7406 -0.4040 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 M END > CCCCCCCCCCCCC1CO1 > NOCAS_M471 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 212.37152 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8939 -0.7546 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 Cl 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 O 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 16 10 1 0 16 17 2 0 13 18 1 0 M END > Cc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl > 155164-67-3 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 283.11012 > CV4 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -7.7943 6.0000 0.0000 C 0 0 -9.0933 5.2500 0.0000 C 0 0 -9.0933 3.7500 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 N 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 13 22 1 0 22 23 2 0 23 6 1 0 23 10 1 0 7 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C2OC2c3c(ccc4cc5c(ccc6ccccc56)nc34)C1O > 140460-97-5 > CCRIS > 1 > . > CHANG,RL, BATTISTA,S, WONG,CQ, KUMAR,S, KOLE,PL, SIKKA,HC, BALANI,SK,JERINA, DM, CONNEY,AH AND WOOD,AW, BACTERIAL AND MAMMALIAN CELL MUTAGENICITY OFFOUR OPTICALLY ACTIVE BAY-REGION 10,11-DIOL-8,9-EPOX IDES OF THE NITROGENHETEROCYCLE DIBENZ[A,H]ACRIDINE, CARCINOGENESIS 14(11):2233-2237,1993 > 0 > 1 > 0 > 1 > 329.3487 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 1.0312 -8.1004 0.0000 N 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 M END > Cc1ccc(N)cc1N=Nc2cc(N)ccc2C > 138805-29-5 > CCRIS > 1 > . > SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINIT ROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991 > 0 > 1 > 0 > 1 > 240.30363 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > OC(=O)c1ccc(Cl)c(Cl)c1 > 51-44-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.01146 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 M END > Cc1ncc2CCCc2n1 > 36274-29-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 134.17839 > CV4 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -7.5362 8.1132 0.0000 C 0 0 -6.4983 7.5109 0.0000 C 0 0 -6.5006 6.0101 0.0000 C 0 0 -5.2025 5.2568 0.0000 C 0 0 -5.2049 3.7560 0.0000 O 0 0 -3.9067 3.0027 0.0000 N 0 0 -2.6071 3.7534 0.0000 O 0 0 -2.6064 5.2542 0.0000 C 0 0 -1.5673 5.8544 0.0000 O 0 0 -3.6456 5.8544 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -4.9494 0.9039 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 13 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc2ccccc2c1 > 357204-50-3 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 1 > 1 > 301.33706 > TRAIN $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 3 0 M END > CN(N=O)C#N > 33868-17-6 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 85.06472 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 0.0000 4.2008 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 3 0 5 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 3 0 10 13 2 0 13 2 1 0 13 14 1 0 M END > Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl > 1897-45-6 > VITIC > 0 > CHLOROTHA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 265.911 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 1 1 0 9 4 1 0 M END > o1ccc2ccccc12 > 271-89-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 118.13264 > TRAIN $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 -7.5372 1.3434 0.0000 C 0 0 -6.4967 0.7456 0.0000 C 0 0 -5.1981 1.4978 0.0000 N 0 0 -5.2038 2.9986 0.0000 C 0 0 -6.2449 3.5953 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 0.0046 -3.0009 0.0000 C 0 0 1.3089 -3.7420 0.0000 C 0 0 1.3192 -5.2419 0.0000 C 0 0 0.0254 -6.0008 0.0000 C 0 0 -1.2788 -5.2598 0.0000 C 0 0 -1.2891 -3.7598 0.0000 C 0 0 -2.5955 -3.0210 0.0000 C 0 0 -3.6297 -3.6296 0.0000 O 0 0 -2.6041 -2.0211 0.0000 O 0 0 5.1981 1.4978 0.0000 N 0 0 6.4967 0.7456 0.0000 C 0 0 7.5372 1.3434 0.0000 C 0 0 5.2038 2.9986 0.0000 C 0 0 6.2449 3.5953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 3 17 8 1 0 17 18 1 0 18 19 2 3 19 6 1 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 2 0 26 28 1 0 12 29 1 0 29 30 1 0 30 31 1 0 29 32 1 0 32 33 1 0 M END > CCN(CC)C1=CC2=Oc3cc(ccc3C(=C2C=C1)c4ccccc4C(=O)O)N(CC)CC > 81-88-9 > EPA1 > 1 > RHODAMINB > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 443.55733 > CV2 $$$$ SciTegic02060916132D 10 12 0 0 0 0 999 V2000 -2.0541 -1.3755 0.0000 C 0 0 -0.8987 0.0000 0.0000 N 0 0 0.3852 -0.6052 0.0000 C 0 0 1.7607 -0.2751 0.0000 N 0 0 1.7790 1.2105 0.0000 C 0 0 0.4035 1.7790 0.0000 N 0 0 -0.6052 0.5686 0.0000 C 0 0 -0.6052 -0.9721 0.0000 N 0 0 0.7703 -1.5223 0.0000 C 0 0 -0.8987 1.3205 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 1 1 0 8 9 1 0 9 4 1 0 6 10 1 0 10 2 1 0 M END > C1N2CN3CN(CN1C3)C2 > 100-97-0 > EPA1 > 1 > BROMETENA;METHENAMI;METHENABZ;METHENABO;METHENAET;METHENHBR;METHENHCL;METHENAHI;METHENMGS;METHENMET;METHENAPH;METHENRES;METHENAGN;METHENCOC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 140.18627 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.0444 -0.0955 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 5.0960 -0.5221 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CN1(O)CCCC1c2cccnc2 > NOCAS_M460 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 180.24684 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > NC(=O)c1ccc(N)cc1 > 2835-68-9 > EPA1 > 0 > AMINOBEN4 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.15122 > CV1 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 -7.8115 -0.4574 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -10.1493 3.5928 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 -7.8109 5.2434 0.0000 S 0 0 -8.8496 5.8442 0.0000 O 0 0 -6.7714 5.8430 0.0000 O 0 0 -7.8102 6.4434 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 13 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 6 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 M END > Cc1cc(C)c(cc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)S(=O)(=O)O > 4548-53-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 436.45883 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 -3.2716 2.7526 0.0000 C 0 0 -3.2542 3.9525 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 M END > COc1ccc(cc1)C2OC2C > 50618-02-5 > CCRIS > 1 > . > KIM,SG, LIEM,A, STEWART,BC AND MILLER,JA, NEW STUDIES ONTRANS-ANETHOLE OXIDE AND TRANS-ASARONE OXIDE, CARCINOGENESIS 20(7):1303-1307,1999 > 0 > 0 > 0 > 1 > 164.20108 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 N 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc(CCc2ccc(N)cc2)cc1 > 621-95-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.29024 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 9 1 0 M END > c1ccc2c(c1)ccc3c4ccccc4ccc23 > 218-01-9 > EPA1 > 1 > CHRYSENE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 228.28788 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 0.0446 3.6095 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 4 1 0 12 8 1 0 M END > ON(=O)c1cccc2nscc12 > 24245-98-5 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 182.19974 > CV3 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -8.8299 -0.9266 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 14 18 1 0 18 19 2 3 19 11 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CN(C)c1ccc(cc1)C(=C2C=CC(=N(C)C)C=C2)c3ccccc3 > 2437-29-8 > VITIC > 0 > MALACHIGR;MALACGROX > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 330.46594 > CV2 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3027 3.7530 0.0000 S 0 0 -1.3039 4.9530 0.0000 O 0 0 -0.2627 3.1543 0.0000 O 0 0 -0.2642 4.3542 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 5 17 1 0 17 18 2 0 18 2 1 0 17 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 M END > Nc1ccc(c2ccc(N)cc2S(=O)(=O)O)c(c1)S(=O)(=O)O > 117-61-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 344.36348 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 3.0386 3.3593 0.0000 O 0 0 1.8575 3.5715 0.0000 N 0 0 1.4511 4.7006 0.0000 O 0 0 0.8944 2.4276 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 4 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > ON(=O)C1=Cc2cccc3cccc1c23 > 13132-28-0 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 0 > 0 > 0 > 199.20536 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > CC(C)OC(=O)C > 108-21-4 > VITIC > 0 > IPRACETAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 102.1317 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.5206 5.8834 0.0000 C 0 0 -2.0571 7.3100 0.0000 S 0 0 -0.5571 7.3100 0.0000 C 0 0 0.3260 8.5203 0.0000 N 0 0 1.8184 8.3613 0.0000 C 0 0 2.5257 9.3307 0.0000 O 0 0 -0.0936 5.8834 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 12 16 2 0 16 9 1 0 6 17 2 0 17 18 1 0 18 4 2 0 M END > ON(=O)c1oc(C=Cc2csc(NC=O)n2)cc1 > 53757-30-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 267.26116 > CV4 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 -3.9042 4.9495 0.0000 C 0 0 -3.9017 3.7496 0.0000 O 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 N 0 0 1.3173 -3.7417 0.0000 C 0 0 1.3293 -5.2425 0.0000 C 0 0 2.6346 -5.9832 0.0000 C 0 0 2.6467 -7.4840 0.0000 N 0 0 3.6903 -8.0763 0.0000 C 0 0 1.6121 -8.0920 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.6410 -3.5995 0.0000 O 0 0 -1.5627 -3.6028 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 25 5 1 0 25 9 1 0 8 26 1 0 26 27 2 0 26 28 1 0 M END > COC(=O)c1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)N(=O)O > 116374-64-2 > CCRIS > 1 > . > FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND P LASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989 > 0 > 1 > 0 > 0 > 384.42896 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 6 1 0 17 18 2 0 18 3 1 0 M END > OCc1ccc2C(=O)c3ccccc3C(=O)c2c1 > 17241-59-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 238.2381 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 N 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CCN(CC)c1ccc(cc1)N=Nc2cccnc2 > 54292-63-6 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 1 > 0 > 0 > 1 > TRAIN > 254.33021 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > COCCOC(=O)C > 110-49-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 118.1311 > CV4 $$$$ SciTegic02060916132D 58 60 0 0 0 0 999 V2000 4.9312 2.6091 0.0000 C 0 0 3.8131 3.0446 0.0000 C 0 0 2.6351 2.1015 0.0000 C 0 0 1.4624 3.0367 0.0000 O 0 0 0.0000 3.3705 0.0000 C 0 0 0.0000 4.5705 0.0000 O 0 0 -1.4624 3.0367 0.0000 C 0 0 -1.9831 4.1178 0.0000 C 0 0 -2.6352 2.1014 0.0000 C 0 0 -3.8168 3.0399 0.0000 O 0 0 -3.5970 4.5246 0.0000 C 0 0 -4.7702 5.4592 0.0000 C 0 0 -4.5475 6.9426 0.0000 C 0 0 -4.3403 8.1246 0.0000 C 0 0 -5.9115 6.3672 0.0000 O 0 0 -6.0902 5.1806 0.0000 C 0 0 -3.1515 7.4914 0.0000 C 0 0 -2.9733 8.6781 0.0000 O 0 0 -1.9782 6.5569 0.0000 C 0 0 -1.0476 6.9227 0.0000 C 0 0 -2.2009 5.0735 0.0000 O 0 0 -3.2860 0.7500 0.0000 C 0 0 -4.4559 1.0170 0.0000 C 0 0 -3.2860 -0.7500 0.0000 C 0 0 -4.7578 -1.0829 0.0000 O 0 0 -5.7771 0.0187 0.0000 C 0 0 -5.3302 1.4506 0.0000 O 0 0 -6.3467 2.5536 0.0000 C 0 0 -6.0487 3.5082 0.0000 C 0 0 -7.8102 2.2248 0.0000 C 0 0 -8.2572 0.7929 0.0000 C 0 0 -7.2407 -0.3101 0.0000 C 0 0 -7.5983 -1.4556 0.0000 O 0 0 -9.7222 0.4669 0.0000 N 0 0 -10.5342 1.3505 0.0000 C 0 0 -10.0818 -0.6779 0.0000 C 0 0 -2.6351 -2.1015 0.0000 C 0 0 -3.7282 -1.6063 0.0000 C 0 0 -2.3956 -3.2773 0.0000 O 0 0 -1.4624 -3.0367 0.0000 C 0 0 0.0000 -3.3705 0.0000 C 0 0 0.0000 -4.5705 0.0000 C 0 0 1.4624 -3.0367 0.0000 C 0 0 2.1198 -4.3949 0.0000 N 0 0 3.6166 -4.5051 0.0000 O 0 0 4.2705 -5.8560 0.0000 C 0 0 5.7673 -5.9661 0.0000 O 0 0 6.4211 -7.3170 0.0000 C 0 0 7.9179 -7.4271 0.0000 C 0 0 8.5718 -8.7780 0.0000 O 0 0 9.7686 -8.8661 0.0000 C 0 0 2.6351 -2.1015 0.0000 C 0 0 3.5733 -2.8496 0.0000 C 0 0 3.2860 -0.7500 0.0000 C 0 0 4.4559 -1.0170 0.0000 O 0 0 3.2860 0.7500 0.0000 C 0 0 4.0559 -0.1704 0.0000 C 0 0 3.5803 1.9133 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 11 1 0 9 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 26 1 0 32 33 1 0 31 34 1 0 34 35 1 0 34 36 1 0 24 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 2 3 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 43 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 3 1 0 56 57 1 0 56 58 1 0 M END > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O > 80214-83-1 > CCRIS > 0 > . > ARUGA,F, NAGASAWA,Y AND WADA,H, MUTAGENICITY STUDY ON9-[O-[(2-METHOXYETHOXY)METHYL]OXIME] ERYTHROMYCIN (RU28965) IN BACTERIA, YAKURITO CHIRYO 16(11):4437-41, 1988 > 0 > 0 > 0 > 0 > 837.04654 > CV3 $$$$ SciTegic02060916132D 40 47 0 0 0 0 999 V2000 -6.2709 0.6987 0.0000 C 0 0 -5.2900 1.3900 0.0000 C 0 0 -5.2900 2.7800 0.0000 C 0 0 -4.2300 3.5200 0.0000 C 0 0 -4.2300 4.7200 0.0000 O 0 0 -3.1700 2.7800 0.0000 C 0 0 -2.1200 3.5200 0.0000 C 0 0 -1.0500 2.7800 0.0000 C 0 0 0.0000 3.5200 0.0000 C 0 0 0.0000 4.7200 0.0000 O 0 0 1.0400 2.7800 0.0000 C 0 0 0.1300 1.9000 0.0000 C 0 0 -0.5240 2.6565 0.0000 O 0 0 0.5600 0.5700 0.0000 C 0 0 -0.3500 -0.6500 0.0000 C 0 0 -0.1300 -1.9200 0.0000 C 0 0 0.6067 -2.5963 0.0000 O 0 0 -1.0500 -2.8500 0.0000 C 0 0 0.0000 -3.5100 0.0000 C 0 0 0.0000 -4.7100 0.0000 O 0 0 1.0400 -2.8500 0.0000 C 0 0 2.1000 -3.5100 0.0000 C 0 0 2.1000 -4.7100 0.0000 O 0 0 3.1500 -2.8500 0.0000 C 0 0 4.2000 -3.5100 0.0000 C 0 0 4.2000 -4.7100 0.0000 O 0 0 5.2600 -2.8500 0.0000 C 0 0 5.2600 -1.2300 0.0000 C 0 0 6.2470 -0.5474 0.0000 C 0 0 4.2000 -0.7200 0.0000 C 0 0 3.1500 -1.3700 0.0000 C 0 0 2.1000 -0.7200 0.0000 C 0 0 2.1000 0.4800 0.0000 O 0 0 1.0400 -1.2300 0.0000 C 0 0 -1.0500 1.3900 0.0000 C 0 0 -2.1200 0.6500 0.0000 C 0 0 -2.1200 -0.5500 0.0000 O 0 0 -3.1700 1.3900 0.0000 C 0 0 -4.2300 0.6500 0.0000 C 0 0 -2.1200 4.7200 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 3 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 24 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 11 1 0 34 15 1 0 34 21 1 0 18 35 1 0 35 8 1 0 35 14 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 6 1 0 38 39 2 0 39 2 1 0 7 40 1 0 M END > Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)cc8C(=O)C467)C35C(=O)c2c1)O > 23537-16-8 > CCRIS > 0 > . > KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992 > 0 > 0 > 0 > 0 > 542.48967 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > ON(=O)c1ccc2ncccc2c1 > 613-50-3 > CCRIS > 1 > . > SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984 > 0 > -1 > 0 > 0 > 176.17202 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 F 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Fc1cc2cccnc2c3cccnc13 > 191861-16-2 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 1 > 198.19578 > CV4 $$$$ SciTegic02060916132D 31 32 0 0 0 0 999 V2000 9.8595 -9.2540 0.0000 C 0 0 9.4817 -8.1150 0.0000 C 0 0 8.0120 -7.8110 0.0000 C 0 0 7.5396 -6.3865 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.5241 6.4042 0.0000 C 0 0 7.9923 7.8301 0.0000 C 0 0 9.1667 8.0767 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 13 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 11 1 0 28 23 1 0 26 29 1 0 29 30 2 0 29 31 1 0 M END > CCCCCCCC(=O)N=C1SN(C(=O)CCCCCCC)c2ccc(cc12)N(=O)O > 106532-69-8 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 449.60669 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -8.8299 -0.9266 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Nc1ccc(Oc2ccc(cc2)N(=O)O)cc1 > 6149-33-3 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 1 > 0 > 0 > 232.23527 > CV5 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > OC(=O)CCC(=O)Nc1ccc(Cl)c(Cl)c1 > 17722-71-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 262.08936 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(=C)C(=O)O > 79-41-4 > EPA1 > 0 > EUDRARSRL;DR0003810;METHACRYL;POLMEAMET;DR0018086;PVAPMETHA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 86.08924 > CV5 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -1.5078 10.3484 0.0000 C 0 0 -2.5514 9.7561 0.0000 N 0 0 -3.5860 10.3640 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > CN(C)c1ccc(cc1)N=Nc2cccc3ccccc23 > 607-59-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 275.34768 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 N 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -5.1924 6.0070 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 -6.4915 3.7571 0.0000 C 0 0 -5.1925 3.0070 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 1 0 16 18 2 0 18 4 1 0 M END > CN(C)c1ccc(N=Nc2ccccc2)c(C)c1 > 54-88-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 239.31558 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > Nc1c2ccccc2nc3ccc(Cl)cc13 > 23250-39-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 228.67696 > CV1 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -7.7800 4.9820 0.0000 C 0 0 -7.7897 3.7820 0.0000 C 0 0 -6.4965 3.0203 0.0000 N 0 0 -6.5065 1.5203 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 F 0 0 1.2964 2.9980 0.0000 C 0 0 2.0444 4.2069 0.0000 C 0 0 0.5444 4.2044 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 2 0 18 20 1 0 20 11 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 1 0 26 24 1 0 M END > CCN1CCN(CC1)c2cc3N(C=C(C(=O)O)C(=O)c3cc2F)C4CC4 > 93106-60-6 > EPA1 > 1 > ENROFLOXA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 359.39468 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 10 19 1 0 19 20 2 0 20 7 1 0 M END > CCC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1 > 118745-12-3 > CCRIS > 1 > . > WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988 > 0 > 0 > 0 > 1 > 267.32238 > CV1 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 Br 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Br 0 0 5.1760 1.5169 0.0000 O 0 0 5.1773 3.0177 0.0000 C 0 0 3.8786 3.7700 0.0000 C 0 0 2.8387 3.1712 0.0000 Br 0 0 3.8798 5.2708 0.0000 C 0 0 2.8415 5.8723 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 7 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 M END > BrCC(Br)COP(=O)(OCC(Br)CBr)OCC(Br)CBr > NOCAS_M218 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 697.61076 $$$$ SciTegic02060916132D 26 31 0 0 0 0 999 V2000 1.2169 -6.3500 0.0000 O 0 0 1.2100 -5.1500 0.0000 C 0 0 2.5200 -4.3800 0.0000 C 0 0 2.5200 -2.8700 0.0000 C 0 0 1.2100 -2.1100 0.0000 C 0 0 -0.1000 -2.8900 0.0000 C 0 0 -1.4100 -2.1300 0.0000 C 0 0 -1.3900 -0.6000 0.0000 C 0 0 -2.5400 0.1200 0.0000 C 0 0 -3.8100 -0.5700 0.0000 C 0 0 -5.0500 0.1200 0.0000 C 0 0 -5.0500 1.5500 0.0000 C 0 0 -3.8100 2.2500 0.0000 C 0 0 -2.5400 1.5500 0.0000 C 0 0 0.0000 1.5500 0.0000 C 0 0 1.1900 2.2500 0.0000 C 0 0 1.1900 3.7700 0.0000 C 0 0 2.4600 4.5900 0.0000 C 0 0 3.7800 3.8300 0.0000 C 0 0 3.7800 2.2900 0.0000 C 0 0 2.4400 1.5500 0.0000 C 0 0 2.4400 0.1200 0.0000 C 0 0 1.1900 -0.5700 0.0000 C 0 0 0.0000 0.1200 0.0000 C 0 0 -0.1000 -4.4000 0.0000 C 0 0 -1.1381 -5.0019 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 5 1 0 23 24 2 0 24 8 1 0 24 15 1 0 6 25 1 0 25 2 1 0 25 26 1 0 M END > OC1C=Cc2c(cc3c4ccccc4c5c6ccccc6cc2c35)C1O > 74340-04-8 > CCRIS > 1 > . > MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E] FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984 > 0 > 1 > 0 > 0 > 336.38264 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CC(=O)N(O)c1ccc(cc1)c2ccccc2 > 4463-22-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.25852 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.4585 1.2300 0.0000 C 0 0 -3.4600 0.0300 0.0000 C 0 0 -4.4679 -0.6213 0.0000 C 0 0 -3.4600 -1.6200 0.0000 C 0 0 -1.0500 -1.6200 0.0000 C 0 0 0.1400 -2.4000 0.0000 C 0 0 1.3400 -1.6200 0.0000 C 0 0 2.6274 -2.3919 0.0000 C 0 0 2.6074 -3.5917 0.0000 O 0 0 1.3400 0.0300 0.0000 C 0 0 1.3400 1.4800 0.0000 C 0 0 0.1400 0.8100 0.0000 C 0 0 -1.0500 0.0300 0.0000 C 0 0 -2.2500 0.8100 0.0000 C 0 0 0.1400 2.3700 0.0000 C 0 0 -0.7085 3.2185 0.0000 O 0 0 2.5400 2.3700 0.0000 O 0 0 2.5400 0.8100 0.0000 C 0 0 3.5947 0.2376 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 13 5 1 0 13 14 1 0 14 2 1 0 12 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 10 1 0 18 19 1 0 M END > CC1(C)CC2C=C(C=O)C34CC3(C2C1)C(=O)OC4O > 2212-99-9 > CCRIS > 1 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 1 > 0 > 1 > 262.30102 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.5966 -2.7008 0.0000 C 0 0 2.5991 -1.5008 0.0000 C 0 0 3.2352 -0.2689 0.0000 C 0 0 3.9838 -1.5688 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > CC1(CO1)c2ccc(cc2)N(=O)O > NOCAS_M90 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 181.18854 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8895 -6.4578 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 3 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CN(CCC#N)c1ccc(cc1)N=Nc2ccccc2 > 31464-26-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 264.32504 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 -13.4803 -0.5548 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -5.9385 0.7818 0.0000 C 0 0 -6.9787 0.1839 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -4.6442 -2.3706 0.0000 O 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 M END > CCCCCCC(C)(C)C(=O)OCC1CO1 > 26761-45-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 228.32786 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1.3000 1.9500 0.0000 F 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 2 6 1 0 M END > FC(=C(F)F)F > 116-14-3 > VITIC > 0 > POLYTEF > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 100.01501 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CC(CO)N(=O)O > NOCAS_M474 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 107.10846 > CV3 $$$$ SciTegic02060916132D 34 36 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 C 0 0 -9.0927 -0.7802 0.0000 C 0 0 -10.1280 -1.3871 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -2.6016 7.4994 0.0000 N 0 0 -1.3011 8.2485 0.0000 C 0 0 -1.2991 9.4485 0.0000 C 0 0 -3.8988 8.2543 0.0000 C 0 0 -3.8955 9.4543 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 16 22 1 0 22 23 2 3 23 13 1 0 12 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 M END > CCN(CC)c1ccc(cc1)C(=C2C=CC(=N(CC)CC)C=C2)c3ccc(cc3)N(CC)CC > 2390-59-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 457.69321 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 1 0 M END > CC(C)C1CCC(C)CC1O > 15356-70-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 156.26519 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 7.5494 0.0602 0.0000 O 0 0 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 6.1948 -2.2606 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 5 1 0 22 9 1 0 6 23 1 0 23 2 1 0 23 24 1 0 M END > OC1C=Cc2c(ccc3nc4ccc5ccccc5c4cc23)C1O > 117066-30-5 > CCRIS > 1 > . > BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):107 9-1084, 1989 > 0 > 1 > 0 > 0 > 313.34929 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.0687 -2.9729 0.0000 C 0 0 2.9374 -2.5729 0.0000 C 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 2.9430 2.6442 0.0000 C 0 0 2.0341 3.4277 0.0000 O 0 0 4.3599 3.1391 0.0000 O 0 0 4.5843 4.3180 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 0.6921 2.2438 0.0000 O 0 0 0.6092 0.0290 0.0000 O 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 3 1 0 13 14 1 0 M END > CCC12OC1(C(=O)OC)C(=O)OC2C > NOCAS_M84 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 200.18858 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 -10.8803 -0.5596 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 M END > CCCCCCOCC1CO1 > NOCAS_M245 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 158.23802 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.6391 -0.6002 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Cl 0 0 9.1030 2.2508 0.0000 N 0 0 10.1431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 2 0 M END > CN(C)S(=O)(=O)CCNC(=O)N(CCCl)N=O > 85977-49-7 > EPA1 > 1 > TCNU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 286.7364 > CV5 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 O 0 0 1.3039 3.7494 0.0000 C 0 0 1.3065 5.2506 0.0000 C 0 0 0.2687 5.8531 0.0000 O 0 0 2.6201 4.3892 0.0000 O 0 0 3.6220 3.2729 0.0000 C 0 0 5.1120 3.4303 0.0000 C 0 0 5.6002 4.5265 0.0000 O 0 0 2.8700 1.9751 0.0000 C 0 0 3.3563 0.8781 0.0000 O 0 0 1.4033 2.2893 0.0000 C 0 0 0.6474 1.6345 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 7 1 0 16 17 1 0 5 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 3 1 0 22 23 1 0 M END > OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O > 57-50-1 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 342.29648 > CV3 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 14.7117 -7.3820 0.0000 C 0 0 13.5185 -7.5092 0.0000 C 0 0 12.6338 -6.2968 0.0000 C 0 0 11.1414 -6.4558 0.0000 C 0 0 10.2567 -5.2435 0.0000 C 0 0 8.7644 -5.4025 0.0000 C 0 0 7.8797 -4.1902 0.0000 C 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 13 1 0 18 19 2 0 M END > CCCCCCCCCC=CCC1CC(=O)OC1=O > NOCAS_M461 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 266.37584 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -0.9749 2.6858 0.0000 C 0 0 -1.7832 1.7988 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -3.8948 0.6257 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 8 1 0 17 18 2 0 18 2 1 0 18 5 1 0 M END > CC1C=Cc2ccc3ccc4ccccc4c3c12 > 183249-38-9 > CCRIS > 0 > . > MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996 > 0 > 1 > 0 > 1 > 230.30376 > CV2 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -7.5214 -3.7341 0.0000 N 0 0 -8.5584 -3.1303 0.0000 O 0 0 -7.5262 -4.9341 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 11 1 0 18 19 1 0 4 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > Nc1nc(nc2c1ncn2C3OC(CO)C(O)C3O)c4ccc(cc4)N(=O)O > 37151-16-9 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 390.35072 > CV2 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.5970 0.2893 0.0000 C 0 0 -5.0956 0.2901 0.0000 C 0 0 -5.8456 -1.0090 0.0000 C 0 0 -7.3456 -1.0090 0.0000 C 0 0 -8.0955 -2.3080 0.0000 C 0 0 -7.3455 -3.6070 0.0000 C 0 0 -5.8455 -3.6070 0.0000 C 0 0 -5.0955 -2.3080 0.0000 C 0 0 -3.5955 -2.3080 0.0000 C 0 0 -2.8470 -1.0098 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.3857 -2.1963 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 10 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 20 1 0 20 23 1 0 23 5 1 0 23 9 2 0 M END > OC1C(O)c2cccc3c4cc5ccccc5cc4C6(OC16)c23 > 151378-31-3 > CCRIS > 1 > . > MARSHALL,MV, HE,ZM, WEYAND,EH, RICE,JE AND LAVOIE,EJ, MUTAGENICACTIVITY OF THE 4,5- AND 9,10-DIHYDRODIOLS OF BENZO[J]FLUORANTHENE AND THEIRSYN- AND ANTI-DIHYDRODIOL EPOXIDES IN SALMONELLA TYPHIMURIUM, ENVIRON. MOL.MUTAGEN. 22(1):34-45, 1993 > 0 > 1 > 0 > 1 > 302.32335 > CV5 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -2.7750 -6.0990 0.0000 C 0 0 -2.7786 -4.8990 0.0000 O 0 0 -1.4816 -4.1440 0.0000 C 0 0 -0.6139 -4.6411 0.0000 O 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 5.0106 -0.3530 0.0000 O 0 0 6.0472 0.2515 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0830 -4.1439 0.0000 N 0 0 2.1170 -4.7529 0.0000 O 0 0 0.2128 -4.6367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 13 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 5 1 0 23 12 1 0 22 24 1 0 24 25 2 0 24 26 1 0 M END > COC(=O)c1cc2OCOc2c3c4cccc(OC)c4cc(c13)N(=O)O > 1169-60-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 357.3142 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.8955 2.0810 0.0000 C 0 0 2.8908 1.4370 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 0.9024 -2.0874 0.0000 C 0 0 2.8923 -1.4292 0.0000 C 0 0 -3.6187 -1.4919 0.0000 C 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 2 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 M END > CC1C(C)(C)c2cc(C)c(cc2C1(C)C)C(=O)C > NOCAS_M426 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 244.37185 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -2.5765 7.5048 0.0000 N 0 0 -1.5343 8.0997 0.0000 O 0 0 -3.6126 8.1102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 0 16 18 1 0 18 2 1 0 18 19 1 0 M END > OC1COC(Nc2ccc(cc2)N(=O)O)C(O)C1O > 10396-63-1 > CCRIS > 0 > . > PIGNATELLI,B, MALAVEILLE,C, FRIESEN,M, HAUTEFEUILLE,A AND BARTSCH,H,SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND A REACTION MECHANISM FORMUTAGENIC N-NITROSO DERIVATIVES OF GLYCOSYLAMINES AND AMADOR I COMPOUNDS - MODELSUBSTANCES FOR N-NITROSATED EARLY MAILLARD REACTION PRODUCTS, FOOD CHEM.TOXICOL. 25(9):669-680, 1987 > 0 > 1 > 0 > 0 > 272.25454 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.2688 -5.8520 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6131 -7.4988 0.0000 C 0 0 -3.9147 -8.2443 0.0000 C 0 0 -5.2111 -7.4898 0.0000 C 0 0 -5.2060 -5.9898 0.0000 C 0 0 -3.9043 -5.2443 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > ON(=O)c1ccccc1COC(=O)c2ccccc2 > 110786-18-0 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 0 > 0 > 0 > 259.25732 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 M END > OC(=O)C=CCl > 1609-93-4 > CCRIS > 1 > . > CONNORS,TF, STUART,JD AND COPE,JB, CHROMATOGRAPHIC AND MUTAGENICANALYSES OF 1,2-DICHLOROPROPANE AND 1,3-DICHLOROPROPYLENE AND THEIR DEGRADATIONPRODUCTS, BULL. ENVIRON. CONTAM. TOXICOL. 44(2):288-293, 1990 > 0 > 0 > 0 > 1 > 106.50772 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 N 0 0 4.9372 -1.3609 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CC(=O)OCN(N=O)c1ccccc1 > 81943-37-5 > CCRIS > 1 > . > GOLD,B AND SALMASI,S, CARCINOGENICITY TESTS OFACETOXYMETHYLPHENYLNITROSAMINE AND BENZENEDIAZONIUM TETRAFLUOROBORATE IN SYRIANHAMSTERS, CANCER LETT. 15:289-300, 1982 > 0 > 0 > 0 > 1 > 194.18729 > CV5 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 M END > Cn1cccc1 > 96-54-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 81.11578 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 6.1003 -4.6309 0.0000 O 0 0 5.0501 -5.2115 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 S 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 M END > OCC1OC(C(O)C1O)n2cnc3c(S)ncnc23 > 574-25-4 > EPA1 > 1 > MERCAPURR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 284.29167 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 5.4158 4.5566 0.0000 O 0 0 5.4029 3.3567 0.0000 N 0 0 6.4358 2.7459 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 11 1 0 8 21 2 0 21 4 1 0 M END > ON(=O)c1ccc2c(CCc3cc4CCCCc4cc23)c1 > 144561-63-7 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 281.34896 > CV3 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 N 0 0 -3.8912 -5.2578 0.0000 O 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1872 -7.5117 0.0000 C 0 0 -6.4836 -8.2663 0.0000 C 0 0 -6.4784 -9.7663 0.0000 C 0 0 -5.1768 -10.5118 0.0000 C 0 0 -3.8804 -9.7573 0.0000 C 0 0 -3.8856 -8.2573 0.0000 C 0 0 -5.1959 -3.0115 0.0000 C 0 0 -5.2001 -1.8115 0.0000 O 0 0 -6.4933 -3.7661 0.0000 C 0 0 -7.7963 -3.0229 0.0000 C 0 0 -9.0914 -3.7797 0.0000 C 0 0 -9.0836 -5.2796 0.0000 C 0 0 -7.7807 -6.0229 0.0000 C 0 0 -6.4855 -5.2661 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 13 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > ON(=O)c1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 357204-48-9 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 1 > 0 > 0 > 394.37742 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Nc1ccccc1S > 137-07-5 > CCRIS > 1 > AMINOTPH2 > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEAL TH LAW, (SUPPL),1997 > 0 > 1 > 0 > 0 > 125.19148 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 M END > Cc1ccc(N)c(c1)S(=O)(=O)O > 88-44-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 187.21626 > CV1 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 2.4694 -2.5190 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 3.7372 0.8244 0.0000 N 0 0 3.7372 -0.6045 0.0000 N 0 0 5.0387 -1.3529 0.0000 N 0 0 6.3375 -0.6009 0.0000 C 0 0 7.6387 -1.3489 0.0000 C 0 0 8.9379 -0.5992 0.0000 C 0 0 10.2368 -1.3494 0.0000 C 0 0 10.2366 -2.8494 0.0000 C 0 0 8.9374 -3.5992 0.0000 C 0 0 7.6385 -2.8490 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 2 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > Oc1c2nc3ccccc3c2nnn1N=Cc4ccccc4 > 135086-92-9 > CCRIS > 1 > . > GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAI N,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992 > 0 > 0 > 0 > 0 > 289.29144 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 S 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1cc(O)nc(S)n1 > 56-04-2 > EPA2 > 0 > METHIOURA > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 142.17893 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 6.0505 -1.2490 0.0000 Cl 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 Cl 0 0 5.4604 -2.2937 0.0000 Cl 0 0 4.0872 0.0320 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 9 1 0 14 15 1 0 15 6 1 0 15 16 2 0 M END > ClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O > NOCAS_M129 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 300.58932 > TRAIN $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 4 1 0 M END > CN(C)c1ccc(C=CC=O)cc1 > 6203-18-5 > CCRIS > 0 > . > EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991 > 0 > 0 > 0 > 1 > 175.22702 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 M END > CC=NN(C)C=O > 16568-02-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 100.11912 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 -1.0451 -3.5984 0.0000 C 0 0 -0.0048 -3.0002 0.0000 C 0 0 1.2941 -3.7520 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5568 -2.4023 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8902 -5.2570 0.0000 C 0 0 5.1877 -6.0097 0.0000 C 0 0 6.4883 -5.2623 0.0000 C 0 0 6.4914 -3.7623 0.0000 C 0 0 5.1939 -3.0097 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 4 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CCOP(=O)(Oc1ccc(cc1)N(=O)O)c2ccccc2 > NOCAS_M301 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 309.2543 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0246 0.0892 0.0000 O 0 0 -5.2274 -0.8077 0.0000 N 0 0 -5.6058 -1.9465 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 6 1 0 18 19 2 0 19 9 1 0 19 13 1 0 M END > ON(=O)c1cc2ccc3cccc4ccc(c1)c2c34 > 789-07-1 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 249.26403 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0178 -4.7292 0.0000 C 0 0 1.7978 -3.5496 0.0000 O 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0691 -2.9718 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 2.0701 0.1641 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 0.6921 2.2438 0.0000 C 0 0 0.6092 0.0290 0.0000 O 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 5 1 0 12 13 2 0 M END > COC(=O)C12OC1(C)C(C)OC2=O > 142438-60-6 > CCRIS > 1 > . > KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992 > 0 > 0 > 0 > 1 > 186.162 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -5.3950 -4.4193 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 6 21 1 0 21 2 1 0 21 22 2 0 M END > O=C1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1=O > 65199-11-3 > CCRIS > 1 > . > FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3) :55-72, 1995 > 0 > 1 > 0 > 1 > 282.29219 > CV3 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 2.8608 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 4.1608 -0.6002 0.0000 F 0 0 5.2000 -1.2000 0.0000 F 0 0 6.5000 0.7500 0.0000 C 0 0 5.4608 1.3502 0.0000 F 0 0 6.5000 1.9500 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 8.8391 -0.6002 0.0000 F 0 0 7.7999 -1.2000 0.0000 F 0 0 8.8394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl > 2106-54-9 > CCRIS > 0 > . > GODIN,CS, MYHR,BC, LAWLOR,TE, YOUNG,RR, MURLI,H AND CIFONE,MA,ASSESSMENT OF THE POTENTIAL GENOTOXICITY OF PERFLUORODECANOIC ACID ANDCHLOROTRIFLUOROETHYLENE TRIMER AND TETRAMER ACIDS, FUNDAM. APPL. TOX ICOL.18(4):557-569, 1992 > 0 > 0 > 0 > 0 > 363.41716 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc2cc3ccc4ccccc4c3cc2c1 > 2381-15-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31445 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.6394 0.5997 0.0000 O 0 0 3.6391 -0.6002 0.0000 O 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 M END > CC(C)S(=O)(=O)Cl > 10147-37-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 142.60448 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -5.2024 2.6932 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 9 15 1 0 15 16 2 0 16 6 1 0 M END > OC(=O)C=Cc1ccc(C=CC(=O)O)cc1 > 16323-43-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 218.2054 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.6681 2.0000 0.0000 O 0 0 3.6700 0.8000 0.0000 C 0 0 5.0100 0.0300 0.0000 C 0 0 5.0100 -1.5000 0.0000 C 0 0 2.3400 -1.5000 0.0000 C 0 0 0.9900 -2.2700 0.0000 C 0 0 0.9900 -3.8100 0.0000 C 0 0 -1.6700 -3.8100 0.0000 C 0 0 -1.6700 -2.2700 0.0000 C 0 0 -0.3300 -1.5000 0.0000 C 0 0 -0.3300 0.0300 0.0000 C 0 0 0.9900 0.8000 0.0000 C 0 0 0.9900 2.3500 0.0000 C 0 0 -0.3300 3.1100 0.0000 C 0 0 -1.6700 2.3500 0.0000 C 0 0 -3.0000 3.1100 0.0000 C 0 0 -4.3300 2.3500 0.0000 C 0 0 -4.3300 0.8000 0.0000 C 0 0 -3.0000 0.0300 0.0000 C 0 0 -1.6700 0.8000 0.0000 C 0 0 2.3400 0.0300 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 12 21 2 0 21 2 1 0 21 5 1 0 M END > O=C1CCc2c3CCCc3c4c(ccc5ccccc45)c12 > 183249-39-0 > CCRIS > 0 > . > MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996 > 0 > 1 > 0 > 1 > 272.34043 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 9 1 0 17 18 2 0 M END > OCC1OC(CC1O)N2C=C(CO)C(=O)NC2=O > 5116-24-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 258.22796 > CV5 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -2.8324 8.1044 0.0000 C 0 0 -3.8739 7.5084 0.0000 O 0 0 -3.8807 6.0076 0.0000 C 0 0 -2.5835 5.2544 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8880 3.0076 0.0000 C 0 0 -5.1852 3.7608 0.0000 C 0 0 -6.4852 3.0109 0.0000 O 0 0 -6.4865 1.8109 0.0000 C 0 0 -5.1815 5.2608 0.0000 C 0 0 -6.4779 6.0170 0.0000 O 0 0 -6.4733 7.2170 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 7 1 0 18 11 1 0 5 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 3 1 0 23 24 1 0 24 25 1 0 M END > COc1cc(CC2NCCc3cc(O)c(O)cc23)cc(OC)c1OC > 18559-59-6 > CCRIS > 0 > TRETOQUIN;TRETQUHCL > STOYANOV,I, NIKOLOV,I, CHERNOZEMSKII,I AND STOICHEV,I, ASSESSMENT FORMUTAGENICITY OF 10 PHARMACEUTICAL PRODUCTS FOLLOWING AMES, MICRONUCLEUS, ANDSPERM MORPHOLOGY TESTING,TOXIC. ASSESS. 2(2):207-215, 1 987 > 0 > 0 > 0 > 0 > 345.38961 > CV4 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 -4.5284 -9.0781 0.0000 C 0 0 -3.4903 -8.4762 0.0000 C 0 0 -2.4501 -9.0746 0.0000 C 0 0 -3.4922 -6.9754 0.0000 C 0 0 -2.1938 -6.2225 0.0000 C 0 0 -1.1537 -6.8209 0.0000 O 0 0 -2.1957 -4.7217 0.0000 O 0 0 -0.8973 -3.9688 0.0000 C 0 0 -0.8991 -2.4662 0.0000 C 0 0 -1.9610 -1.8069 0.0000 C 0 0 -1.9610 -0.3168 0.0000 O 0 0 -0.8991 0.3168 0.0000 C 0 0 -0.8972 1.8200 0.0000 O 0 0 -2.1955 2.5729 0.0000 C 0 0 -3.2357 1.9746 0.0000 O 0 0 -2.1936 4.0737 0.0000 C 0 0 -3.4918 4.8266 0.0000 C 0 0 -3.4903 6.0266 0.0000 C 0 0 -4.5320 4.2283 0.0000 C 0 0 0.1541 -0.3168 0.0000 C 0 0 0.1541 -1.8069 0.0000 C 0 0 2.2778 -1.8069 0.0000 C 0 0 2.2778 -0.3168 0.0000 C 0 0 3.5462 0.4880 0.0000 O 0 0 4.8773 -0.2053 0.0000 C 0 0 5.8899 0.4387 0.0000 O 0 0 4.9290 -1.4041 0.0000 C 0 0 1.2074 0.3168 0.0000 C 0 0 2.2179 1.5071 0.0000 C 0 0 0.0000 1.5071 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 12 20 1 0 20 21 1 0 21 9 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 23 28 1 0 28 20 1 0 28 29 1 0 29 30 1 0 30 28 1 0 M END > CC(C)CC(=O)OCC1=COC(OC(=O)CC(C)C)C2C1CC(OC(=O)C)C23CO3 > 18296-45-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 424.48467 > CV1 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 11.6999 1.9500 0.0000 N 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 O 0 0 12.9999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 12 14 1 0 M END > NC(CCCCNC=CC=O)C(=O)O > 99124-76-2 > CCRIS > 1 > . > PLASTARAS,JP RIGGINS,JN OTTENEDER,M AND MARNETT,LJ, REACTIVITY ANDMUTAGENICITY OF ENDOGENOUS DNA OXOPROPENYLATING AGENTS: BASE PROPENALS,MALONDIALDEHYDE, AND N-OXOPROPENYLLYSINE, CHEM. RES. TOXICOL. 1 3(12):1235-1242,2000 > 0 > 0 > 0 > 0 > 200.23494 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 8 1 0 M END > CCCCCCCC1CCC(=O)O1 > 104-67-6 > CCRIS > 0 > DR0036884 > FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987 > 0 > 0 > 0 > 0 > 184.2753 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5934 -4.2039 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > N#CCc1ccccc1 > 140-29-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 117.14788 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 5 1 0 14 9 1 0 M END > Nc1cnc2c(c1)nc3ccccn23 > 90594-13-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 184.19732 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.6976 -1.0012 0.0000 Cl 0 0 4.0872 0.0320 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 3 1 0 12 13 2 0 M END > ClCN1C(=O)c2ccccc2C1=O > 17564-64-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 195.60244 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 2 0 19 6 1 0 M END > CC(=O)N(O)c1ccc(C=Cc2ccccc2)cc1 > 843-23-2 > CCRIS > 1 > . > WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988 > 0 > 0 > 0 > 1 > 253.2958 > CV4 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 0.3082 7.6484 0.0000 C 0 0 1.3512 8.2418 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 3.9520 8.2248 0.0000 C 0 0 3.9640 9.7255 0.0000 C 0 0 5.0077 10.3178 0.0000 Cl 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 M END > CCN(CCCl)CCCNc1c2ccccc2nc3ccccc13 > 38914-97-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 341.87766 > CV2 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 3.2096 1.8773 0.0000 C 0 0 1.9379 2.6646 0.0000 C 0 0 0.6258 1.8773 0.0000 C 0 0 -0.6460 2.6646 0.0000 C 0 0 -1.9177 1.8773 0.0000 C 0 0 -3.2298 2.6646 0.0000 C 0 0 -4.5015 1.8773 0.0000 C 0 0 -4.5015 0.3432 0.0000 C 0 0 -3.2298 -0.3634 0.0000 C 0 0 -3.2298 -1.8975 0.0000 C 0 0 -1.9177 -2.6242 0.0000 C 0 0 -0.6460 -1.8975 0.0000 C 0 0 0.6258 -2.6242 0.0000 C 0 0 1.9379 -1.8975 0.0000 C 0 0 3.2096 -2.6242 0.0000 C 0 0 4.5217 -1.8975 0.0000 C 0 0 4.5217 -0.3634 0.0000 C 0 0 3.2096 0.3432 0.0000 C 0 0 1.9379 -0.3634 0.0000 C 0 0 0.6258 0.3432 0.0000 C 0 0 -0.6460 -0.3634 0.0000 C 0 0 -1.9177 0.3432 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 1 1 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 12 1 0 21 22 2 0 22 5 1 0 22 9 1 0 M END > C1Cc2cc3cccc4ccc5cc6cccc1c6c2c5c34 > 35281-32-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 278.34655 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > CC(=O)Nc1cccc2cccnc12 > 33757-42-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 186.2099 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 10 20 1 0 20 7 1 0 20 21 2 0 21 4 1 0 8 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)c3ccccc3)c2c1)C(=O)c4ccccc4 > 106532-71-2 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 405.4265 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > OCc1ccccc1N(=O)O > 612-25-9 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 0 > 0 > 0 > 155.15126 > CV4 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8917 -2.2500 0.0000 O 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 0.0000 -6.0000 0.0000 C 0 0 0.0000 -7.5000 0.0000 C 0 0 1.2991 -8.2500 0.0000 C 0 0 2.5981 -7.5000 0.0000 C 0 0 2.5981 -6.0000 0.0000 C 0 0 1.2991 -5.2500 0.0000 C 0 0 1.2991 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 10 1 0 19 20 1 0 20 2 1 0 20 6 2 0 M END > Cc1cccc2C3OC3c4cc5ccccc5cc4c12 > 146683-80-9 > CCRIS > 1 > . > GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994 > 0 > 0 > 0 > 1 > 258.31385 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.0178 -4.7292 0.0000 C 0 0 1.7978 -3.5496 0.0000 O 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0691 -2.9718 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 2.0701 0.1641 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 0.6092 0.0290 0.0000 O 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 0.5336 2.5012 0.0000 C 0 0 -0.6664 2.4960 0.0000 C 0 0 1.1288 3.5432 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 5 1 0 11 12 2 0 9 13 1 0 13 14 1 0 13 15 1 0 M END > COC(=O)C12OC1(C)C(OC2=O)C(C)C > NOCAS_M58 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 214.21516 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 0.4556 3.2160 0.0000 O 0 0 2.8078 3.3928 0.0000 C 0 0 2.8126 4.5928 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 2 3 17 18 1 0 18 11 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cc1c2ccccc2cc3c4C(O)C(O)C=Cc4ccc13 > 62641-69-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 276.32914 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.0312 -5.2379 0.0000 C 0 0 -5.4984 -5.5497 0.0000 S 0 0 -6.2484 -4.2507 0.0000 C 0 0 -5.2447 -3.1360 0.0000 C 0 0 -7.7381 -4.0910 0.0000 N 0 0 -8.2246 -2.9941 0.0000 O 0 0 -8.4452 -5.0606 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 13 15 1 0 15 16 2 0 15 17 1 0 6 18 2 0 18 2 1 0 M END > Cc1cccc(NC(=O)c2csc(c2)N(=O)O)c1 > 146795-30-4 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 264.30028 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.0569 -6.4579 0.0000 C 0 0 -0.5569 -6.4578 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 M END > Cc1ccccc1OCC2CO2 > NOCAS_M161 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 164.20107 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 M END > CNC(=O)Oc1ccccc1OC(C)C > 114-26-1 > EPA1 > 1 > PROPOXUR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 209.2417 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 N 0 0 -1.2955 -5.2529 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 M END > Cc1cc(N)ccc1c2ccc(N)cc2C > 96196-27-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 212.29024 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 M END > CC(C)C1CCC(C)CC1OC(=O)c2ccccc2N > 134-09-8 > CCRIS > 0 > ANTHRAMEN > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y90 > 0 > 0 > 0 > 0 > 275.3859 > CV5 $$$$ SciTegic02060916132D 42 46 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2722 -3.5199 0.0000 O 0 0 4.5730 -4.2685 0.0000 C 0 0 4.5783 -5.7685 0.0000 C 0 0 5.8799 -6.5140 0.0000 C 0 0 7.1763 -5.7595 0.0000 C 0 0 8.2176 -6.3559 0.0000 O 0 0 7.1711 -4.2595 0.0000 C 0 0 8.2083 -3.6559 0.0000 C 0 0 5.8695 -3.5140 0.0000 O 0 0 5.8820 -8.0148 0.0000 N 0 0 4.8440 -8.6169 0.0000 C 0 0 6.9222 -8.6130 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 8 1 0 10 16 1 0 16 17 1 0 16 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 25 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 22 2 0 35 36 1 0 36 37 2 0 37 19 1 0 37 38 1 0 38 3 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 M END > CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3C1C(=O)OC > 668-17-7 > CCRIS > 1 > . > THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURI UM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986 > 0 > 1 > 0 > 1 > 585.599 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > CC(=C)C=C > 78-79-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 68.11702 > TRAIN $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 9 18 1 0 18 19 2 0 19 6 1 0 M END > CC(=O)N(O)c1ccc(Oc2ccc(Cl)cc2)cc1 > 98911-07-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 277.70298 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 3.2257 -2.6205 0.0000 C 0 0 2.3500 -1.8000 0.0000 C 0 0 2.6200 -0.5600 0.0000 C 0 0 1.7000 0.2700 0.0000 C 0 0 1.1800 1.4000 0.0000 O 0 0 -0.1600 1.8800 0.0000 C 0 0 -1.6100 1.0800 0.0000 C 0 0 -2.5501 1.8258 0.0000 O 0 0 -2.0200 -0.3800 0.0000 C 0 0 -0.7700 0.4300 0.0000 C 0 0 -1.4326 -0.5705 0.0000 C 0 0 -0.6800 3.2900 0.0000 C 0 0 -1.6300 4.4600 0.0000 C 0 0 -0.1400 4.7000 0.0000 O 0 0 0.5000 0.0000 0.0000 C 0 0 -0.7902 -0.7851 0.0000 C 0 0 -0.7648 -1.9848 0.0000 O 0 0 0.2300 -1.3200 0.0000 C 0 0 -0.2465 -2.4214 0.0000 O 0 0 1.1400 -2.1700 0.0000 C 0 0 0.8805 -3.3416 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 6 1 0 12 13 1 0 13 14 1 0 14 12 1 0 10 15 1 0 15 4 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 20 2 1 0 20 21 2 0 M END > CC1=CC2OC3C(O)CC(C)(C34CO4)C2(CO)C(O)C1=O > 51481-10-8 > CCRIS > 0 > . > KNASMUELLER,S, BRESGEN,N, KASSIE,F, MERSCH-SUNDERMANN,V, GELDERBLOM,W,ZOEHRER,E AND ECKL,PM, GENOTOXIC EFFECTS OF THREE FUSARIUM MYCOTOXINS, FUMONISINB1, MONILIFORMIN AND VOMITOXIN IN BACTERIA AND IN PRIMARY CULTURES OF RATHEPATOCYTES, MUTAT. RES. 391(1,2):39-48, 1997 > 0 > 1 > 0 > 1 > 296.31569 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > OC(=O)O > 497-19-8 > EPA1 > 0 > ALCO3;ALHYDCARB;NH4BICARB;BACO3;DR0005597;CABICARBO;CARBALDRA;CARBICARB;H2CO3;CUCO3;FECO3;HYDROTALC;LICARBONA;MGCO3;MNCO3;KHCO3;NASESQUIC;ZNCO3 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 62.02478 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.8813 -1.2189 0.0000 C 0 0 -3.8773 -0.0189 0.0000 O 0 0 -2.6111 0.7486 0.0000 P 0 0 -2.5784 1.9482 0.0000 S 0 0 -2.6111 -0.7486 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 3 1 0 M END > COP1(=S)OCc2ccccc2O1 > 3811-49-2 > CCRIS > 1 > . > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 0 > 0 > 1 > 216.19402 > CV3 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.3331 2.2650 0.0000 C 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -2.8950 -0.2914 0.0000 C 0 0 -1.5349 0.5440 0.0000 O 0 0 -6.7608 -1.0401 0.0000 C 0 0 -6.7634 -2.2401 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 2 1 0 5 9 1 0 9 10 2 0 M END > CC12CCC(CC1O2)C=C > NOCAS_M325 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 138.20686 > CV3 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 P 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 3.8760 -0.7669 0.0000 O 0 0 3.8773 -2.2677 0.0000 C 0 0 4.9172 -2.8665 0.0000 C 0 0 2.5786 -3.0200 0.0000 C 0 0 2.5796 -4.2200 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 6 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 M END > CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl > NOCAS_M352 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 327.56958 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -5.1928 -3.0062 0.0000 C 0 0 -5.1932 -1.8062 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -3.8725 -9.7587 0.0000 C 0 0 -2.5691 -10.5028 0.0000 N 0 0 -2.5624 -11.7028 0.0000 C 0 0 -1.5330 -9.8974 0.0000 C 0 0 -1.5266 -11.0972 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 20 26 1 0 26 27 2 0 27 17 1 0 M END > CCC(C)c1cccc(c1)C(C)CC(CC)c2ccc(CN(C)(C)C)cc2 > 11041-12-6 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y85 > 0 > 0 > 0 > 0 > 367.61044 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 C 0 0 1.0157 -3.6164 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 2 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > COC(=O)c1oc(cc1)N(=O)O > 1874-23-3 > CCRIS > 1 > . > ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986 > 0 > 0 > 0 > 0 > 173.12348 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 S 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6103 -7.1988 0.0000 Cl 0 0 -3.6460 -5.3970 0.0000 Cl 0 0 -0.2688 -5.8520 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 12 16 1 0 M END > ON(=O)c1ccccc1SSC(=C(Cl)Cl)F > 133831-61-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 302.17314 > CV2 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 M END > Nc1nccs1 > 96-50-4 > VITIC > 1 > AMINOTIAZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 100.14226 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 M END > CN(Cc1ccc(F)cc1)N=O > 84174-21-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 168.16826 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Clc1cccc(Cl)c1Cl > 87-61-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 181.44702 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 I 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 3 0 M END > Oc1c(I)cc(cc1N(=O)O)C#N > 1689-89-0 > CCRIS > 0 > NITROXINI > YOSHIMURA,H, NAKAMURA,M AND KOEDA,T, LACK OF MUTAGENICITY OFFASCIOLICIDES, VET. RES. COMMUN. 9(2):147-152, 1985 > 0 > 0 > 0 > 0 > 292.03067 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > OCCOc1ccccc1 > 122-99-6 > VITIC > 0 > PHENOXETO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 138.1638 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 7.8024 -2.6887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 M END > CC(C)OC(=O)COc1ccc(Cl)cc1Cl > 94-11-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 263.11717 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > CCCCCCOC(=O)c1ccccc1 > 6789-88-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 206.28081 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -3.9021 3.7404 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 Cl 0 0 -2.6108 5.9949 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -0.2721 5.8530 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 7 17 2 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1N(=O)O > 42576-02-3 > CCRIS > 1 > . > OGURI,A, KARAKAMA,K, ARAKAWA,N, SUGIMURA,T AND WAKABAYASHI,K,DETECTION OF MUTAGENICITY OF DIPHENYL ETHER HERBICIDES IN SALMONELLA TYPHIMURIUMYG1026 AND YG1021, MUTAT. RES. 346(1):57-60, 1995 > 0 > 0 > 0 > 0 > 344.14684 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Nc1cc(Cl)c(N)c(Cl)c1 > 609-20-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 177.03124 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 P 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 C 0 0 6.4760 -0.7669 0.0000 O 0 0 6.4770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 M END > CNC(=O)C=C(C)OP(=O)(OC)OC > 6923-22-4 > EPA1 > 1 > MONOCROTO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 223.16352 > CV4 $$$$ SciTegic02060916132D 33 35 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1872 -7.5117 0.0000 C 0 0 -6.4836 -8.2663 0.0000 C 0 0 -6.4784 -9.7663 0.0000 C 0 0 -5.1768 -10.5118 0.0000 C 0 0 -3.8804 -9.7573 0.0000 C 0 0 -3.8856 -8.2573 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 2.6051 -5.9945 0.0000 N 0 0 3.6425 -5.3913 0.0000 O 0 0 2.6091 -7.1945 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 11 24 1 0 24 5 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 M END > COC(=O)C1=C(C)N=C(C)C(=C(O)OCC=Cc2ccccc2)C1c3cccc(c3)N(=O)O > NOCAS_M446 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 450.48374 > CV2 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 6.4347 0.6245 0.0000 O 0 0 5.4100 0.0000 0.0000 C 0 0 5.3800 -1.6100 0.0000 C 0 0 4.1300 -2.3100 0.0000 C 0 0 2.8700 -1.5700 0.0000 C 0 0 2.8700 -0.1400 0.0000 C 0 0 4.0900 0.6500 0.0000 C 0 0 1.5200 0.6100 0.0000 C 0 0 1.5200 2.0800 0.0000 C 0 0 0.2700 2.7900 0.0000 C 0 0 -0.9900 2.0400 0.0000 C 0 0 -2.2400 2.7900 0.0000 C 0 0 -3.5500 2.0400 0.0000 C 0 0 -3.5500 0.5600 0.0000 C 0 0 -4.7600 -0.1400 0.0000 C 0 0 -4.7600 -1.6500 0.0000 C 0 0 -3.5000 -2.3100 0.0000 C 0 0 -2.2000 -1.6100 0.0000 C 0 0 -0.9400 -2.3100 0.0000 C 0 0 0.3100 -1.5700 0.0000 C 0 0 0.3100 -0.1000 0.0000 C 0 0 -0.9900 0.6100 0.0000 C 0 0 -2.2400 -0.1400 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 22 1 0 22 11 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > Oc1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56 > 99520-59-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 292.33007 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 2 1 0 13 14 2 0 M END > CC1=CC(=O)c2c(O)cccc2C1=O > 481-42-5 > EPA1 > 1 > PLUMBAGIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 188.17942 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 M END > CCOC(=O)CC(=O)CCl > 638-07-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 164.58686 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > ClC(Cl)(Cl)C(Cl)(Cl)Cl > 67-72-1 > VITIC > 0 > HEXACLETH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 236.7394 > TRAIN $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8895 -6.4578 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.4568 0.0000 Cl 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -4.1612 3.5933 0.0000 Cl 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 20 24 1 0 24 25 2 0 24 26 1 0 M END > CCN(CCC#N)c1ccc(cc1)N=Nc2c(Cl)cc(cc2Cl)N(=O)O > 13301-61-6 > CCRIS > 1 > . > UMBUZEIRO,GDA FREEMAN,HS WARREN,SH PALMA DE OLIVEIRA,D TEARO,YWATANABE,T AND CLAXTON,LD, THE CONTRIBUTION OF AZO DYES TO THE MUTAGENICACTIVITY OF THE CRISTAIS RIVER, CHEMOSPHERE 60(1):55-64, 2005 > 0 > 0 > 0 > 0 > 394.25518 > CV2 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -0.1319 -0.5068 0.0000 C 0 0 -0.1225 -1.7068 0.0000 C 0 0 -1.4111 -2.4655 0.0000 C 0 0 -2.7137 -1.7522 0.0000 C 0 0 -3.9387 -2.5121 0.0000 C 0 0 -2.2485 -2.4655 0.0000 C 0 0 -1.4111 -3.9077 0.0000 C 0 0 -2.6361 -4.6675 0.0000 C 0 0 -3.9077 -3.9387 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 8 9 2 3 9 5 1 0 M END > C=CC1CC2CC1C=C2 > 3048-64-4 > CCRIS > 0 > . > VERGNES,JS AND BALLANTYNE,B, INVESTIGATIONS ON THE IN VITRO AND INVIVO GENOTOXIC POTENTIAL OF 5-VINYL-2-NORBORNENE, J. APPL. TOXICOL.18(2):129-142, 1998 > 1 > 0 > 0 > 0 > TRAIN > 120.19158 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > ON(N=O)c1ccccc1 > 135-20-6 > EPA1 > 1 > CUPFERRON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 138.12404 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 6.2391 -0.6002 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 M END > CNCCS(=O)(=O)O > 107-68-6 > VITIC > 0 > METAURINN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 139.17345 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > CCOc1ccc(N)cc1 > 156-43-4 > VITIC > 1 > PHENETIDP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 137.17903 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -5.6094 4.9856 0.0000 C 0 0 -6.3505 3.6815 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 11 3 1 0 1 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 M END > C(Oc1ccc2sncc2c1)C3CO3 > NOCAS_M43 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 207.24896 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -6.1987 10.3741 0.0000 C 0 0 -5.1622 9.7694 0.0000 C 0 0 -5.1681 8.2686 0.0000 N 0 0 -6.4694 7.5210 0.0000 C 0 0 -6.4728 6.3210 0.0000 C 0 0 -3.8717 7.5123 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.6288 3.1588 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 Cl 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 12 1 0 22 16 1 0 M END > CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12 > NOCAS_M29 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 319.87213 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 N 0 0 -3.6187 1.4919 0.0000 C 0 0 -3.6251 2.6919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.6738 1.0851 0.0000 N 0 0 4.7008 -0.9930 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 9 13 1 0 13 14 2 0 13 15 1 0 M END > NC(=N)c1ccc2cc([nH]c2c1)C(=N)N > 73819-63-3 > CCRIS > 0 > 261-115 > STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990 > 0 > 0 > 0 > 0 > 201.22784 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(O)c1ccccc1 > NOCAS_M421 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.1644 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.5737 -3.3991 0.0000 C 0 0 -2.5225 -2.8202 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 O 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.1708 -2.0228 0.0000 C 0 0 1.1661 -3.2228 0.0000 C 0 0 3.7709 -2.0306 0.0000 C 0 0 5.0733 -1.2849 0.0000 C 0 0 6.1107 -1.8879 0.0000 O 0 0 5.0772 -0.0849 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 13 20 1 0 20 9 2 0 20 21 1 0 21 22 1 0 22 3 1 0 22 8 2 0 M END > CCc1cc(O)cc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 > NOCAS_M258 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 303.35294 > CV2 $$$$ SciTegic02060916132D 38 40 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4939 -0.7591 0.0000 O 0 0 -7.7903 -1.5136 0.0000 C 0 0 -7.7820 -3.0144 0.0000 C 0 0 -6.4786 -3.7585 0.0000 O 0 0 -6.4704 -5.2593 0.0000 C 0 0 -7.7668 -6.0139 0.0000 O 0 0 -7.7616 -7.5139 0.0000 C 0 0 -9.0603 -8.2662 0.0000 C 0 0 -10.1007 -7.6683 0.0000 O 0 0 -6.4599 -8.2594 0.0000 C 0 0 -6.4557 -9.4594 0.0000 O 0 0 -5.1635 -7.5048 0.0000 C 0 0 -4.1222 -8.1012 0.0000 O 0 0 -5.1687 -6.0049 0.0000 C 0 0 -4.1316 -5.4013 0.0000 O 0 0 -9.0919 -0.7681 0.0000 C 0 0 -10.3906 -1.5204 0.0000 O 0 0 -11.4311 -0.9225 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -10.1384 1.3283 0.0000 O 0 0 -7.8007 1.4864 0.0000 C 0 0 -7.8049 2.6864 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 17 1 0 26 27 1 0 14 28 1 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 1 0 31 33 1 0 33 12 1 0 33 34 1 0 8 35 1 0 35 36 1 0 35 37 1 0 37 3 1 0 37 38 1 0 M END > CCC1OC(CO)C(COCC2OC(COC3OC(CO)C(O)C(O)C3O)C(OC)C(O)C2O)C(O)C1O > 9000-30-0 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992 > 0 > 0 > 0 > 0 > 558.57057 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 1.0157 -3.6164 0.0000 N 0 0 1.7701 -4.8981 0.0000 C 0 0 0.7625 -6.0093 0.0000 C 0 0 -0.6056 -5.3944 0.0000 N 0 0 -0.4436 -3.9032 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 3 1 0 2 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 8 1 0 M END > O=C(n1ccnc1)n2ccnc2 > 530-62-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 162.14874 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 M END > ON=CC=NO > 557-30-2 > CCRIS > 0 > . > WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PK M101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996 > 0 > 0 > 0 > 0 > 88.06536 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 2 1 0 M END > Nc1nc2ccc(Cl)cc2[nH]1 > 5418-93-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 167.59564 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 2 0 M END > CN1CCCN(C)C1=O > 7226-23-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 128.17228 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -1.0335 -4.9508 0.0000 Br 0 0 -1.1637 -3.7578 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 10 1 0 M END > BrCc1ccc2cccc3c4ccccc4c1c23 > 135325-62-1 > CCRIS > 1 > . > BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):2 91-302,1991 > 0 > 1 > 0 > 1 > 295.17323 > CV3 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 5.4204 8.3546 0.0000 Cl 0 0 3.5808 6.9034 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 10 21 1 0 21 7 1 0 21 22 2 0 22 4 1 0 8 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)c3ccc(Cl)cc3)c2c1)C(=O)c4ccc(Cl)cc4 > 106532-74-5 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 474.31662 > CV1 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5951 3.0039 0.0000 N 0 0 1.5548 3.6021 0.0000 O 0 0 3.8933 3.7570 0.0000 C 0 0 3.8933 5.2571 0.0000 C 0 0 5.1924 6.0071 0.0000 C 0 0 6.4914 5.2571 0.0000 C 0 0 7.5306 5.8572 0.0000 C 0 0 6.4915 3.7571 0.0000 C 0 0 5.1925 3.0071 0.0000 C 0 0 7.7897 3.0041 0.0000 N 0 0 7.7880 1.8041 0.0000 O 0 0 8.8300 3.6023 0.0000 O 0 0 5.1892 7.5079 0.0000 N 0 0 4.1491 8.1064 0.0000 O 0 0 6.2274 8.1098 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 3 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 22 24 1 0 24 25 2 0 24 26 1 0 19 27 1 0 27 28 2 0 27 29 1 0 M END > Cc1c(cc(cc1N(=O)O)N(=O)O)N=N(O)c2cc(c(C)c(c2)N(=O)O)N(=O)O > 51856-71-4 > CCRIS > 1 > . > GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001 > 0 > 0 > 0 > 0 > 416.3434 > CV5 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 5.1001 1.3484 0.0000 C 0 0 5.1593 0.1499 0.0000 C 0 0 3.8979 -0.6634 0.0000 N 0 0 2.5625 0.0216 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2696 -1.9496 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 3.9689 -2.1625 0.0000 N 0 0 2.9596 -2.8116 0.0000 O 0 0 6.4947 -0.5351 0.0000 C 0 0 7.5033 0.1151 0.0000 O 0 0 6.5540 -1.7336 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 5 1 0 13 14 1 0 3 15 1 0 15 16 2 0 2 17 1 0 17 18 2 0 17 19 1 0 M END > CC(N(CC1(O)CCC(O)C(O)C1O)N=O)C(=O)O > 86334-96-5 > CCRIS > 0 > . > POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984 > 0 > 1 > 0 > 1 > 278.25912 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CCOCCOCCO > 111-90-0 > VITIC > 0 > DIETGLYET > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 134.17355 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 3 1 0 M END > O=Nc1ccc(Nc2ccccc2)cc1 > 156-10-5 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 198.2206 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 M END > ON(=O)c1ccccc1C=CC=O > 1466-88-2 > CCRIS > 1 > . > EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991 > 0 > 0 > 0 > 0 > 179.17266 > CV4 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 -2.4485 -4.2008 0.0000 C 0 0 -1.3985 -3.6200 0.0000 O 0 0 -1.3700 -2.1200 0.0000 C 0 0 -2.7100 -1.3200 0.0000 C 0 0 -2.7100 0.2000 0.0000 C 0 0 -3.8200 1.2300 0.0000 O 0 0 -3.2100 2.6100 0.0000 C 0 0 -3.5500 4.1300 0.0000 O 0 0 -2.2500 4.9000 0.0000 C 0 0 -0.8000 5.3900 0.0000 O 0 0 -1.0700 3.9100 0.0000 C 0 0 -1.6800 2.4500 0.0000 C 0 0 -1.3700 0.9700 0.0000 C 0 0 0.0000 0.2000 0.0000 C 0 0 1.3300 0.9700 0.0000 O 0 0 2.6700 0.2000 0.0000 C 0 0 3.7086 0.8011 0.0000 O 0 0 2.6700 -1.3200 0.0000 C 0 0 1.3300 -2.1200 0.0000 C 0 0 1.6400 -3.6100 0.0000 C 0 0 3.1600 -3.7600 0.0000 C 0 0 3.7800 -2.3500 0.0000 C 0 0 4.9551 -2.1066 0.0000 O 0 0 0.0000 -1.3600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 7 1 0 12 13 1 0 13 5 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 2 0 19 24 1 0 24 3 1 0 24 14 2 0 M END > COc1cc2OC3OC4OC4C3c2c5OC(=O)C6=C(CCC6=O)c15 > 42583-46-0 > CCRIS > 1 > . > TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EP OXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991 > 0 > 1 > 0 > 1 > 328.27297 > CV4 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 6.9299 9.1484 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 4.8516 9.1441 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 -1.6735 -3.3262 0.0000 O 0 0 -0.6325 -3.9230 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 22 24 1 0 24 13 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 9 1 0 27 12 1 0 27 28 1 0 16 29 1 0 29 30 1 0 M END > CC(C)CCCC(C)C1CCC2C3C=CC4(CC(O)CCC4(C)C3CCC12C)OO > 3328-25-4 > CCRIS > 1 > . > SMITH,LL, SMART,VB AND GOWDA,NMM, MUTAGENIC STEROL HYDROPEROXIDES,MUTAT. RES. 161(1):39-48, 1986 > 0 > 1 > 0 > 1 > 418.65233 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 3 1 0 12 7 2 0 M END > COc1cccc2sc(N)nc12 > 5464-79-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 180.22692 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Clc1cccc(Cl)n1 > 2402-78-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 147.99002 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(C)CN > 78-81-9 > VITIC > 0 > ISOBUTYLA;JM-122;JM-2;JM-222 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 73.13684 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -5.3950 -4.4193 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Cc1cccc2c1cc3ccc4cccc5ccc2c3c45 > 63041-77-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Cc1c(C)c(N)ccc1N > 5306-96-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 136.19428 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -1.1900 2.4643 0.0000 O 0 0 -1.1900 1.2643 0.0000 C 0 0 -2.4692 0.4909 0.0000 C 0 0 -3.7781 1.2643 0.0000 C 0 0 -5.0722 0.4909 0.0000 C 0 0 -5.0722 -1.0115 0.0000 C 0 0 -3.7781 -1.7552 0.0000 C 0 0 -3.7781 -3.2427 0.0000 C 0 0 -2.4692 -3.9864 0.0000 C 0 0 -1.1751 -3.2427 0.0000 C 0 0 -1.1751 -1.7552 0.0000 C 0 0 0.0892 -1.0115 0.0000 C 0 0 1.3982 -1.7552 0.0000 C 0 0 2.6774 -1.0115 0.0000 C 0 0 2.6774 0.4909 0.0000 C 0 0 4.0013 1.2346 0.0000 C 0 0 4.0161 2.7221 0.0000 C 0 0 2.7072 3.5104 0.0000 C 0 0 1.3982 2.7667 0.0000 C 0 0 1.3982 1.2643 0.0000 C 0 0 0.0892 0.4909 0.0000 C 0 0 -2.4692 -1.0115 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 2 1 0 21 12 1 0 11 22 2 0 22 3 1 0 22 7 1 0 M END > O=C1c2cccc3cccc(c4ccc5ccccc5c14)c23 > 80440-44-4 > CCRIS > 0 > . > MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985 > 0 > 1 > 0 > 0 > 280.31937 > CV3 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 4.6521 -5.3795 0.0000 C 0 0 4.6530 -4.1795 0.0000 O 0 0 3.3544 -3.4270 0.0000 C 0 0 2.0308 -4.1885 0.0000 C 0 0 0.7434 -3.4088 0.0000 C 0 0 0.7615 -1.9039 0.0000 C 0 0 -0.5077 -1.1423 0.0000 C 0 0 -0.5077 0.3445 0.0000 C 0 0 -1.7951 1.0879 0.0000 C 0 0 -3.1006 0.3445 0.0000 C 0 0 -4.3880 1.0879 0.0000 C 0 0 -5.8204 0.6346 0.0000 O 0 0 -6.6907 1.8495 0.0000 C 0 0 -5.8204 3.0643 0.0000 O 0 0 -4.3880 2.6110 0.0000 C 0 0 -3.1006 3.3544 0.0000 C 0 0 -1.7951 2.6110 0.0000 C 0 0 -0.5077 3.3544 0.0000 C 0 0 0.7978 2.6110 0.0000 C 0 0 0.7978 1.0879 0.0000 N 0 0 2.0671 0.3264 0.0000 C 0 0 2.0489 -1.1605 0.0000 C 0 0 3.3726 -1.9401 0.0000 C 0 0 4.6879 -1.2176 0.0000 O 0 0 5.7144 -1.8392 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 8 1 0 20 21 2 3 21 22 1 0 22 6 1 0 22 23 2 0 23 3 1 0 23 24 1 0 24 25 1 0 M END > COc1ccc2C=C3c4cc5OCOc5cc4CCN3=Cc2c1OC > 633-65-8 > VITIC > 0 > BERBERINE;BERBERICL;BERBERICI;BERBERINS > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 337.36916 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 8 1 0 17 11 1 0 9 18 2 0 18 5 1 0 M END > CC(=O)Nc1ccc2c(Cc3cccc(O)c23)c1 > 1147-55-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 239.26922 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 O 0 0 -0.2688 -5.8520 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cc(Cl)ccc1OCC(=O)O > 94-74-6 > EPA1 > 0 > MCPA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 200.61896 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -1.1105 -4.4061 0.0000 O 0 0 -2.1451 -3.7981 0.0000 N 0 0 -3.1887 -4.3905 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > ON(=O)c1cccc2c1ccc3ccccc23 > 17024-17-8 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 225.24264 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > ClCC(Cl)CCl > 96-18-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 147.4308 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -2.9356 -3.7732 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 6 19 1 0 19 2 1 0 19 20 1 0 M END > OC1C=Cc2c(ccc3c4CCC(=O)c4ccc23)C1O > 148021-80-1 > CCRIS > 1 > . > BOYD,GW, YOUNG,RJ, HARVEY,RG, COOMBS,MM AND IOANNIDES,C, THEMETABOLISM AND ACTIVATION OF 15,16-DIHYDROCYCLOPENTA[A]PHENANTHREN-17-ONE BYCYTOCHROME P-450 PROTEINS, EUR. J. PHARMACOL., ENVIRON. TOXICOL. PHARMACOL.SECT. 228(5-6): 275-282, 1993 > 0 > 1 > 0 > 0 > 266.29126 > CV4 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 1.8698 -2.3902 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 8 1 0 16 11 1 0 16 17 1 0 13 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 18 1 0 25 26 1 0 26 27 1 0 27 12 1 0 27 28 2 0 M END > CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(O)CC4CC3=O > 4651-67-6 > CCRIS > 0 > . > MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991 > 0 > 0 > 0 > 0 > 390.55611 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3042 3.7556 0.0000 N 0 0 -1.3079 4.9556 0.0000 O 0 0 -0.2630 3.1591 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > Nc1ccc(cc1)c2ccc(N)cc2N(=O)O > 2243-78-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 231.25052 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3280 5.0256 0.0000 C 0 0 2.3137 3.8257 0.0000 O 0 0 1.0055 3.0900 0.0000 C 0 0 -0.0267 3.7021 0.0000 O 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 S 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.2419 0.7054 0.0000 N 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.4279 1.7243 0.0000 O 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 -0.9876 -2.7720 0.0000 Cl 0 0 -3.3360 -1.0828 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 8 1 0 13 14 1 0 12 15 1 0 M END > COC(=O)C1CSC2N1C(=O)C(=C2Cl)Cl > 142762-84-3 > CCRIS > 1 > . > LALONDE,RT, XIE,S AND BU,L, TEST OF CHIRAL RECOGNITION IN THESALMONELLA TYPHIMURIUM (TA100) MUTAGENICITY OF MUCOCHLORIC ACID-CYSTEINEADDUCTS, ENVIRON. MOL. MUTAGEN. 22(3):181-187, 1993 > 0 > 0 > 0 > 1 > 268.11708 > CV3 $$$$ SciTegic02060916132D 36 40 0 0 0 0 999 V2000 5.8840 6.6881 0.0000 C 0 0 5.8799 5.4881 0.0000 C 0 0 4.5783 4.7426 0.0000 O 0 0 4.5730 3.2426 0.0000 C 0 0 5.8695 2.4881 0.0000 C 0 0 7.1711 3.2336 0.0000 C 0 0 8.2083 2.6300 0.0000 N 0 0 7.1763 4.7336 0.0000 C 0 0 8.2176 5.3300 0.0000 O 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 4.5389 -2.4656 0.0000 O 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 5.8296 -0.4930 0.0000 C 0 0 5.8288 0.7070 0.0000 O 0 0 6.8694 -1.0919 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 19 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 11 1 0 33 16 1 0 13 34 1 0 34 35 2 0 34 36 1 0 M END > CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)C > 58957-92-9 > CCRIS > 1 > . > COLE,JA AND THOMAS,HF, IMPACT OF A POINT MUTATION IN THE MUC REGION OFPLASMID PKM101 ON ANTHRACYCLINE-INDUCED MUTAGENESIS IN SALMONELLA TYPHIMURIUM,ENVIRON. MUTAGEN. 7(1):129-133, 1985 > 0 > 1 > 0 > 1 > 497.49387 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > COc1cc(F)ccc1N(=O)O > 448-19-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 173.14172 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -1.4205 -7.4284 0.0000 O 0 0 -0.9182 -6.3386 0.0000 C 0 0 -1.7823 -5.1146 0.0000 C 0 0 -1.3024 -3.6934 0.0000 O 0 0 -2.5059 -2.8197 0.0000 C 0 0 -3.7293 -3.6655 0.0000 C 0 0 -3.2822 -5.0973 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 1 0 20 8 1 0 20 12 2 0 M END > OCc1oc(cc1)c2nccc3c4ccccc4[nH]c23 > 29700-20-7 > CCRIS > 1 > PERLOLYRI > OSHITA,I, KANAMORI,H, MIZUTA,M AND SAKAMOTO,I, A MUTAGENICBETA-CARBOLINE DERIVATIVE IN SOY SAUCE, SHOKUHIN EISEIGAKU ZASSHI 32(4):272-277,1991 > 0 > 0 > 0 > 0 > 264.27867 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5225 -2.8202 0.0000 C 0 0 -1.4959 -3.4415 0.0000 O 0 0 -3.8372 -3.5442 0.0000 O 0 0 -3.8685 -5.0447 0.0000 C 0 0 -5.1832 -5.7686 0.0000 C 0 0 -5.2083 -6.9684 0.0000 Cl 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 4 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 3 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 11 21 1 0 M END > CN1C2=C(C(=O)OCCCl)N(=NN=C2c3ccccc13)O > 131119-02-3 > CCRIS > 1 > . > LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990 > 0 > 1 > 0 > 0 > 308.72031 > CV4 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -5.5270 0.5841 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 -1.6438 -4.1814 0.0000 O 0 0 -2.6976 -5.2501 0.0000 S 0 0 -2.3796 -6.4072 0.0000 O 0 0 -3.8587 -4.9474 0.0000 O 0 0 -3.5405 -6.1042 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 2 0 21 5 1 0 21 17 1 0 18 22 1 0 22 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 M END > Cc1ccc2cc3c(ccc4ccccc34)c5C(Cc1c25)OS(=O)(=O)O > 179073-71-3 > CCRIS > 1 > . > JEONG,HK, SHLYANKEVICH,M AND SURH,YJ, INTRINSIC MUTAGENICITY ANDELECTROPHILICITY OF 1-SULFOOXY-3-METHYLCHOLANTHRENE: IMPLICATIONS FOR METABOLICACTIVATION OF THE CARCINOGEN 3-METHYLCHOLANTHRENE, BIOCHE M. MOL. BIOL. INT.37(5):885-893, 1995 > 0 > 1 > 0 > 1 > 364.41433 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 13 15 1 0 M END > CCC(=O)OCc1cccc(c1)N(=O)O > 174794-16-2 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 211.21452 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Nc1ccnc2ccccc12 > 578-68-7 > CCRIS > 0 > AMINOQUI4 > JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991 > 0 > 1 > 0 > 1 > 144.17322 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 N 0 0 1.3026 -5.2488 0.0000 C 0 0 2.3428 -5.8471 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 M END > Cc1ccccc1c2ccc(N)c(C)c2 > 13394-86-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 197.27559 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 7.8030 -1.5008 0.0000 C 0 0 9.1038 -2.2494 0.0000 C 0 0 9.1063 -3.4494 0.0000 O 0 0 10.1420 -1.6476 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 O 0 0 6.2421 2.3976 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > OC(=O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O > 64-02-8 > EPA1 > 0 > PIPEREDCA;EDTA-CONA;DICOBALTE;EDTAK2;EDTANA;EDTA;EDTAFE;DR9509202;EDTA-ZN;EDTAZNNA3;EDTACR;EDTACU;EDTACUCA;EDTAZNCA;GD-EDTA;DR9801051;DR9801052;EDTA-MGNA;EDTANACA;FEREDETAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 292.24264 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 7.5753 5.7763 0.0000 N 0 0 6.5292 5.1883 0.0000 N 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 3 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 7 23 1 0 23 24 2 0 24 4 1 0 M END > N#N=Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 > 89873-24-5 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 311.34002 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 0.8485 -1.9823 0.0000 O 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 8 1 0 21 22 1 0 22 23 2 0 23 2 1 0 23 6 1 0 M END > Oc1cccc2cc3c4ccccc4c5ccccc5c3cc12 > 39081-15-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 294.34596 > CV4 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2667 6.0029 0.0000 C 0 0 -1.2652 7.5002 0.0000 C 0 0 -2.5792 8.2501 0.0000 C 0 0 -3.8764 7.5027 0.0000 C 0 0 -5.1721 8.2526 0.0000 C 0 0 -6.4692 7.5052 0.0000 C 0 0 -6.4706 6.0079 0.0000 C 0 0 -5.1749 5.2580 0.0000 C 0 0 -3.8778 6.0054 0.0000 C 0 0 -2.5866 9.7509 0.0000 S 0 0 -1.5508 10.3568 0.0000 O 0 0 -3.6290 10.3454 0.0000 O 0 0 -2.5932 10.9509 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 9 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 3 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 27 2 0 27 2 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 23 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 M END > Oc1c(N=Nc2ccc(c3ccccc23)S(=O)(=O)O)c4ccc(cc4cc1S(=O)(=O)O)S(=O)(=O)O > 915-67-3 > EPA2 > 0 > AMARANTH > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 538.52756 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -3.6375 0.9049 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -2.5848 6.0040 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -3.8915 3.7585 0.0000 C 0 0 -4.9329 3.1621 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 6 16 1 0 16 17 1 0 16 18 2 0 18 3 1 0 M END > COc1ccc(C(=O)c2ccccc2O)c(O)c1 > 131-53-3 > VITIC > 1 > DIOXYBENZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 244.24267 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 C 0 0 -1.0394 3.6005 0.0000 C 0 0 -0.0006 4.2008 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 5 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C > 4130-42-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 234.37703 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.3778 2.4403 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 N 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2nc3cnccc3cc12 > 157730-35-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 199.21196 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 -3.0792 -0.5827 0.0000 O 0 0 -2.0388 -1.1808 0.0000 C 0 0 -2.0370 -2.3808 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 0.0032 2.3561 0.0000 C 0 0 1.0433 2.9545 0.0000 O 0 0 -1.0349 2.9580 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > OC(=O)C1OC1C(=O)O > 16533-72-5 > CCRIS > 0 > EP-0 > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 0 > 132.07155 > CV4 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 S 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 M END > S=C1NCCN1 > 96-45-7 > EPA1 > 1 > ETHTHIOUR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 102.15813 > TRAIN $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 2 1 0 9 10 1 0 M END > Cc1cccc(NO)c1C > 3096-62-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 137.17903 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Oc1cc(Cl)c(Cl)cc1Cl > 95-95-4 > VITIC > 0 > TRICLPHEN;TRICLOFEP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 197.44642 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.6373 0.9000 0.0000 O 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5923 -1.5110 0.0000 C 0 0 -2.5918 -3.0110 0.0000 C 0 0 -1.2926 -3.7606 0.0000 C 0 0 0.0063 -3.0102 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.3855 -2.1997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 3 1 0 15 16 2 0 16 7 1 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 17 1 0 22 23 1 0 23 17 1 0 M END > OC1=c2c(O)cc3cccc4ccc(c2c34)C56CCCCC15O6 > 58917-91-2 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 1 > 1 > 0 > 1 > TRAIN > 304.33923 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 3.6439 3.3611 0.0000 O 0 0 3.0300 2.3300 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 4.9198 1.0958 0.0000 O 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 1 0 19 22 2 0 22 4 1 0 22 15 1 0 M END > OC1C=C2c3cc4ccccc4cc3c5cccc(C1O)c25 > 112575-92-5 > CCRIS > 1 > . > WEYAND,EH, GEDDIE,N, RICE,JE, CZECH,A, AMIN,S AND LAVOIE,EJ,METABOLISM AND MUTAGENIC ACTIVITY OF BENZO[K]FLUORANTHENE AND 3-,8- AND9-FLUOROBENZO[K] FLUORANTHENE, CARCINOGENESIS 9(7):1277-1281, 1988 > 0 > 1 > 0 > 0 > 286.32396 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 7 1 0 20 21 2 0 21 3 1 0 M END > COc1cc(O)c2C(=O)c3c(O)cc(C)cc3C(=O)c2c1 > 521-61-9 > EPA1 > 1 > PHYSCION > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 284.26347 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.8483 -7.1406 0.0000 C 0 0 -1.8554 -5.9407 0.0000 C 0 0 -0.5605 -5.1818 0.0000 C 0 0 -0.5694 -3.6810 0.0000 C 0 0 0.7255 -2.9221 0.0000 O 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 5.6440 -1.2674 0.0000 O 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 -2.8983 -5.3471 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 6 1 0 19 15 2 0 2 20 1 0 M END > CC(=CCOc1c2OC(=O)C=Cc2cc3ccoc13)C > 482-44-0 > EPA1 > 1 > IMPERATOR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 270.27995 > TRAIN $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.0388 -3.6015 0.0000 F 0 0 1.0394 -3.6005 0.0000 F 0 0 0.0006 -4.2008 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > Nc1ccccc1C(F)(F)F > 88-17-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 161.12444 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.0376 2.5780 0.0000 O 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 4.4807 -2.5574 0.0000 N 0 0 4.8419 -3.7017 0.0000 O 0 0 5.2914 -1.6726 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc2c(c1)c3cccc4c(ccc2c34)N(=O)O > 115664-58-9 > CCRIS > 1 > . > CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989 > 0 > 1 > 0 > 0 > 265.26344 > CV3 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 -4.5881 2.6419 0.0000 O 0 0 -3.5500 2.0400 0.0000 C 0 0 -2.2400 2.7900 0.0000 C 0 0 -0.9900 2.0400 0.0000 C 0 0 0.2700 2.7900 0.0000 C 0 0 1.5200 2.0800 0.0000 C 0 0 1.5200 0.6100 0.0000 C 0 0 2.8700 -0.1400 0.0000 C 0 0 4.0900 0.6500 0.0000 C 0 0 5.4100 0.0000 0.0000 C 0 0 5.3800 -1.6100 0.0000 C 0 0 4.1300 -2.3100 0.0000 C 0 0 2.8700 -1.5700 0.0000 C 0 0 0.3100 -1.5700 0.0000 C 0 0 -0.9400 -2.3100 0.0000 C 0 0 -2.2000 -1.6100 0.0000 C 0 0 -3.5000 -2.3100 0.0000 C 0 0 -4.7600 -1.6500 0.0000 C 0 0 -4.7600 -0.1400 0.0000 C 0 0 -3.5500 0.5600 0.0000 C 0 0 -2.2400 -0.1400 0.0000 C 0 0 -0.9900 0.6100 0.0000 C 0 0 0.3100 -0.1000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 4 1 0 22 23 2 0 23 7 1 0 23 14 1 0 M END > Oc1cc2ccc3c4ccccc4c5cc6cccc1c6c2c35 > 99520-66-8 > CCRIS > 0 > . > RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985 > 0 > 1 > 0 > 0 > 292.33007 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -1.3096 6.2236 0.0000 N 0 0 -2.6024 2.7701 0.0000 C 0 0 -3.6406 2.1682 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 3 0 8 11 1 0 11 12 3 0 6 13 2 0 13 14 1 0 14 4 2 0 M END > ON(=O)c1oc(C=C(C#N)C#N)cc1 > 69527-46-4 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 191.1436 > CV5 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 6.0472 0.2515 0.0000 C 0 0 5.0106 -0.3530 0.0000 O 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4816 -4.1440 0.0000 C 0 0 -2.5186 -4.7477 0.0000 O 0 0 -0.6139 -4.6411 0.0000 O 0 0 1.0830 -4.1439 0.0000 N 0 0 2.1170 -4.7529 0.0000 O 0 0 0.2128 -4.6367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 2 0 19 7 1 0 19 11 1 0 12 20 1 0 20 21 2 0 20 22 1 0 10 23 1 0 23 24 2 0 23 25 1 0 M END > COc1cccc2c1cc(c3c(cc4OCOc4c23)C(=O)O)N(=O)O > 313-67-7 > CCRIS > 1 > ARISTOLO1;ARISTOLNA > CHAKRABARTY,SN, PAKRASHI,A AND SIDDIQUI,KAI, ARISTOLIC ACID ANANTIFERTILITY AGENT IS NON-MUTAGENIC TO BACTERIAL SYSTEM, INDIAN J. PHARMACOL.19(1):26-31, 1987 > 0 > 1 > 0 > 0 > 343.28762 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 Cl 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.2926 4.6080 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 15 1 0 M END > ClCCC(=O)N=C1SN(C(=O)CCCl)c2ccccc12 > 148174-23-6 > CCRIS > 0 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 1 > 331.21758 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 O 0 0 -2.3421 -3.1476 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > COc1cc(N)ccc1NC(=O)C > 5329-15-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 180.20378 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 5 1 0 M END > CC(=O)Oc1ccc(CO)cc1 > 6309-46-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 166.17389 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 2 0 M END > OCC(O)CN=N=N > NOCAS_M66 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 119.12245 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Cl 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 5 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Nc1ccc(Oc2ccc(N)c(Cl)c2)cc1Cl > 28434-86-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 269.1266 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 4.0872 0.0382 0.0000 S 0 0 4.8208 1.3475 0.0000 C 0 0 6.3207 1.3698 0.0000 C 0 0 7.0514 2.6798 0.0000 C 0 0 6.2823 3.9676 0.0000 C 0 0 4.7825 3.9454 0.0000 C 0 0 4.0518 2.6354 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 2 1 0 18 13 1 0 M END > O=C1N(SC2CCCCC2)C(=O)c3ccccc13 > 17796-82-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 261.3394 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.9792 -5.0003 0.0000 C 0 0 -2.7246 -3.6987 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 M END > COc1ccccc1CC2CO2 > 62826-28-2 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 164.20108 > CV3 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 0.6405 -3.2863 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 -4.5551 0.9006 0.0000 C 0 0 -5.8590 0.1594 0.0000 C 0 0 -7.1530 0.9181 0.0000 C 0 0 -7.1430 2.4181 0.0000 C 0 0 -5.8390 3.1594 0.0000 C 0 0 -4.5450 2.4007 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 4 1 0 9 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > Cc1cc2c(nc(N)n2C)c3nc(cnc13)c4ccccc4 > 146177-64-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 289.33449 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 O 0 0 -7.7817 -2.7212 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 15 8 1 0 6 16 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc(Nc2ccc(OC)cc2)cc1 > 101-70-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 229.2744 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 M END > CCCCN(CC(O)CC)N=O > 55621-29-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 174.24072 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 M END > O=CC=CC=CC=O > 18409-46-6 > CCRIS > 1 > . > WITZ,G, GAD,SC, TICE,RR, OSHIRO,Y, PIPER,CE AND GOLDSTEIN,BD, GENETICTOXICITY OF THE BENZENE METABOLITE TRANS,TRANS-MUCONALDEHYDE IN MAMMALIAN ANDBACTERIAL CELLS, MUTAT. RES. 240(4):295-306, 1990 > 0 > 0 > 0 > 1 > 110.11064 > CV4 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0604 -3.3481 0.0000 C 0 0 -2.0831 -3.9758 0.0000 O 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 8 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 5 1 0 22 23 2 0 23 2 1 0 M END > Cc1ccc2nc3c4C=CC(O)C(O)c4ccc3c(CO)c2c1 > 160543-15-7 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 307.34317 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Cc1cccnc1 > 108-99-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 93.12648 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 M END > CCN(CC)CCO > 100-37-8 > VITIC > 0 > DIETETHAN;MALAMINOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 117.1894 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.0102 3.7799 0.0000 N 0 0 4.1792 4.0510 0.0000 O 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 4 1 0 19 20 1 0 20 7 1 0 20 21 2 0 21 10 1 0 21 16 1 0 M END > ON(=O)c1ccc2ccc3ccc(N=O)c4ccc1c2c34 > 100593-23-5 > CCRIS > 1 > . > FIFER,EK, HEFLICH,RH, DJURIC,Z, HOWARD,PC AND BELAND,FA, SYNTHESIS ANDMUTAGENICITY OF 1-NITRO-6-NITROSOPYRENE AND 1-NITRO-8-NITROSOPYRENE, POTENTIALINTERMEDIATES IN > 0 > 1 > 0 > 0 > 278.26219 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 3 1 0 11 12 1 0 M END > COc1c(C)c(N)c(C)cc1N > 14090-00-7 > CCRIS > 0 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 1 > 0 > 0 > 1 > TRAIN > 166.22026 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 7.5805 -4.2220 0.0000 O 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 5.9888 -2.0397 0.0000 O 0 0 4.0102 -3.2959 0.0000 C 0 0 3.5241 -4.3930 0.0000 O 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 S 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 2 0 M END > OCC(O)C(O)C(O)C(O)C1SCCN1N=O > NOCAS_M208 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 268.28744 > CV2 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 6.9082 2.4146 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 4.8208 1.3475 0.0000 O 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 5.5329 -8.6298 0.0000 N 0 0 4.5316 -9.7478 0.0000 C 0 0 4.9047 -10.8883 0.0000 O 0 0 3.3573 -9.5010 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 2 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 26 2 0 26 17 1 0 M END > CCOC(=O)c1[nH]c2ccccc2c1N=Cc3ccc(NC(=O)C)cc3 > 143603-79-6 > CCRIS > 1 > . > LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICO L. 10(3):151-154,1993 > 0 > 0 > 0 > 0 > 349.38316 > CV5 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 6.7073 -8.8766 0.0000 O 0 0 5.5329 -8.6298 0.0000 N 0 0 4.7323 -9.5237 0.0000 O 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1200 4.3600 0.0000 C 0 0 5.5886 4.6654 0.0000 C 0 0 6.5873 3.5462 0.0000 C 0 0 6.1174 2.1217 0.0000 C 0 0 4.6488 1.8163 0.0000 C 0 0 8.0574 3.8486 0.0000 N 0 0 8.8550 2.9521 0.0000 O 0 0 8.4352 4.9876 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 15 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 13 1 0 32 27 1 0 30 33 1 0 33 34 2 0 33 35 1 0 M END > ON(=O)c1ccc(cc1)C(=O)N=C2SN(C(=O)c3ccc(cc3)N(=O)O)c4ccc(cc24)N(=O)O > 106532-78-9 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 499.45338 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 6 1 0 M END > CCCCCc1cc(O)cc(O)c1 > 500-66-3 > VITIC > 0 > OLIVETOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.24353 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 6 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 0 M END > CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O > 10161-33-8 > CCRIS > 0 > . > INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981 > 0 > 0 > 0 > 0 > 270.36608 > CV3 $$$$ SciTegic02060916132D 31 36 0 0 0 0 999 V2000 -3.6917 -4.8043 0.0000 C 0 0 -3.6956 -3.6043 0.0000 C 0 0 -2.6581 -3.0012 0.0000 O 0 0 -4.9980 -2.8585 0.0000 N 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -6.3018 -5.0431 0.0000 C 0 0 -7.5097 -5.7595 0.0000 C 0 0 -8.7749 -5.0471 0.0000 C 0 0 -8.7772 -3.6182 0.0000 C 0 0 -10.0058 -2.9057 0.0000 C 0 0 -11.2321 -3.6222 0.0000 C 0 0 -12.4790 -2.9098 0.0000 C 0 0 -13.7419 -3.6263 0.0000 C 0 0 -13.7395 -5.0552 0.0000 C 0 0 -12.4743 -5.7676 0.0000 C 0 0 -11.2297 -5.0511 0.0000 C 0 0 -7.5144 -2.9016 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 12 1 0 10 18 2 0 18 6 1 0 4 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 22 1 0 30 25 1 0 23 31 2 0 31 19 1 0 M END > CC(=O)N(Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4 > 24225-71-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 402.48708 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -2.3229 3.6049 0.0000 C 0 0 -1.2876 2.9981 0.0000 C 0 0 -0.2446 3.5916 0.0000 C 0 0 -1.2799 4.1981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 15 10 1 0 M END > CC(C)(C)c1c(N)ccc2ccccc12 > 389104-55-6 > CCRIS > 0 > . > GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTA T. RES. 498(1-2):19-37,2001 > 0 > 0 > 0 > 1 > 199.29148 > CV5 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 6.2704 5.3415 0.0000 C 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 6 22 1 0 22 23 2 0 23 3 1 0 M END > CNc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 > 75776-00-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 299.36908 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 M END > CCC(=O)C=C > 1629-58-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 84.11642 > TRAIN $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0058 -3.0010 0.0000 N 0 0 -1.0307 -3.6057 0.0000 O 0 0 1.0476 -3.5966 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 2 1 0 18 19 1 0 M END > OC1C=Cc2c(cc3ccccc3c2N(=O)O)C1O > 97509-27-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 259.25732 > CV3 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -3.7836 3.4882 0.0000 C 0 0 -2.7473 2.8830 0.0000 C 0 0 -2.7473 1.3906 0.0000 C 0 0 -1.4245 0.6784 0.0000 C 0 0 0.0000 1.3906 0.0000 C 0 0 1.1532 0.6444 0.0000 C 0 0 2.4760 1.3906 0.0000 C 0 0 2.4760 2.8830 0.0000 C 0 0 3.7649 3.5614 0.0000 C 0 0 5.0537 2.8152 0.0000 C 0 0 6.3765 3.5274 0.0000 C 0 0 6.4104 5.0198 0.0000 C 0 0 7.7672 5.7321 0.0000 C 0 0 8.7941 5.1114 0.0000 C 0 0 7.7672 7.2245 0.0000 C 0 0 6.4783 8.0046 0.0000 C 0 0 5.1555 7.2923 0.0000 C 0 0 5.1216 5.7999 0.0000 C 0 0 3.7988 5.0877 0.0000 C 0 0 2.5099 5.8338 0.0000 C 0 0 1.1532 5.1216 0.0000 C 0 0 1.1532 3.5953 0.0000 C 0 0 0.0000 2.8830 0.0000 C 0 0 -1.4245 3.6292 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 9 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 23 1 0 23 5 1 0 23 24 2 0 24 2 1 0 M END > Cc1ccc2ccc3c4ccc5c(C)cccc5c4ccc3c2c1 > 1679-02-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 306.39971 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Fc1cccnc1 > 372-47-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 97.09036 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 5.0406 2.7727 0.0000 O 0 0 5.0387 1.5727 0.0000 C 0 0 6.0772 0.9715 0.0000 O 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4670 -2.8205 0.0000 C 0 0 3.7631 -3.5772 0.0000 C 0 0 5.0643 -2.8308 0.0000 C 0 0 6.3613 -3.5843 0.0000 C 0 0 6.3572 -5.0843 0.0000 C 0 0 5.0561 -5.8307 0.0000 C 0 0 3.7591 -5.0772 0.0000 C 0 0 2.7183 -5.6744 0.0000 O 0 0 3.7372 -0.6045 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 7 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 15 24 1 0 24 4 1 0 M END > OC(=O)C1Cc2c([nH]c3ccccc23)C(Cc4ccccc4O)N1 > 144651-75-2 > CCRIS > 0 > . > PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992 > 0 > 0 > 0 > 0 > 322.35782 > CV5 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.3394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 M END > CON > 593-56-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 47.0565 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Cc1ccc(C=O)cc1 > 104-87-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.14852 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.1385 -3.3418 0.0000 Br 0 0 -2.8218 -2.1229 0.0000 Br 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 M END > OC1OC(=O)C(=C1C(Br)Br)Cl > 132059-52-0 > CCRIS > 1 > . > RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000 > 0 > 1 > 0 > 1 > 306.33651 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 N 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 3 0 M END > ON(=O)c1ccc(cc1)N#N > 456-27-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 153.13868 > CV3 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 -3.6187 1.4919 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -4.3805 4.1979 0.0000 C 0 0 -2.8805 4.2027 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 2 0 13 5 1 0 M END > C(C1CO1)c2ccc3OCOc3c2 > 7470-44-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 178.1846 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 M END > Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1 > 518-83-2 > EPA1 > 1 > PURPUROXA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.21092 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(=O)c1ccncc1 > 1122-54-9 > VITIC > 0 > ACPYRIDI4 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 121.13658 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 2.6060 -2.9986 0.0000 C 0 0 3.6472 -3.5953 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 C 0 0 1.3063 4.9494 0.0000 O 0 0 2.3421 3.1476 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 17 1 0 13 18 1 0 18 19 2 3 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2ccc(cc2)N(=O)O > 81924-79-0 > CCRIS > 1 > . > ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994 > 0 > 1 > 0 > 0 > 387.4329 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4965 5.2441 0.0000 C 0 0 -5.4564 5.8426 0.0000 Cl 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2cccc(CCl)c2 > 35282-72-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 273.76064 > CV4 $$$$ SciTegic02060916132D 18 23 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1907 0.0000 0.0000 N 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 2 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 4 1 0 18 8 2 0 M END > N1C2C1c3cccc4C5NC5c6cccc2c6c34 > 80984-66-3 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 0 > 0 > 1 > 232.27988 > CV2 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 6.0472 0.2515 0.0000 C 0 0 5.0106 -0.3530 0.0000 O 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4816 -4.1440 0.0000 C 0 0 -2.5186 -4.7477 0.0000 O 0 0 -0.6139 -4.6411 0.0000 O 0 0 1.0830 -4.1439 0.0000 N 0 0 2.1170 -4.7529 0.0000 O 0 0 0.2128 -4.6367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 2 0 20 8 1 0 20 12 1 0 13 21 1 0 21 22 2 0 21 23 1 0 11 24 1 0 24 25 2 0 24 26 1 0 M END > COc1cc(O)cc2c1cc(c3c(cc4OCOc4c23)C(=O)O)N(=O)O > 17413-38-6 > CCRIS > 0 > . > PEZZUTO,JM, SWANSON,SM, MAR,W, CHE,CT, CORDELL,GA AND FONG,HHS,EVALUATION OF THE MUTAGENIC AND CYTOSTATIC POTENTIAL OF ARISTOLOCHIC ACID(3,4-METHYLENEDIOXY-8-METHYOXY-10-NITROPHENANTHRENE-1-CARBOXYLIC ACID) ANDSEVERAL OF ITS DERIVATIVES, MUTAT. RES. 206(4):447-454, 1988 > 0 > 0 > 0 > 0 > 359.28702 > CV5 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -7.7897 1.7830 0.0000 O 0 0 -7.7955 2.9830 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 -5.1983 2.9951 0.0000 O 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -2.8699 5.8532 0.0000 O 0 0 -5.2086 5.9951 0.0000 C 0 0 -5.2128 7.1951 0.0000 O 0 0 -6.5051 5.2406 0.0000 C 0 0 -7.5464 5.8370 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 7 1 0 23 12 2 0 5 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 3 1 0 28 29 1 0 M END > OCC1OC(Oc2ccc(O)c3C(=O)c4ccccc4C(=O)c23)C(O)C(O)C1O > 39115-11-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 402.35152 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > FC(=C)F > 75-38-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 64.03408 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 N 0 0 -1.3071 5.0236 0.0000 N 0 0 -0.0936 5.8834 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 0.1482 8.2809 0.0000 O 0 0 -2.0571 7.3100 0.0000 N 0 0 -2.5206 5.8834 0.0000 C 0 0 -3.6597 5.5057 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 9 1 0 14 15 2 0 6 16 2 0 16 17 1 0 17 4 2 0 M END > ON(=O)c1oc(C=NN2CC(=O)NC2=O)cc1 > 67-20-9 > EPA2 > 1 > NITROFURN;NITROFUNA > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 240.17292 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(=O)NNc1ccccc1 > 114-83-0 > VITIC > 1 > ACPHENHYD > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 150.1778 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Nc1cccc2nc3ccccc3nc12 > 2876-22-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 195.21996 > CV3 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.3008 2.9982 0.0000 C 0 0 2.6014 3.7471 0.0000 O 0 0 2.6040 5.2479 0.0000 C 0 0 1.5657 5.8494 0.0000 O 0 0 3.9046 5.9969 0.0000 C 0 0 4.9430 5.3954 0.0000 C 0 0 3.9068 7.1969 0.0000 O 0 0 0.0036 3.7531 0.0000 C 0 0 -0.0113 5.3077 0.0000 C 0 0 -1.3354 6.0246 0.0000 C 0 0 -0.5925 4.9601 0.0000 C 0 0 -2.0938 4.0419 0.0000 C 0 0 -1.3025 3.0023 0.0000 N 0 0 -2.6022 3.7194 0.0000 C 0 0 -2.6192 5.2793 0.0000 C 0 0 -3.9296 6.0194 0.0000 C 0 0 -4.9637 5.4105 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 11 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 23 24 1 0 24 25 1 0 25 20 1 0 25 26 1 0 26 27 2 0 10 28 1 0 28 6 1 0 28 29 2 0 29 3 1 0 M END > COc1ccc2nccc(C(OC(=O)C(C)O)C3CC4CCN3CC4C=C)c2c1 > 749-49-5 > CCRIS > 0 > . > SIDEROPOULOS,AS AND SPECHT,SM, EVALUATION OF MICROBIAL TESTING METHODSFOR THE MUTAGENICITY OF QUINOLINE AND ITS DERIVATIVES, CURR. MICROBIOL. 11(2):59-65, 1984 > 0 > 0 > 0 > 0 > 396.47941 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.6375 0.8603 0.0000 C 0 0 3.5307 0.0589 0.0000 O 0 0 2.9474 2.3287 0.0000 O 0 0 4.0879 2.7019 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 3 1 0 12 13 1 0 M END > CCC1=C(C(=O)OC)C(=O)OC1C > 142438-64-0 > CCRIS > 1 > . > KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992 > 0 > 0 > 0 > 0 > 184.18918 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1cccc2ncccc12 > 635-27-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 163.60364 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 M END > CC(O)CN(CC(=O)C)N=O > NOCAS_M230 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 160.17107 > CV3 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 -3.5796 7.2269 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -3.3352 3.1743 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6157 -2.9363 0.0000 O 0 0 3.7623 -4.4224 0.0000 C 0 0 4.9792 -5.3062 0.0000 C 0 0 4.7978 -6.8151 0.0000 O 0 0 3.4258 -7.4089 0.0000 P 0 0 2.3145 -7.8617 0.0000 O 0 0 4.4074 -8.0991 0.0000 O 0 0 2.2016 -6.5083 0.0000 O 0 0 2.3902 -5.0162 0.0000 C 0 0 1.4071 -3.8922 0.0000 C 0 0 -0.0863 -4.0121 0.0000 O 0 0 -0.9391 -2.7771 0.0000 C 0 0 -0.4245 -1.6930 0.0000 O 0 0 -2.4351 -2.8972 0.0000 C 0 0 -3.2879 -1.6622 0.0000 C 0 0 -4.4841 -1.7582 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 21 24 1 0 24 25 1 0 25 18 1 0 25 26 1 0 26 16 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 M END > CCCC(=O)Nc1ncnc2c1ncn2C3OC4COP(=O)(O)OC4C3OC(=O)CCC > 362-74-3 > CCRIS > 0 > . > SHIMADA,H AND EBINE,Y, MUTAGENICITY STUDIES WITH N6,O2'-DIBUTYRYLCYCLIC ADENOSINE 3',5'-MONOPHOSPHATE (DBCAMP), MUTAT. RES. 192(1):1-6,1987 > 0 > 0 > 0 > 0 > 469.38562 > CV1 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -3.4019 -2.4912 0.0000 O 0 0 -3.4019 -1.2912 0.0000 C 0 0 -2.0858 -0.5463 0.0000 C 0 0 -0.7449 -1.3657 0.0000 C 0 0 0.4966 -0.6704 0.0000 C 0 0 0.4966 1.0181 0.0000 C 0 0 -0.7946 1.6637 0.0000 C 0 0 -0.7946 3.1536 0.0000 C 0 0 -2.0858 3.8985 0.0000 C 0 0 -3.4019 3.1536 0.0000 C 0 0 -4.7180 3.8985 0.0000 C 0 0 -6.0092 3.1536 0.0000 C 0 0 -6.0092 1.6637 0.0000 C 0 0 -7.3004 0.9188 0.0000 C 0 0 -7.3004 -0.5463 0.0000 C 0 0 -6.0092 -1.2912 0.0000 C 0 0 -4.7180 -0.5463 0.0000 C 0 0 -4.7180 0.9188 0.0000 C 0 0 -3.4019 1.6637 0.0000 C 0 0 -2.0858 0.9188 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 2 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 10 1 0 19 20 2 0 20 3 1 0 20 7 1 0 M END > O=C1c2cccc3ccc4ccc5cccc1c5c4c23 > 3074-00-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 254.28209 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Cc1cccc(N)c1 > 108-44-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 107.15306 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.5025 -0.7576 0.0000 N 0 0 -7.5426 -1.3561 0.0000 O 0 0 -5.4643 -1.3594 0.0000 O 0 0 -9.0998 3.7409 0.0000 N 0 0 -10.1382 3.1394 0.0000 O 0 0 -9.1020 4.9409 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 19 25 1 0 25 26 2 0 25 27 1 0 M END > OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2N(=O)O)N(=O)O > 60129-67-1 > CCRIS > 1 > . > ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994 > 0 > 1 > 0 > 0 > 379.36784 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 3 1 0 9 10 2 0 M END > O=NN1CCC(=O)NC1=O > 16813-36-8 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 143.1008 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 0.7811 3.2311 0.0000 O 0 0 0.0806 2.2568 0.0000 C 0 0 -1.5429 2.2568 0.0000 C 0 0 -2.5561 3.3736 0.0000 C 0 0 -4.0529 3.0512 0.0000 C 0 0 -4.4905 1.5889 0.0000 C 0 0 -3.5003 0.4951 0.0000 C 0 0 -2.0034 0.8175 0.0000 C 0 0 -0.7254 0.0461 0.0000 C 0 0 0.5757 0.7830 0.0000 C 0 0 1.8538 0.0461 0.0000 C 0 0 1.8538 -1.4047 0.0000 C 0 0 0.5757 -2.1416 0.0000 C 0 0 0.5757 -3.6269 0.0000 C 0 0 -0.7254 -4.3638 0.0000 C 0 0 -2.0034 -3.6269 0.0000 C 0 0 -3.2930 -4.3638 0.0000 C 0 0 -4.6171 -3.6269 0.0000 C 0 0 -4.6171 -2.1416 0.0000 C 0 0 -3.2930 -1.4047 0.0000 C 0 0 -2.0034 -2.1416 0.0000 C 0 0 -0.7254 -1.4047 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > O=C1c2ccccc2c3c1ccc4ccc5ccccc5c34 > 86853-93-2 > CCRIS > 0 > . > MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996 > 0 > 1 > 0 > 1 > 280.31938 > CV4 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 1.5608 -0.6002 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 F 0 0 2.8608 1.3502 0.0000 F 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 F 0 0 6.2391 -0.6002 0.0000 F 0 0 6.2394 0.5997 0.0000 I 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > FC(F)(F)C(F)(F)C(F)(F)C(F)(F)I > 423-39-2 > CCRIS > 0 > . > DODD,DE HOFFMAN,GM AND HARDY,CJ, PERFLUORO-N-BUTYL IODIDE: ACUTETOXICITY, SUBCHRONIC TOXICITY AND GENOTOXICITY EVALUATIONS, INT. J. TOXICOL.23(4):249-258, 2004 > 0 > 0 > 0 > 0 > 345.93289 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 5 11 1 0 11 12 2 0 M END > CCCCN(CCC(C)O)N=O > 40911-07-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 174.24072 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Cc1ccc2cc3ccccc3cc2c1 > 613-12-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 192.25578 > CV3 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 1.3877 -3.5218 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 O 0 0 6.0699 -6.0824 0.0000 C 0 0 7.1600 -6.9949 0.0000 C 0 0 5.7352 -7.4641 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -0.9844 6.0133 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 0.0671 8.1071 0.0000 O 0 0 -2.2702 8.2708 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -4.6093 8.1345 0.0000 O 0 0 -3.5824 6.0284 0.0000 C 0 0 -4.6251 5.4346 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.4258 -1.9400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 17 1 0 24 25 2 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 10 1 0 29 13 1 0 29 30 1 0 M END > CC(C=CC(O)C1CC1)C2CCC3C(=CC=C4CC(O)CC(O)C4=C)CCCC23C > 112965-21-6 > CCRIS > 0 > . > KITAGAKI,T, OGUMA,Y, YOKOTA,F, ONO,M, SHIRAKAWA,K, NAGATA,M ANDKONISHI,R, A MUTAGENICITY STUDY OF CALCIPOTRIOL (MC903),J. TOXICOL. SCI.21(SUPPL. 2):465-474, 1996 > 1 > 0 > 0 > 0 > TRAIN > 412.60469 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > CC(=O)c1cccc(c1)N(=O)O > 121-89-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 167.16196 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 0.2606 0.1503 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 M END > C[Si](Cl)(Cl)C=C > 124-70-9 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y90 > 0 > -1 > 0 > 0 > 141.07124 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 4.0687 -2.9729 0.0000 C 0 0 2.9374 -2.5729 0.0000 C 0 0 2.0255 -3.3529 0.0000 C 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 C 0 0 2.6690 1.2040 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 0.6921 2.2438 0.0000 C 0 0 0.6092 0.0290 0.0000 C 0 0 -0.5908 0.0258 0.0000 O 0 0 1.2910 -1.1314 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 4 1 0 M END > CC(C)C12CC1C(C)C(=O)C2 > 546-80-5 > EPA3 > 0 > THUJONE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 152.23344 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 C 0 0 1.0556 -3.5932 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 2 1 0 17 12 1 0 M END > Cc1c2ccccc2c(CO)c3ccccc13 > 71339-55-4 > CCRIS > 1 > . > SURH,YJ, BLOMQUIST,JC, > 0 > 1 > 0 > 0 > 222.28176 > CV1 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 1 1 0 19 17 1 0 15 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 12 1 0 M END > C1Cc2cc3ccc4cccc5ccc(c2C6OC16)c3c45 > 36504-68-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 270.32455 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cc1cccc2cc3ccccc3cc12 > 610-48-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 192.25578 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 M END > ON(=O)c1ccccc1CBr > 3958-60-9 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 218.04792 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 6.2387 -0.9161 0.0000 O 0 0 5.1972 -1.5121 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 3.9040 0.4424 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9313 -4.3591 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 3 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > OCC(O)C(N=N#N)c1ccccc1 > 116911-14-9 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 193.20253 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCOCC > 60-29-7 > VITIC > 0 > DIETHYLET > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 74.1216 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.9336 -3.1588 0.0000 O 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 8 19 2 0 19 4 1 0 M END > ON(=O)c1cccc(C=CC(=O)c2ccccc2)c1 > 614-48-2 > CCRIS > 0 > . > MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987 > 0 > 1 > 0 > 0 > 255.26862 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -0.9991 -2.7132 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.1200 4.3600 0.0000 C 0 0 5.5886 4.6654 0.0000 C 0 0 6.5873 3.5462 0.0000 C 0 0 6.1174 2.1217 0.0000 C 0 0 4.6488 1.8163 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -3.3560 -1.3452 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 3 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 2 1 0 17 18 1 0 M END > NC1=C2N=CN(Cc3ccccc3)C2=NC=N1O > 4261-16-9 > CCRIS > 1 > . > GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993 > 0 > 0 > 0 > 0 > 243.26452 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1ccccc1C(=O)Cl > 933-88-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 154.59358 > CV5 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -0.4754 -4.8857 0.0000 O 0 0 -1.5185 -5.4789 0.0000 S 0 0 -1.5260 -6.6789 0.0000 O 0 0 -0.4832 -6.0855 0.0000 O 0 0 -2.8131 -4.7196 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 24 1 0 24 13 1 0 24 25 2 0 25 16 1 0 25 20 1 0 M END > OS(=O)(=O)Oc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 64811-02-5 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > 1 > 0 > 0 > 348.37187 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.2308 3.6061 0.0000 C 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 N 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 9 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 M END > CCOc1ccc2nc3cc(N)ccc3c(N)c2c1 > NOCAS_M10 > EPA1 > 1 > ETHACRIDI;ETHACRILA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 253.29909 > CV2 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CCCON(OC(=O)C)C(=O)c1ccccc1 > 244775-76-6 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 237.25179 > CV3 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -2.7047 -2.7623 0.0000 O 0 0 -1.8600 -1.9100 0.0000 C 0 0 -1.3100 -0.5100 0.0000 C 0 0 -2.4898 -0.2907 0.0000 Cl 0 0 -1.3100 1.0700 0.0000 C 0 0 -2.3150 1.7257 0.0000 Cl 0 0 0.3600 1.0700 0.0000 C 0 0 0.2714 2.2667 0.0000 Cl 0 0 1.7200 1.7600 0.0000 C 0 0 1.5868 2.9526 0.0000 Cl 0 0 2.8456 1.3442 0.0000 Cl 0 0 1.2100 0.3100 0.0000 C 0 0 2.3955 0.1240 0.0000 Cl 0 0 1.2100 -1.3100 0.0000 C 0 0 1.8608 -2.3182 0.0000 Cl 0 0 -0.4300 -1.3200 0.0000 C 0 0 -0.5903 -2.5093 0.0000 Cl 0 0 -0.4400 0.3100 0.0000 C 0 0 -1.6347 0.4222 0.0000 Cl 0 0 0.3500 -0.5100 0.0000 C 0 0 1.5457 -0.4085 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 2 1 0 16 17 1 0 16 18 1 0 18 5 1 0 18 12 1 0 18 19 1 0 14 20 1 0 20 3 1 0 20 7 1 0 20 21 1 0 M END > OC1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl > 1034-41-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 492.65228 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(=O)c1ccccc1 > 98-86-2 > VITIC > 0 > ACETOPHEO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 120.14852 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.5563 2.3639 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.7766 2.9348 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > CC1=CCCc2c1cc(C)c3c2ccc4ccccc34 > 52171-93-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 258.35692 $$$$ SciTegic02060916132D 50 49 0 0 0 0 999 V2000 6.4896 6.4488 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 7.7929 4.5002 0.0000 C 0 0 7.7960 2.9994 0.0000 C 0 0 9.0968 2.2508 0.0000 C 0 0 10.1350 2.8526 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 O 0 0 4.9351 2.8526 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 15.5999 -1.2000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 C 0 0 25.9998 -1.2000 0.0000 C 0 0 27.0392 0.5997 0.0000 N 0 0 10.4030 -1.5008 0.0000 O 0 0 11.7038 -2.2494 0.0000 C 0 0 12.7420 -1.6476 0.0000 O 0 0 11.7069 -3.7502 0.0000 C 0 0 13.0077 -4.4988 0.0000 C 0 0 13.0108 -5.9996 0.0000 C 0 0 14.3116 -6.7482 0.0000 C 0 0 14.3141 -7.9482 0.0000 O 0 0 15.3498 -6.1463 0.0000 O 0 0 14.3077 -3.7488 0.0000 C 0 0 15.3472 -4.3484 0.0000 O 0 0 14.3077 -2.5488 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 20 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 1 0 48 49 2 0 48 50 1 0 M END > CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O > 116355-83-0 > CCRIS > 0 > FUMONISB1 > GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991 > 0 > 0 > 0 > 0 > 721.82996 > CV1 $$$$ SciTegic02060916132D 60 63 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0070 -6.0002 0.0000 C 0 0 1.0324 -5.4005 0.0000 O 0 0 -0.0070 -7.2002 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.6460 -5.3970 0.0000 O 0 0 -2.6109 -7.4996 0.0000 N 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9170 -9.7482 0.0000 C 0 0 -5.2186 -10.4937 0.0000 C 0 0 -6.5150 -9.7392 0.0000 C 0 0 -6.5099 -8.2392 0.0000 C 0 0 -5.2082 -7.4937 0.0000 C 0 0 -7.8189 -10.4824 0.0000 N 0 0 -8.8552 -9.8774 0.0000 O 0 0 -7.8252 -11.6824 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -2.6051 5.9945 0.0000 O 0 0 -3.9026 5.2402 0.0000 C 0 0 -5.2051 5.9858 0.0000 C 0 0 -6.2425 5.3827 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0041 7.5017 0.0000 N 0 0 1.2955 8.2523 0.0000 N 0 0 1.2963 9.7531 0.0000 C 0 0 -0.0049 10.5011 0.0000 C 0 0 -1.0434 9.8998 0.0000 O 0 0 -0.0068 11.7011 0.0000 C 0 0 2.5959 10.5038 0.0000 C 0 0 3.6350 9.9036 0.0000 O 0 0 2.5966 12.0046 0.0000 N 0 0 3.8962 12.7552 0.0000 C 0 0 3.8991 14.2553 0.0000 C 0 0 5.1996 15.0028 0.0000 C 0 0 6.4972 14.2504 0.0000 C 0 0 6.4944 12.7504 0.0000 C 0 0 5.1939 12.0028 0.0000 C 0 0 7.7999 14.9957 0.0000 N 0 0 8.8371 14.3923 0.0000 O 0 0 7.8042 16.1957 0.0000 O 0 0 1.2954 5.2529 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 2.6004 3.0073 0.0000 O 0 0 3.6377 3.6105 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 5 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 1 0 7 31 1 0 31 32 2 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 33 38 2 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 42 43 2 0 42 44 1 0 41 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 52 1 0 52 53 2 0 53 48 1 0 51 54 1 0 54 55 2 0 54 56 1 0 38 57 1 0 57 58 2 0 58 31 1 0 58 59 1 0 59 60 1 0 M END > CCCOc1cc(c(OC)cc1NN=C(C(=O)C)C(=O)Nc2ccc(cc2)N(=O)O)c3cc(OCCC)c(NN=C(C(=O)C)C(=O)Nc4ccc(cc4)N(=O)O)cc3OC > 336629-39-1 > CCRIS > 1 > . > NAKPATHOM,M HINKS,D AND FREEMAN,HS, SYNTHESIS AND EVALUATION OFORGANIC PIGMENTS. 4. NEW MONOARYLIDE AND DIARYLIDE PIGMENTS, DYES PIGM.48(2):93-103, 2001 > 0 > 1 > 0 > 0 > 830.83964 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.6212 1.4476 0.0000 C 0 0 -5.8711 2.7466 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 6 12 1 0 12 13 2 0 13 3 1 0 M END > COc1ccc(CCC2CO2)cc1 > 56438-59-6 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 178.22766 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > ON(=O)c1ccc2C(=O)NSc2c1 > 4337-51-3 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 198.19913 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 2 12 1 0 12 13 2 0 12 14 1 0 M END > NC(Cc1ccc(O)c(O)c1)C(=O)O > 59-92-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 197.18794 > CV5 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 M END > Oc1nsc2ccccc12 > 2634-33-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 151.1857 > CV2 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 O 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 O 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 O 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 4 1 0 14 10 2 0 M END > O=C1Oc2c(C=C1)ccc3occc23 > 523-50-2 > EPA1 > 0 > ANGELICIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 186.16354 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -8.8475 3.1456 0.0000 C 0 0 -7.8096 3.7478 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 12 1 0 19 20 1 0 20 9 1 0 20 21 2 0 M END > COc1ccc(cc1)C2=COc3cc(O)cc(O)c3C2=O > 491-80-5 > EPA1 > 0 > BIOCHANIA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 284.26347 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CC(=O)N(O)c1ccc(Cl)cc1 > 1503-91-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 185.60762 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -4.3812 -1.0207 0.0000 O 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -2.0442 -2.3753 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > OCC(O)C1CO1 > 17177-50-3 > CCRIS > 1 > . > ADLER,ID, KLIESCH,U, NYLUND,L AND PELTONEN,K, IN VITRO AND IN VIVOMUTAGENICITY OF THE BUTADIENE METABOLITES BUTADIENE DIOLEPOXIDE, BUTADIENEMONOEPOXIDE AND DIEPOXYBUTANE, MUTAGENESIS 12(5):339-345, 19 97 > 0 > 1 > 0 > 1 > 104.10451 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Oc1ccc(O)cc1 > 123-31-9 > VITIC > 0 > HYDROQUON > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 110.11064 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 M END > CCN=NO > 98114-60-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 74.08184 > CV2 $$$$ SciTegic02060916132D 34 36 0 0 0 0 999 V2000 12.7313 -1.0286 0.0000 C 0 0 11.5316 -1.0586 0.0000 N 0 0 10.8131 -2.3763 0.0000 C 0 0 11.4386 -3.4004 0.0000 O 0 0 9.3128 -2.4138 0.0000 C 0 0 8.5943 -3.7315 0.0000 C 0 0 9.2198 -4.7556 0.0000 N 0 0 7.0939 -3.7691 0.0000 C 0 0 6.4685 -2.7450 0.0000 O 0 0 6.3755 -5.0867 0.0000 N 0 0 4.8751 -5.1243 0.0000 C 0 0 4.0953 -3.8419 0.0000 C 0 0 2.8956 -3.8695 0.0000 O 0 0 4.8152 -2.5250 0.0000 N 0 0 4.0387 -1.2480 0.0000 C 0 0 4.4028 0.2427 0.0000 C 0 0 5.1654 1.5080 0.0000 S 0 0 4.1948 2.6347 0.0000 C 0 0 3.3050 3.4400 0.0000 C 0 0 5.3472 2.9693 0.0000 C 0 0 2.8254 2.0454 0.0000 C 0 0 2.9467 0.5893 0.0000 N 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 1.5357 2.8086 0.0000 C 0 0 0.4897 2.2203 0.0000 O 0 0 1.5488 4.0085 0.0000 O 0 0 4.1551 -6.4412 0.0000 C 0 0 2.6556 -6.4804 0.0000 C 0 0 1.9398 -7.7985 0.0000 C 0 0 2.7234 -9.0776 0.0000 C 0 0 2.1507 -10.1321 0.0000 O 0 0 4.2229 -9.0384 0.0000 C 0 0 4.9388 -7.7203 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 23 15 1 0 23 24 2 0 21 25 1 0 25 26 2 0 25 27 1 0 11 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 28 1 0 M END > CNC(=O)CC(N)C(=O)NC(C(=O)NC1C2SC(C)(C)C(N2C1=O)C(=O)O)c3ccc(O)cc3 > 63358-49-6 > CCRIS > 0 > . > ONO,T, NITO,S, AOI,Y AND HIGAKI,K, MUTAGENCITY STUDIES OFASPOXICILLIN, OYO YAKURI 30(2):249-255, 1985 > 0 > 0 > 0 > 0 > 493.53337 > CV5 $$$$ SciTegic02060916132D 10 13 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.5926 0.0000 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 4 1 0 10 8 1 0 M END > O1C2C1C3N=NC2C4OC34 > 55022-75-8 > CCRIS > 0 > . > STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE A ND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996 > 0 > 0 > 0 > 1 > 138.12403 > CV5 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 O 0 0 3.9040 0.4424 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CC(=O)ON(C(=O)C)c1ccc(cc1)c2ccccc2 > 26541-56-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 269.2952 > TRAIN $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 -3.2716 2.7526 0.0000 C 0 0 -3.2550 4.2431 0.0000 C 0 0 -2.2088 4.8308 0.0000 O 0 0 -4.5456 5.0091 0.0000 C 0 0 -4.5310 6.5090 0.0000 C 0 0 -5.8226 7.2717 0.0000 C 0 0 -7.1289 6.5345 0.0000 C 0 0 -7.1437 5.0346 0.0000 C 0 0 -5.8520 4.2719 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > Fc1ccc(cc1)C2OC2C(=O)c3ccccc3 > 27729-98-2 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 1 > 242.24504 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CC(=O)Nc1ccccc1 > 103-84-4 > VITIC > 0 > ACETANILI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 135.16316 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 5.2030 -1.5008 0.0000 C 0 0 6.5039 -2.2494 0.0000 C 0 0 6.5063 -3.4494 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > CCCCN(CCO)CCCC > 102-81-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 173.29572 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 5 1 0 10 11 1 0 11 2 2 0 M END > Cc1ccc2nsc(N)c2c1 > 99523-86-1 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 164.22752 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.1466 3.2508 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2ccc3ncccc3c12 > 102408-25-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 198.2239 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -7.5474 -3.6002 0.0000 O 0 0 -6.5067 -1.5010 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 12 13 1 0 13 2 1 0 13 14 2 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 M END > OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)cc3 > 520-18-3 > EPA1 > 1 > KAEMPFERO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 286.2363 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8953 2.9965 0.0000 C 0 0 5.2120 3.7416 0.0000 C 0 0 6.5064 2.9895 0.0000 C 0 0 7.8049 3.7347 0.0000 C 0 0 9.0993 2.9826 0.0000 C 0 0 9.0953 1.4853 0.0000 C 0 0 7.7968 0.7401 0.0000 C 0 0 6.5024 1.4922 0.0000 C 0 0 5.2040 0.7471 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 2 1 0 12 6 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 13 1 0 M END > Oc1cccc2OC(=O)C(=Cc12)C3CCc4ccccc4C3 > NOCAS_M401 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 292.32853 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -0.3098 -3.5289 0.0000 C 0 0 0.7255 -2.9221 0.0000 O 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.6440 1.4374 0.0000 O 0 0 3.3044 1.5915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 3 1 0 16 12 2 0 M END > COc1c2C=CC(=O)Oc2cc3occc13 > 484-20-8 > VITIC > 1 > BERGAPTEN;PSOBERAN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 0 > 216.18952 > TRAIN $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Oc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 > 13345-26-1 > GENETOX > 1 > . > CANCER RES 36:3350-3357,1976 > 0 > 1 > 0 > 1 > 268.30867 > CV4 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -5.1977 2.9828 0.0000 S 0 0 -5.1903 1.4820 0.0000 C 0 0 -6.2262 0.8763 0.0000 C 0 0 -4.1480 0.8874 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 14 19 2 0 19 9 1 0 7 20 2 0 20 21 1 0 21 22 2 0 22 5 1 0 22 23 1 0 M END > CC(C)Sc1cc(Cc2ccc(N)c(SC(C)C)c2)ccc1N > 66452-61-7 > CCRIS > 1 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 1 > 346.55314 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Br 0 0 1.3000 1.9500 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > BrC(Br)Br > 75-25-2 > VITIC > 1 > BROMOFORM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 252.73064 > TRAIN $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 M END > OC(=O)c1ccccc1O > 54-21-7 > EPA1 > 0 > SALICYNH4;ANACARDAT;SALICYLBI;BISUBSALI;SALICATCH;CHOLMGSAL;HISTAMSAL;IMIDAZSAL;SALICYLMG;SALICYLHG;METHENSAL;METRSALNA;NIKSALIN;PICOLAMIN;SALCOLEX;SALICYALU;SALICYLCA;SALICATCU;SALICDIET;SALICYLLI;SA LICYMDO;SALICYMOR;SALICYLOL;SALICYLSR;SALICATNA;TISALICYL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 138.12074 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 M END > CNC(=O)N(C)N=O > 13256-32-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 117.10658 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -3.8986 1.8122 0.0000 O 0 0 -3.8915 3.0121 0.0000 C 0 0 -4.9273 3.6180 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.5812 5.2552 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -4.9193 5.4159 0.0000 O 0 0 -3.8717 7.5123 0.0000 C 0 0 -5.1663 8.2701 0.0000 C 0 0 -5.1574 9.7701 0.0000 C 0 0 -3.8539 10.5124 0.0000 C 0 0 -3.8468 11.7123 0.0000 Cl 0 0 -2.5594 9.7547 0.0000 C 0 0 -2.5682 8.2547 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 6 1 0 16 11 1 0 4 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 M END > OC(=O)C(Cc1cc(O)nc2ccccc12)NC(=O)c3ccc(Cl)cc3 > 90098-04-7 > CCRIS > 0 > REBAMIPID > KANEKO,E, SHIBAHARA,T, KATO,K, AWOGI,T, ITOH,T, FUKAZAWA,Y ANDTSUSHIMOTO,G, IN VITRO MUTAGENICITY TESTS OF THE ANTIULCER AGENT(+/-)-2-(4-CHLOROBENZOYLAMINO)- 3-[2(1H)-QUINOLINON-4-YL]PROPIONIC ACID(OP C-12759), IYAKUHIN KENKYU 20(2): 492-8,1989 > 0 > 0 > 0 > 0 > 370.78639 > CV1 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 C 0 0 -3.1255 -2.0835 0.0000 S 0 0 -4.0102 -3.2959 0.0000 C 0 0 -5.5026 -3.1369 0.0000 C 0 0 -6.3873 -4.3492 0.0000 N 0 0 -7.8796 -4.1902 0.0000 C 0 0 -8.7643 -5.4026 0.0000 N 0 0 -10.2567 -5.2435 0.0000 C 0 0 -11.1414 -6.4559 0.0000 C 0 0 -11.8487 -7.4253 0.0000 C 0 0 -8.4905 -2.8193 0.0000 N 0 0 -9.9831 -2.6619 0.0000 C 0 0 -11.1764 -2.5361 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 3 0 12 17 1 0 17 18 1 0 18 19 3 0 M END > Cc1[nH]cnc1CSCCN=C(NCC#C)NC#N > 71807-56-2 > CCRIS > 0 > . > ISHIDA,F, KONDO,H, FUKUSHIMA,M AND KAMEI,T,MUTAGENIC EVALUATION OFETINTIDINE (BL-5641), A NOVEL HISTAMINE H2-RECEPTOR ANTAGONIST, USING REVERSEMUTATION TESTS IN BACTERIA AND FORWARD MUTATION TESTS IN V79 CHINESE HAMSTERCELLS, MUTAT. RES. 188(4):301-306, 1987 > 0 > 0 > 0 > 0 > 276.36064 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -5.9385 0.7818 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.9004 0.1801 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -7.2420 -1.1658 0.0000 C 0 0 -8.5406 -0.4135 0.0000 O 0 0 -9.8420 -1.1611 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -12.5616 -0.4493 0.0000 C 0 0 -11.8069 0.8470 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 M END > CC(C)(COCC1CO1)COCC2CO2 > NOCAS_M152 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 216.2741 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > N=C(Nc1ccccc1)Nc2ccccc2 > 102-06-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 211.26242 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > CCOC(=O)CC(C)O > 5405-41-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 132.15768 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 -7.5269 5.8600 0.0000 C 0 0 -6.4889 5.2579 0.0000 C 0 0 -6.4910 3.7571 0.0000 C 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0058 3.0010 0.0000 N 0 0 -1.2905 3.7573 0.0000 C 0 0 -1.2846 5.2581 0.0000 C 0 0 -2.5809 6.0145 0.0000 C 0 0 -2.5750 7.5153 0.0000 N 0 0 -1.2736 8.2628 0.0000 C 0 0 -1.2702 9.4628 0.0000 C 0 0 -3.8713 8.2716 0.0000 C 0 0 -3.8655 9.7724 0.0000 C 0 0 -4.9019 10.3772 0.0000 Cl 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 11 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 18 29 1 0 29 9 1 0 29 30 2 0 30 6 1 0 M END > CCCCOc1ccc2nc3cc(Cl)ccc3c(NCCCN(CC)CCCl)c2n1 > 38915-40-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 449.41649 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -3.3690 -3.0196 0.0000 C 0 0 -3.4000 -1.8200 0.0000 C 0 0 -3.4000 -0.2600 0.0000 C 0 0 -2.0400 0.5100 0.0000 C 0 0 -2.0362 1.7100 0.0000 O 0 0 -0.7000 -0.2600 0.0000 C 0 0 -0.6986 0.9400 0.0000 C 0 0 -0.7000 -1.8200 0.0000 C 0 0 0.6300 -2.6000 0.0000 C 0 0 1.9800 -1.8200 0.0000 C 0 0 1.9800 -0.2600 0.0000 C 0 0 3.3300 0.5000 0.0000 C 0 0 4.4940 0.2082 0.0000 C 0 0 3.3300 2.0600 0.0000 C 0 0 1.9800 2.8400 0.0000 C 0 0 0.6300 2.0600 0.0000 C 0 0 0.6300 0.5000 0.0000 C 0 0 1.5900 1.5100 0.0000 O 0 0 2.6900 1.5300 0.0000 C 0 0 3.2635 2.5841 0.0000 O 0 0 -2.0400 -2.6000 0.0000 C 0 0 -4.6648 -1.0504 0.0000 C 0 0 -4.6670 0.1496 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 6 1 0 17 11 1 0 17 18 1 0 18 19 1 0 19 12 1 0 19 20 2 0 8 21 1 0 21 2 1 0 2 22 1 0 22 23 2 0 M END > CC1(CC(O)C2(C)C(CCC3C4(C)CCCC23OC4=O)C1)C=C > 135626-95-8 > CCRIS > 0 > . > HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENON OLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992 > 0 > 0 > 0 > 0 > 318.4504 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.6738 1.0851 0.0000 O 0 0 4.7008 -0.9930 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 3 17 1 0 17 18 2 0 17 19 1 0 M END > Cn1c(nc2ncc(cc12)c3ccccc3)N(=O)O > 129018-59-3 > CCRIS > 1 > . > WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991 > 0 > 0 > 0 > 0 > 256.25998 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 2 1 0 14 7 2 0 M END > Oc1ccc(O)c2C(=O)C=CC(=O)c12 > 475-38-7 > EPA1 > 1 > NAPHTHAZA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 190.15224 > CV2 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.2926 4.6080 0.0000 C 0 0 3.3178 5.2555 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M END > CC(C)CC(=O)N=C1SN(C(=O)CC(C)C)c2ccc(cc12)N(=O)O > 106532-67-6 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 365.44722 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -0.8799 4.2049 0.0000 C 0 0 -0.6900 3.0200 0.0000 C 0 0 0.7000 2.5000 0.0000 C 0 0 1.2900 1.0500 0.0000 C 0 0 2.9100 1.0500 0.0000 O 0 0 3.4100 0.0000 0.0000 C 0 0 4.5956 -0.1852 0.0000 O 0 0 2.1600 -1.3300 0.0000 C 0 0 3.0727 -2.1091 0.0000 C 0 0 0.6600 -0.1800 0.0000 C 0 0 -0.7800 -0.3900 0.0000 C 0 0 -0.7800 -2.0400 0.0000 O 0 0 0.9600 -2.8800 0.0000 C 0 0 2.1127 -3.2134 0.0000 C 0 0 0.0770 -3.6926 0.0000 O 0 0 -1.8500 0.6400 0.0000 C 0 0 -2.1174 -0.5298 0.0000 C 0 0 -1.8500 2.0900 0.0000 C 0 0 -3.1000 2.5000 0.0000 C 0 0 -3.8500 1.3600 0.0000 C 0 0 -3.1000 0.2300 0.0000 C 0 0 -3.4933 -0.9037 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 13 15 1 0 11 16 1 0 16 17 1 0 16 18 1 0 18 2 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 16 1 0 21 22 2 0 M END > CC1CC2OC(=O)C3(C)C2C(OC3(C)O)C4(C)C1C=CC4=O > 19202-92-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 306.35357 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 O 0 0 6.2364 -0.8963 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 8 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 6 1 0 19 20 2 0 20 3 1 0 M END > COc1ccc2Oc3cc(OC)cc(O)c3C(=O)c2c1 > 13379-35-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 272.25278 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 S 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 M END > ON(=O)c1ccc2c(c1)sc3ccccc23 > 94764-55-3 > CCRIS > 1 > . > WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 231.27036 > CV2 $$$$ SciTegic02060916132D 6 7 0 0 0 0 999 V2000 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 0.0000 2.3668 0.0000 C 0 0 0.1666 3.7662 0.0000 C 0 0 -1.1943 3.1353 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 M END > C1OC1C2CO2 > 298-18-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 86.08923 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 3.7190 -3.5544 0.0000 C 0 0 4.4710 -2.2565 0.0000 O 0 0 3.0500 -2.3001 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 12 1 0 M END > C1OC1c2cc3ccccc3c4ccccc24 > 33424-05-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 220.26588 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 1.2922 -4.9495 0.0000 C 0 0 1.2948 -3.7495 0.0000 C 0 0 2.5957 -3.0011 0.0000 C 0 0 3.6338 -3.6030 0.0000 O 0 0 2.5990 -1.5003 0.0000 N 0 0 3.8990 -0.7504 0.0000 C 0 0 5.2484 -1.3759 0.0000 C 0 0 6.2557 -0.2645 0.0000 C 0 0 5.5100 1.0370 0.0000 C 0 0 4.0418 0.7299 0.0000 C 0 0 2.9261 1.7298 0.0000 N 0 0 3.1720 2.9044 0.0000 C 0 0 1.7858 1.3560 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 11 13 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 14 1 0 M END > CCC(=O)N(C1CCCC1N(C)C)c2ccc(Cl)c(Cl)c2 > 67450-45-7 > CCRIS > 0 > U-48753E > AARON,CS, STANKOWSKI,LF JR, HARBACH,PR, VALENCIA,R, MAYO,JK,MIRSALIS,J, MAZUREK,JH, STEINMETZ,KL, WISER,SK, ZIMMER,DM AND TRZOS,RJ,COMPARATIVE MUTAGENICITY TESTING OF A DRUG CANDIDATE, U-48753E: MECHA NISM OFINDUCTION OF GENE MUTATIONS IN MAMMALIAN CELLS AND QUANTITATION OF POTENTIALHAZARD, MUTAT. RES. 223(2):111-120, 1989 > 0 > 0 > 0 > 0 > 329.26468 > CV5 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 -1.0351 3.6026 0.0000 O 0 0 1.3039 3.7494 0.0000 C 0 0 2.6531 3.1237 0.0000 N 0 0 3.6607 4.2349 0.0000 C 0 0 2.9152 5.5365 0.0000 C 0 0 3.5322 6.9019 0.0000 N 0 0 4.7262 7.0214 0.0000 O 0 0 2.8319 7.8763 0.0000 O 0 0 1.4469 5.2298 0.0000 N 0 0 0.5531 6.0305 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 7 1 0 14 15 1 0 4 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 2 1 0 18 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > Cc1cc(C(O)c2ncc(N(=O)O)n2C)c(O)c(c1)C(C)(C)C > 149396-90-7 > CCRIS > 0 > . > DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AM ES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993 > 0 > 0 > 0 > 0 > 321.37151 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 3 1 0 M END > COc1cc(O)c2C(=O)c3cc(O)ccc3Oc2c1 > 437-50-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 258.2262 > CV1 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 22.0998 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > CCCCCCCCC=CCCCCCCCC(=O)O > 112-80-1 > EPA1 > 0 > CUOLEATE;ELAIDATE;MONOETINO;MONTAN103 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 282.46136 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 S 0 0 3.9000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 S 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 S 0 0 12.9999 0.0000 0.0000 N 0 0 14.0393 0.5997 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 M END > CN(C)C(=S)SNCCNSC(=S)N(C)C > 34041-03-7 > CCRIS > 1 > . > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 1 > 0 > 0 > 298.51532 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 -3.3329 -4.6348 0.0000 C 0 0 -3.3347 -3.4349 0.0000 C 0 0 -2.0366 -2.6817 0.0000 O 0 0 -2.0388 -1.1808 0.0000 C 0 0 -3.0792 -0.5827 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 2.0388 -1.1808 0.0000 C 0 0 2.0366 -2.6816 0.0000 C 0 0 3.0745 -3.2838 0.0000 C 0 0 0.9963 -3.2797 0.0000 C 0 0 0.0000 0.8660 0.0000 C 0 0 1.0321 1.4782 0.0000 C 0 0 -1.0319 1.4785 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 7 12 1 0 12 6 1 0 12 13 1 0 12 14 1 0 M END > CCOC(=O)C1C(C=C(C)C)C1(C)C > 97-41-6 > CCRIS > 0 > . > SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985 > 0 > 0 > 0 > 0 > 196.28599 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 N 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 3.8574 -1.6113 0.0000 N 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 O 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 8 18 1 0 18 19 1 0 19 5 1 0 19 20 2 0 20 2 1 0 M END > Nc1ccc2N=C3C(=CC(=N)c4ccccc34)Oc2c1 > 41830-80-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 261.27804 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 5.3352 -8.5201 0.0000 C 0 0 4.6332 -7.5468 0.0000 N 0 0 3.1332 -7.5416 0.0000 C 0 0 2.6747 -6.1134 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 N 0 0 5.1017 -6.1218 0.0000 C 0 0 6.5256 -5.6559 0.0000 C 0 0 7.6437 -6.6570 0.0000 N 0 0 8.7842 -6.2837 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 5 18 1 0 18 2 1 0 18 19 1 0 19 20 2 3 20 21 1 0 M END > CN1C=CN(CCCN2=CC=C(C=C2)C(=O)N)C1C=NO > 129129-64-2 > CCRIS > 0 > . > ORNER,G, SEEWALD,JB, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF1-[1-(2-HYDROXYIMINOMETHYL-3-METHYL)IMIDAZOLO]-3-[1-(4-CARBOMOYLPYRIDINIUM)]-PROPANE DICHLORIDE HYDRATE IN THE AMES SALMONELLA/MAMMA LIAN MICROSOMEMUTAGENICITY TEST, LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-383:TOXICOLOGYSER-239, JULY 1989 > 0 > 0 > 0 > 0 > 291.34884 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Nc1ccc2C(=O)NSc2c1 > 148193-37-7 > CCRIS > 0 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 166.20033 > CV1 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.9336 -3.1588 0.0000 O 0 0 -3.8912 -5.2578 0.0000 N 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1872 -7.5117 0.0000 C 0 0 -6.4854 -8.2648 0.0000 C 0 0 -6.4855 -9.7649 0.0000 C 0 0 -7.7845 -10.5149 0.0000 C 0 0 -9.0836 -9.7649 0.0000 C 0 0 -10.3818 -10.5181 0.0000 O 0 0 -10.3800 -11.7181 0.0000 C 0 0 -9.0836 -8.2649 0.0000 C 0 0 -10.3818 -7.5119 0.0000 O 0 0 -10.3802 -6.3119 0.0000 C 0 0 -7.7846 -7.5149 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 23 26 2 0 26 17 1 0 9 27 2 0 27 5 1 0 M END > CNC(=O)c1cccc(NCC(=O)NCCc2ccc(OC)c(OC)c2)c1 > 104775-36-2 > EPA1 > 0 > DQ-2511 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 371.4302 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 3 0 M END > OCC#N > 107-16-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 57.05132 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 N 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc(Oc2ccc(N)c(N)c2)cc1 > 6264-66-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 215.25112 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 M END > OC(=O)C1CSCN1 > 34592-47-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 133.16887 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Cc1cnc2ccccc2n1 > 7251-61-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 144.17322 > CV1 $$$$ SciTegic02060916132D 60 68 0 0 0 0 999 V2000 2.1498 5.2776 0.0000 C 0 0 1.1708 4.5838 0.0000 C 0 0 -0.2000 5.2900 0.0000 C 0 0 -0.1490 6.4889 0.0000 O 0 0 -0.2000 4.0900 0.0000 C 0 0 -1.2300 3.5100 0.0000 C 0 0 -2.2500 4.0900 0.0000 C 0 0 -2.2500 5.2900 0.0000 N 0 0 -3.9200 5.5000 0.0000 C 0 0 -5.4100 4.7800 0.0000 C 0 0 -5.7000 3.1300 0.0000 C 0 0 -4.9700 1.7900 0.0000 C 0 0 -6.0100 0.6800 0.0000 N 0 0 -7.4000 1.3200 0.0000 C 0 0 -8.8100 0.7400 0.0000 C 0 0 -10.0200 1.6700 0.0000 C 0 0 -9.8300 3.1800 0.0000 C 0 0 -8.4200 3.7700 0.0000 C 0 0 -7.2000 2.8400 0.0000 C 0 0 -3.3800 1.2800 0.0000 C 0 0 -1.8700 1.9700 0.0000 C 0 0 -1.9634 0.4509 0.0000 C 0 0 -1.9026 -0.7476 0.0000 O 0 0 -0.7030 1.2657 0.0000 O 0 0 0.3654 0.7195 0.0000 C 0 0 -4.5601 0.3186 0.0000 C 0 0 -4.3108 -1.1336 0.0000 C 0 0 -5.4964 -2.0751 0.0000 C 0 0 -6.8012 -1.5507 0.0000 C 0 0 -7.0780 -0.0736 0.0000 C 0 0 -5.9408 0.8555 0.0000 C 0 0 -6.1822 2.3369 0.0000 O 0 0 -7.1171 2.6917 0.0000 C 0 0 -7.8037 -2.6688 0.0000 N 0 0 -9.2980 -2.5650 0.0000 C 0 0 -9.9690 -3.5598 0.0000 O 0 0 -7.0074 -3.8917 0.0000 C 0 0 -7.4018 -5.3006 0.0000 C 0 0 -8.2102 -4.4138 0.0000 O 0 0 -6.3598 -6.4088 0.0000 C 0 0 -6.7665 -7.8532 0.0000 O 0 0 -8.2207 -8.2245 0.0000 C 0 0 -8.5457 -9.3796 0.0000 O 0 0 -8.9192 -7.5088 0.0000 C 0 0 -4.9399 -6.0434 0.0000 C 0 0 -5.3441 -7.4884 0.0000 C 0 0 -4.6454 -8.2038 0.0000 C 0 0 -3.9347 -7.0751 0.0000 C 0 0 -2.4826 -6.7014 0.0000 C 0 0 -1.9988 -4.7706 0.0000 C 0 0 -3.2289 -3.9345 0.0000 N 0 0 -3.4126 -2.4851 0.0000 C 0 0 -4.8773 -2.2083 0.0000 C 0 0 -5.5714 -3.5223 0.0000 C 0 0 -4.5376 -4.5981 0.0000 C 0 0 -7.7783 -6.7317 0.0000 C 0 0 -8.7495 -6.9701 0.0000 O 0 0 -6.7400 -7.8154 0.0000 O 0 0 -7.0746 -8.9678 0.0000 C 0 0 -1.2300 5.8900 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 11 1 0 19 14 1 0 12 20 1 0 20 21 1 0 21 6 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 20 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 32 33 1 0 29 34 1 0 34 35 1 0 35 36 2 0 34 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 40 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 2 3 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 28 1 0 54 37 1 0 54 55 1 0 55 45 1 0 55 51 1 0 38 56 1 0 56 57 2 0 56 58 1 0 58 59 1 0 8 60 1 0 60 3 1 0 M END > CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)C7C(O)(C(OC(=O)C)C8(CC)C=CCN9CCC67C89)C(=O)OC)C1 > 2068-78-2 > CCRIS > 0 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 824.95764 > CV1 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 0.0024 -3.9168 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 9 1 0 18 19 2 0 19 20 1 0 20 5 1 0 20 21 2 0 21 2 1 0 M END > Cc1ccc2c(CO)c3ccc4ccccc4c3nc2c1 > 160543-06-6 > CCRIS > 0 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 273.3285 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 7.5333 3.5932 0.0000 O 0 0 6.4907 1.4949 0.0000 C 0 0 7.5290 0.8932 0.0000 O 0 0 5.1905 0.7469 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 7 1 0 13 14 2 0 14 3 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 22 15 1 0 10 23 1 0 M END > COc1cc(O)c2C(=O)C(=C(Oc2c1)c3ccc(O)c(O)c3)O > 90-19-7 > EPA1 > 1 > RHAMNETIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 316.26227 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -4.7363 -2.2850 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 1.2300 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 4.7363 -2.2850 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 6 1 0 16 17 1 0 17 4 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 M END > Cc1cc2[nH]c3cc(C)c4ccccc4c3c2c5ccccc15 > 88193-04-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 295.37707 > CV1 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -5.6803 -0.5690 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > C=CCCC1CO1 > 10353-53-4 > CCRIS > 1 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 1 > 0 > 1 > 98.143 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -1.7652 3.7335 0.0000 C 0 0 -1.7594 2.5335 0.0000 O 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 5 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 11 1 0 M END > COc1cc2C(=O)CCc2c3ccc4ccccc4c13 > 5836-85-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.30255 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 M END > OCC1CCCO1 > 97-99-4 > CCRIS > 0 > THFA > AESCHBACHER,HU, WOLLEB,U, LOLIGER,J, SPADONE,JC AND LIARDON,R,CONTRIBUTION OF COFFEE AROMA CONSTITUENTS TO THE MUTAGENICITY OF COFFEE, FOODCHEM. TOXICOL. 27(4):227-232, 1989 > 0 > 0 > 0 > 0 > 102.13169 > CV2 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 O 0 0 -9.0947 5.2471 0.0000 C 0 0 -7.7930 5.9927 0.0000 O 0 0 -7.7879 7.4927 0.0000 C 0 0 -6.4840 8.2360 0.0000 C 0 0 -5.4477 7.6309 0.0000 O 0 0 -9.0843 8.2471 0.0000 C 0 0 -9.0802 9.4471 0.0000 O 0 0 -10.3859 7.5016 0.0000 C 0 0 -11.4231 8.1052 0.0000 O 0 0 -10.3911 6.0016 0.0000 C 0 0 -11.4324 5.4052 0.0000 O 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 17 1 0 26 27 1 0 15 28 1 0 28 29 2 0 29 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc(OC3OC(CO)C(O)C(O)C3O)cc2 > 210245-96-8 > CCRIS > 0 > . > BARNI,E BAROLO,C QUAGLIOTTO,P VALLDEPARAS,J AND VISCARDI,G, NOVELAZOBENZENE DERIVATIVES CONTAINING A GLUCOPYRANOSIDE MOIETY. PART I: SYNTHESIS,CHARCTERISATION AND MUTAGENIC PROPERTIES, DYES PIGM. 46(1 ):29-36,2000 > 0 > 1 > 0 > 1 > 403.429 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 3 7 8 1 0 6 9 1 0 M END > CCN(CC)N(=NO)O > 92382-74-6 > CCRIS > 1 > . > DONOVAN,PJ, SMITH,GT, LAWLOR,TE, CIFONE,MA, MURLI,H AND KEEFER,LK,QUANTIFICATION OF DIAZENIUMDIOLATE MUTAGENICITY IN FOUR DIFFERENT IN VITROASSAYS, NITRIC OXIDE 1(2):158-166, 1997 > 0 > 0 > 0 > 0 > 135.16492 > CV4 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 3.5948 1.9390 0.0000 C 0 0 2.9300 0.9400 0.0000 C 0 0 3.5600 -0.3100 0.0000 C 0 0 2.7600 -1.4800 0.0000 C 0 0 1.3300 -1.3800 0.0000 C 0 0 0.1100 -2.4500 0.0000 C 0 0 0.1777 -3.6481 0.0000 O 0 0 -1.2000 -1.5400 0.0000 C 0 0 -3.0100 -1.7400 0.0000 C 0 0 -4.0100 -0.2200 0.0000 C 0 0 -3.1100 1.3300 0.0000 C 0 0 -1.2900 1.2400 0.0000 C 0 0 -0.4900 2.4100 0.0000 C 0 0 0.8900 2.3100 0.0000 C 0 0 1.5100 1.0400 0.0000 C 0 0 0.7200 -0.1100 0.0000 C 0 0 -0.6700 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > Cc1ccc2C(=O)c3cccc4ccc1c2c34 > 98096-09-4 > CCRIS > 1 > . > RICE,JE, MAKOWSKI,GS, HOSTED,TJ,JR AND LAVOIE,EJ, METHYLENE-BRIDGEDBAY REGION CHRYSENE AND PHENANTHRENE DERIVATIVES AND THEIR KETO ANALOGS:MUTAGENICITY IN SALMONELLA TYPHIMURIUM AND TUMOR INITIATING A CTIVITY ON MOUSESKIN, CANCER LETT. 27(2):199-206, 1985 > 0 > 1 > 0 > 0 > 218.24999 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.5517 0.8722 0.0000 C 0 0 -7.5554 1.9869 0.0000 S 0 0 -6.8054 3.2859 0.0000 C 0 0 -5.3382 2.9741 0.0000 C 0 0 -7.4120 4.6559 0.0000 N 0 0 -6.7053 5.6257 0.0000 O 0 0 -8.6052 4.7834 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 10 1 0 13 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 3 1 0 M END > CCc1ccc(NC(=O)c2csc(c2)N(=O)O)cc1 > 146818-20-4 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 278.32685 > CV3 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.8969 0.4545 0.0000 O 0 0 5.2216 0.0237 0.0000 N 0 0 5.2178 1.5245 0.0000 C 0 0 6.2551 2.1278 0.0000 C 0 0 4.1768 2.1215 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 C 0 0 -0.2688 -5.8520 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 4 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 M END > CCOP(=O)(NC(C)C)Oc1ccccc1C(=O)OC(C)C > 31120-85-1 > CCRIS > 1 > . > ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995 > 0 > 0 > 0 > 1 > 329.32852 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -4.5952 0.7430 0.0000 C 0 0 -4.0924 1.8325 0.0000 C 0 0 -4.7849 2.8126 0.0000 O 0 0 -2.5978 1.9688 0.0000 O 0 0 -1.7333 0.7457 0.0000 C 0 0 -0.2419 0.7054 0.0000 C 0 0 0.9876 1.5922 0.0000 O 0 0 2.1968 0.6852 0.0000 C 0 0 3.3415 1.0455 0.0000 O 0 0 1.7333 -0.7256 0.0000 C 0 0 2.6107 -1.9399 0.0000 O 0 0 4.1038 -1.7877 0.0000 C 0 0 4.8067 -2.7603 0.0000 O 0 0 4.5950 -0.6929 0.0000 C 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 O 0 0 -2.1968 -0.7054 0.0000 C 0 0 -3.3360 -1.0828 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 6 1 0 15 16 1 0 16 17 1 0 17 5 1 0 17 18 2 0 M END > CC(=O)OC1C2OC(=O)C(OC(=O)C)C2OC1=O > 642-83-1 > CCRIS > 0 > ACEGLATON > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 258.18159 > CV3 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -0.4127 1.5209 0.0000 C 0 0 -0.5600 0.3300 0.0000 C 0 0 -2.0600 0.7600 0.0000 O 0 0 -2.4800 -0.7000 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5696 -2.4979 0.0000 C 0 0 -2.7589 -2.6576 0.0000 O 0 0 0.2600 -1.9900 0.0000 O 0 0 1.4800 -1.0500 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > CC12OOC1(CO)Oc3ccccc23 > 128753-93-5 > CCRIS > 0 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 194.184 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 2 1 0 8 9 2 0 M END > ClC1=C(Cl)C(=O)NC1=O > 1193-54-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 165.96223 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 1 0 9 10 2 0 10 2 1 0 M END > Oc1ccc(CC=C)cc1 > 501-92-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 134.17509 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 M END > CCOC(=O)C=C > 140-88-5 > VITIC > 0 > DR9700475;DR9800782;EUDRAE30D > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 100.11582 > TRAIN $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > ClCC(Br)CBr > NOCAS_M9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 236.3328 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 5.1959 -3.0115 0.0000 C 0 0 6.2333 -3.6148 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CCN(CC)C(=O)Cc1ccccc1 > 2431-96-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 191.26948 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > NC(=O)c1ccccc1C(=O)N > 88-96-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 164.16132 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > OCCO > 107-21-1 > VITIC > 0 > DR9804550;ETHYLENEG > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 62.06784 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 3.3415 1.0455 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 -0.2419 0.7054 0.0000 N 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.5978 1.9688 0.0000 N 0 0 -3.7928 1.8599 0.0000 O 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 N 0 0 0.2217 -0.7054 0.0000 C 0 0 1.7333 -0.7256 0.0000 S 0 0 -3.6214 -1.1773 0.0000 C 0 0 -4.0345 -2.6141 0.0000 C 0 0 -5.4905 -2.9751 0.0000 C 0 0 -6.5310 -1.8947 0.0000 C 0 0 -6.1157 -0.4534 0.0000 C 0 0 -4.6598 -0.0924 0.0000 C 0 0 -7.9885 -2.2529 0.0000 N 0 0 -8.8197 -1.3874 0.0000 O 0 0 -8.3228 -3.4054 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 2 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > Cc1cn2c(N=O)c(nc2s1)c3ccc(cc3)N(=O)O > 106636-46-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 290.29779 > CV3 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6375 0.8602 0.0000 N 0 0 -2.8853 2.0344 0.0000 O 0 0 -3.5307 0.0588 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6281 -2.2462 0.0000 N 0 0 -1.1385 -3.3418 0.0000 O 0 0 -2.8218 -2.1229 0.0000 O 0 0 2.6375 0.8603 0.0000 N 0 0 2.8853 2.0344 0.0000 O 0 0 3.5307 0.0589 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 4 1 0 11 12 1 0 12 13 2 0 12 14 1 0 5 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=O)c1c(cc(N(=O)O)n1N(=O)O)N(=O)O > 158366-46-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 250.16619 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 M END > Fc1ccc2cccnc2c1F > 145241-76-5 > CCRIS > 1 > . > KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999 > 1 > 1 > 0 > 1 > TRAIN > 165.1395 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 2 2 0 11 5 1 0 M END > Nc1snc2ccc(Cl)cc12 > 51357-79-0 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 184.646 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 4.7851 6.1509 0.0000 O 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 2 1 0 23 6 1 0 M END > Oc1cccc2c3cc4ccccc4cc3c5ccccc5c12 > 113058-39-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 294.34596 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 2 1 0 M END > O=C1NC=NC(=O)N1 > 71-33-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 113.07481 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.9062 -5.2461 0.0000 C 0 0 -4.9444 -4.6443 0.0000 N 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9099 -8.2497 0.0000 C 0 0 -3.9099 -9.7497 0.0000 C 0 0 -2.6109 -10.4997 0.0000 C 0 0 -2.6109 -11.6997 0.0000 Br 0 0 -1.3119 -9.7497 0.0000 C 0 0 -1.3118 -8.2497 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 3 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 M END > ON(=O)c1ccccc1C=CC=C(C#N)c2ccc(Br)cc2 > 125369-84-8 > CCRIS > 1 > . > MASLAT,AO AND AL-ARAB,M, MUTAGENIC ACTIVITY OF THREE PENTADIENENITRILEDERIVATIVES OF SUSPECTED HERBICIDAL ACTION,TOXICOL. ENVIRON. CHEM.30(1-2):95-99, 1991 > 0 > 0 > 0 > 0 > 357.20132 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1cccc(c1)C(=O)O > 99-04-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.14792 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 O 0 0 1.0432 3.5994 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 8 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 M END > COc1cc(OC)c(C=CC)cc1OC > 2883-98-9 > CCRIS > 1 > ASARONEAL > RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988 > 0 > 0 > 0 > 0 > 208.25364 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 2 0 M END > NN1C(=O)c2ccccc2C1=O > 1875-48-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 162.14544 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 M END > Nc1cc2nc3ccccc3nc2cc1N > 655-86-7 > EPA1 > 1 > DR9900399 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 210.2346 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 7 2 0 15 10 1 0 M END > CC(C)CCNc1snc2ccccc12 > 149862-57-7 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 220.33384 > CV4 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -7.7943 2.9999 0.0000 C 0 0 -7.7943 1.4999 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -6.4925 -2.2453 0.0000 O 0 0 -5.1961 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.0490 -2.9705 0.0000 C 0 0 -0.5490 -2.9705 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 7 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 2 0 22 5 1 0 22 18 1 0 M END > Cc1ccc2cc3c4ccccc4C5OC5c3c6CCc1c26 > 3416-21-5 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 284.35113 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(cc1N)C(=O)O > 2458-12-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 151.16255 > CV2 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -6.2101 2.0235 0.0000 C 0 0 -6.2811 0.8256 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 N 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 0.1046 4.3742 0.0000 O 0 0 1.1273 5.0020 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -2.3912 2.8792 0.0000 O 0 0 -2.3900 4.0792 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 6 1 0 22 23 2 0 23 3 1 0 21 24 2 0 24 9 1 0 24 13 1 0 M END > COc1ccc2C(=O)c3nccc4cc(OC)c(OC)c(c2c1)c34 > 15562-42-2 > CCRIS > 0 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 1 > 0 > 0 > 321.32669 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 M END > CCCCN(CC(O)CCO)N=O > 62018-91-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 190.24012 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -3.6453 -8.1003 0.0000 N 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 12 1 0 18 19 1 0 M END > Cc1c(N)cccc1N=N(O)c2cccc(N)c2C > 143922-96-7 > CCRIS > 1 > . > SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUND S, XENOBIOTICA 22(6):633-640, 1992 > 0 > 0 > 0 > 0 > 258.31892 > CV1 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 3.1278 3.3795 0.0000 C 0 0 2.0918 3.9850 0.0000 C 0 0 2.0985 5.1850 0.0000 O 0 0 0.7883 3.2410 0.0000 O 0 0 0.7800 1.7400 0.0000 C 0 0 -0.3600 1.0000 0.0000 C 0 0 0.3336 0.0207 0.0000 C 0 0 -1.3200 0.2600 0.0000 C 0 0 -0.3600 -0.4600 0.0000 C 0 0 -0.8641 -1.8590 0.0000 C 0 0 -2.0446 -2.0744 0.0000 O 0 0 0.7800 -1.2000 0.0000 C 0 0 1.9100 -0.4600 0.0000 C 0 0 3.0600 -1.2000 0.0000 C 0 0 4.2000 -0.4600 0.0000 C 0 0 5.2067 0.1931 0.0000 C 0 0 4.2004 -1.6600 0.0000 C 0 0 4.2000 1.0000 0.0000 C 0 0 1.9100 1.0000 0.0000 C 0 0 2.2530 2.1499 0.0000 O 0 0 0.7883 -2.7010 0.0000 C 0 0 1.8305 -3.2959 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 6 1 0 9 10 1 0 10 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 19 5 1 0 19 13 1 0 19 20 1 0 12 21 1 0 21 22 2 0 M END > CC(=O)OC1C2(C)CC2(C=O)C(=C3CC(C)(C)CC13O)C=O > 114838-69-6 > CCRIS > 1 > . > ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989 > 0 > 0 > 0 > 1 > 306.35357 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 N 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 12 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > c1ccc2c(c1)ccc3cc4c(ccc5ccncc45)cc23 > 24903-48-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 279.33461 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 3 1 0 M END > COc1ccc(N)c(C)c1 > 102-50-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 137.17903 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -1.0226 3.6090 0.0000 O 0 0 0.0120 3.0009 0.0000 N 0 0 1.0556 3.5932 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 13 1 0 M END > ON(=O)C1c2ccccc2C(=O)c3ccccc13 > 6313-44-6 > CCRIS > 0 > . > MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985 > 0 > 0 > 0 > 0 > 241.24204 > CV1 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -7.7942 1.5000 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 7 22 1 0 22 2 1 0 22 23 1 0 M END > OC1C2OC2c3c(cc4ccc5cccc6ccc3c4c56)C1O > 58917-67-2 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 1 > 1 > 0 > 1 > TRAIN > 302.32335 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 M END > Cc1ncc[nH]1 > 693-98-1 > VITIC > 0 > MEIMIDAZ2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 82.10384 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -2.5765 7.5048 0.0000 O 0 0 -1.2731 8.2489 0.0000 C 0 0 0.0208 7.4899 0.0000 N 0 0 1.3250 8.2309 0.0000 C 0 0 1.3354 9.7309 0.0000 C 0 0 2.3787 10.3237 0.0000 Cl 0 0 0.0416 10.4898 0.0000 C 0 0 -1.2626 9.7488 0.0000 C 0 0 -2.2977 10.3560 0.0000 Cl 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 10 20 1 0 20 21 2 0 21 7 1 0 5 22 1 0 22 23 1 0 22 24 2 0 24 2 1 0 M END > Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1 > 76150-91-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 402.05892 > CV4 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 M END > CCCCCN(CCCCC)N=O > 13256-06-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 186.29448 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 4.2708 -0.9766 0.0000 N 0 0 5.4017 -0.5752 0.0000 O 0 0 4.0533 -2.1567 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 11 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1ccc2ccc3c(ccc4ccc1c2c34)N(=O)O > 42397-64-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.27747 > CV4 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 1.3954 -6.4989 0.0000 C 0 0 1.3728 -5.2991 0.0000 C 0 0 2.4007 -4.6799 0.0000 C 0 0 0.0596 -4.5724 0.0000 C 0 0 0.0313 -3.0719 0.0000 C 0 0 1.0592 -2.4527 0.0000 O 0 0 -1.2819 -2.3452 0.0000 O 0 0 -1.3100 -0.8400 0.0000 C 0 0 -0.2500 -0.1600 0.0000 C 0 0 -0.3300 0.9700 0.0000 C 0 0 0.9938 0.2575 0.0000 C 0 0 1.0363 -1.2427 0.0000 O 0 0 2.3563 -1.9569 0.0000 C 0 0 2.3903 -3.1564 0.0000 O 0 0 3.3783 -1.3280 0.0000 C 0 0 -1.3700 1.5200 0.0000 C 0 0 -0.9800 2.6300 0.0000 O 0 0 0.2600 3.3100 0.0000 C 0 0 1.7800 2.7700 0.0000 C 0 0 2.8082 2.1512 0.0000 O 0 0 2.4200 1.3800 0.0000 C 0 0 3.8038 1.9787 0.0000 O 0 0 3.9925 3.4676 0.0000 C 0 0 5.0986 3.9329 0.0000 O 0 0 3.0367 4.1931 0.0000 C 0 0 1.0600 2.0000 0.0000 C 0 0 1.5257 0.8940 0.0000 C 0 0 0.5500 4.7800 0.0000 C 0 0 -0.2500 6.1800 0.0000 C 0 0 1.3000 6.1800 0.0000 O 0 0 -2.4700 0.8800 0.0000 C 0 0 -2.4300 -0.2500 0.0000 C 0 0 -3.4392 -0.8993 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 21 26 1 0 26 10 1 0 26 27 1 0 26 28 1 0 28 18 1 0 28 29 1 0 29 30 1 0 30 28 1 0 16 31 1 0 31 32 2 3 32 8 1 0 32 33 1 0 M END > CC(C)CC(=O)OC1CC2(COC(=O)C)C(OC3C(O)C(OC(=O)C)C2(C)C34CO4)C=C1C > 21259-20-1 > GENETOX > 1 > . > PROC NATL ACAD SCI USA 72:5135-5139,1975 > 0 > 1 > 0 > 1 > 466.52135 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCCCCCCCCCCl > 112-52-7 > VITIC > 0 > LAURYLCHL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 204.7799 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 4.2072 2.3788 0.0000 O 0 0 6.3215 1.3677 0.0000 O 0 0 7.0552 2.6770 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 9.1425 3.7441 0.0000 Cl 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.3556 2.8737 0.0000 O 0 0 1.3808 3.5211 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 3 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 M END > Cn1c(CC(=O)OCCCl)c(C(=O)O)c2ccccc12 > 131119-01-2 > CCRIS > 1 > . > LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990 > 0 > 0 > 0 > 1 > 295.71826 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9027 5.2517 0.0000 C 0 0 -5.2032 5.9990 0.0000 C 0 0 -6.5007 5.2464 0.0000 C 0 0 -6.4977 3.7464 0.0000 C 0 0 -5.1971 2.9990 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > ON(=O)c1ccc(cc1)S(=O)(=O)Nc2ccccn2 > 1028-11-1 > CCRIS > 0 > NITROSUPY > TEMCHAROEN,P, NERAPATTANAKID,S, TOSKULKAO,C, GLINSUKON,T, PAOVARO,CAND RUCHIRAWAT,S, MUTAGENIC ACTIVITY OF NEWLY SYNTHESIZED SULFA DRUGS TOSALMONELLA TYPHIMURIUM, MUTAT. RES. 321(4):187-195, 1994 > 0 > 1 > 0 > 0 > 281.28774 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc2NCCc2c1 > 32692-19-6 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 1 > 0 > 0 > 166.1772 > CV4 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.6534 -3.5933 0.0000 O 0 0 1.5752 -3.6089 0.0000 O 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.6410 -3.5995 0.0000 O 0 0 -1.5627 -3.6028 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 2 1 0 13 6 2 0 10 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 19 1 0 19 20 2 0 19 21 1 0 5 22 1 0 22 23 2 0 22 24 1 0 M END > Oc1ccc(c2C(=O)c3c(C(=O)c12)c(O)ccc3N(=O)O)N(=O)O > 81-55-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 334.2378 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.8413 -1.2265 0.0000 N 0 0 6.2957 -0.8876 0.0000 C 0 0 7.5238 -1.7558 0.0000 C 0 0 8.8943 -1.0990 0.0000 C 0 0 9.0155 0.3911 0.0000 C 0 0 7.7693 1.2608 0.0000 C 0 0 6.4170 0.6025 0.0000 C 0 0 5.0365 1.1722 0.0000 C 0 0 4.7468 2.3367 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 3 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 11 1 0 19 20 2 0 M END > Oc1c([nH]c2ccccc12)C3=Nc4ccccc4C3=O > 482-89-3 > EPA3 > 1 > INDIGOTIN > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 262.26279 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 M END > Cc1c(NO)cc(cc1N(=O)O)N(=O)O > 59283-76-0 > CCRIS > 1 > . > PADDA,RS WANG,CY HUGHES,JB AND BENNETT,GN, MUTAGENICITY OFTRINITROTOLUENE AND METABOLITES FORMED DURING ANAEROBIC DEGRADATION BYCLOSTRIDIUM ACETOBUTYLICUM ATCC 824, ENVIRON. TOXICOL. CHEM. 19(12):2871 -2875,2000 > 0 > 1 > 0 > 0 > 217.17934 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 2 1 0 M END > O=C1CCCC=C1 > 930-68-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 96.12712 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.7316 2.3699 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > Cc1cccc2cc3ccc4ccccc4c3nc12 > 67028-20-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 243.30252 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 N 0 0 -1.3071 5.0236 0.0000 N 0 0 -0.0936 5.8834 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 -2.0571 7.3100 0.0000 N 0 0 -2.5206 5.8834 0.0000 C 0 0 -3.6597 5.5057 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 6 15 2 0 15 16 1 0 16 4 2 0 M END > ON(=O)c1oc(C=NN2CCNC2=O)cc1 > 555-84-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 226.1894 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -8.8387 0.8872 0.0000 Cl 0 0 -5.2060 2.9940 0.0000 N 0 0 -6.2472 3.5907 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 2 0 M END > CC1CCC(CC1)NC(=O)N(CCCl)N=O > 13909-09-6 > CCRIS > 1 > SEMUSTINE > ASHBY,J, VOGEL,EW, TINWELL,H, CALLANDER,RD AND SHUKER,DEG,MUTAGENICITY TO SALMONELLA, DROSOPHILA AND THE MOUSE BONE MARROW OF THE HUMANANTINEOPLASTIC AGENT FOTEMUSTINE: PREDICTION OF CARCINOGENIC POTE NCY, MUTAT.RES. 286(1):101- 109, 1993 > 0 > 1 > 0 > 1 > 247.72182 > CV3 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 3.1240 3.1036 0.0000 C 0 0 3.0000 1.9100 0.0000 C 0 0 1.6500 2.7100 0.0000 C 0 0 0.3000 1.9600 0.0000 C 0 0 0.3000 0.4100 0.0000 C 0 0 1.6500 -0.3800 0.0000 C 0 0 1.6500 -1.9600 0.0000 C 0 0 0.3000 -2.7400 0.0000 C 0 0 -1.0500 -1.9600 0.0000 C 0 0 -2.4100 -2.7400 0.0000 C 0 0 -3.6700 -2.1900 0.0000 C 0 0 -4.4926 -3.0637 0.0000 O 0 0 -4.1700 -1.2100 0.0000 N 0 0 -3.6200 -0.1500 0.0000 C 0 0 -2.4100 0.4100 0.0000 C 0 0 -1.0500 -0.3800 0.0000 C 0 0 -1.0519 0.8200 0.0000 C 0 0 3.0000 0.3800 0.0000 C 0 0 4.4700 -0.1000 0.0000 C 0 0 5.4000 1.2300 0.0000 C 0 0 4.4700 2.4100 0.0000 C 0 0 4.9082 3.8427 0.0000 O 0 0 6.3705 4.1808 0.0000 C 0 0 7.1889 3.3032 0.0000 O 0 0 6.8097 5.6159 0.0000 C 0 0 8.2720 5.9540 0.0000 C 0 0 8.7112 7.3891 0.0000 C 0 0 10.1722 7.7292 0.0000 C 0 0 10.6083 9.1644 0.0000 C 0 0 9.5834 10.2596 0.0000 C 0 0 8.1224 9.9197 0.0000 C 0 0 7.6863 8.4845 0.0000 C 0 0 7.0947 11.0135 0.0000 N 0 0 5.6334 10.6712 0.0000 C 0 0 4.6057 11.7650 0.0000 C 0 0 3.4373 11.4914 0.0000 Cl 0 0 7.5255 12.4511 0.0000 C 0 0 6.4966 13.5437 0.0000 C 0 0 6.8411 14.6932 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 5 1 0 16 9 1 0 16 17 1 0 6 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 3 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 33 37 1 0 37 38 1 0 38 39 1 0 M END > CC12CCC3C(CCC4=CC(=O)NCCC34C)C1CCC2OC(=O)C=Cc5cccc(c5)N(CCCl)CCCl > 147151-64-2 > CCRIS > 0 > . > VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CAMOUTSIS,C, MUTAGENICITY OFFOUR HOMO-AZA-STEROIDAL ESTERS OF M-N,N-BIS(2-CHLOROETHYL)AMINOCINNAMIC ACID INTHE AMES TEST, MUTAT. RES. 319(4):325-329, 1993 > 0 > 0 > 0 > 1 > 573.59348 > CV2 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4990 0.0000 C 0 0 5.1908 -0.7524 0.0000 C 0 0 5.1970 0.4475 0.0000 C 0 0 6.4945 -1.5201 0.0000 C 0 0 6.4905 -3.0171 0.0000 C 0 0 7.7851 -3.7689 0.0000 C 0 0 8.8259 -3.1716 0.0000 O 0 0 7.7811 -5.2660 0.0000 C 0 0 6.4825 -6.0112 0.0000 C 0 0 5.1878 -5.2594 0.0000 C 0 0 4.1471 -5.8567 0.0000 O 0 0 5.1919 -3.7624 0.0000 C 0 0 3.8973 -3.0106 0.0000 C 0 0 2.5981 -3.7622 0.0000 O 0 0 1.5580 -3.1638 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 3 1 0 15 8 1 0 11 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 20 1 0 27 28 2 0 28 16 1 0 28 29 1 0 29 30 1 0 M END > COc1cc(C)cc2c(O)c(cc(O)c12)c3c(C)cc4c(O)ccc(O)c4c3OC > 159416-83-8 > CCRIS > 0 > . > HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995 > 0 > 0 > 0 > 0 > 406.42787 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 6 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 9 1 0 16 17 1 0 M END > NC1=NC(=O)N(C=C1)C2C=C(CO)C(O)C2O > 90597-22-1 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y90 > 0 > 0 > 0 > 0 > 239.22792 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 8.5761 -0.2862 0.0000 N 0 0 9.1020 -1.3649 0.0000 O 0 0 9.2477 0.7083 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > Nc1ncnc2[nH]c(nc12)c3ccc(cc3)N(=O)O > 21313-86-0 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 258.23609 > CV2 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3233 0.1247 0.0000 O 0 0 -1.2626 2.2300 0.0000 C 0 0 -2.5235 3.0440 0.0000 N 0 0 -3.8573 2.3559 0.0000 N 0 0 -3.9148 1.1573 0.0000 O 0 0 -2.4499 4.5430 0.0000 C 0 0 -3.7108 5.3570 0.0000 C 0 0 -3.6372 6.8561 0.0000 C 0 0 -4.8963 7.6715 0.0000 C 0 0 -4.8197 9.1695 0.0000 C 0 0 -3.4841 9.8522 0.0000 C 0 0 -2.2250 9.0369 0.0000 C 0 0 -2.3016 7.5389 0.0000 C 0 0 -1.1161 5.2311 0.0000 C 0 0 -1.0586 6.4298 0.0000 O 0 0 -0.1066 4.5824 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 5 22 1 0 22 23 1 0 22 24 1 0 24 2 1 0 24 25 1 0 M END > OC1CCC(O)(CN(N=O)C(Cc2ccccc2)C(=O)O)C(O)C1O > 86334-97-6 > CCRIS > 0 > . > POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984 > 0 > 1 > 0 > 1 > 354.35508 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6408 0.8580 0.0000 C 0 0 -3.1909 2.2347 0.0000 C 0 0 -4.6863 2.1174 0.0000 S 0 0 -5.0368 0.6589 0.0000 C 0 0 -6.4199 0.0830 0.0000 N 0 0 -6.6140 -1.4052 0.0000 C 0 0 -7.7218 -1.8665 0.0000 O 0 0 -3.7580 -0.1251 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 12 16 2 0 16 9 1 0 M END > ON(=O)c1ccc(s1)c2csc(NC=O)n2 > 58139-46-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 257.28947 > CV2 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 N 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 M END > Nc1cccc2c1Cc3ccccc23 > 6344-63-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 181.23314 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 5.3963 0.9614 0.0000 O 0 0 4.2567 0.5852 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > O=Nc1[nH]cnc1c2ccccc2 > 106232-36-4 > CCRIS > 1 > . > EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988 > 0 > 0 > 0 > 1 > 173.17138 > CV2 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 N 0 0 4.9292 -5.8600 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 8 1 0 17 18 1 0 M END > CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O > 18883-66-4 > CCRIS > 1 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 1 > 1 > 0 > 1 > TRAIN > 265.2206 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 9 1 0 M END > CC1c2ccccc2c3cc(C)ccc13 > 96563-07-4 > CCRIS > 1 > . > LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985 > 0 > 1 > 0 > 0 > 194.27166 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6390 -3.6012 0.0000 C 0 0 2.5997 -3.0012 0.0000 O 0 0 2.5988 -1.5004 0.0000 P 0 0 3.6378 -0.9001 0.0000 O 0 0 3.9251 -2.2631 0.0000 O 0 0 4.9637 -1.6619 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 M END > COP(=O)(OC)N1CCOCC1 > 597-25-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 195.15342 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 9 1 0 15 16 2 0 16 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 M END > Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1 > 491-59-8 > EPA1 > 1 > CHRYSAROB > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 240.25398 > CV1 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 11.6999 1.9500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 6 13 1 0 2 14 1 0 M END > CC(=CCCC(=CCOC(=O)C)C)C > 105-87-3 > EPA3 > 0 > NERYLACET > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 196.286 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 C 0 0 -4.9998 1.5775 0.0000 C 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 5.0387 1.5727 0.0000 N 0 0 6.0772 0.9715 0.0000 O 0 0 5.0406 2.7727 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 16 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 13 19 1 0 19 20 2 0 19 21 1 0 M END > CC(=O)c1ccc2[nH]c3c(C)cc(c(C)c3c2c1)N(=O)O > 136950-74-8 > CCRIS > 1 > . > ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III . METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997 > 0 > 0 > 0 > 0 > 284.30983 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 Cl 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > ClC=C(Cl)SCc1ccccc1 > 91085-62-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 219.13082 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 M END > COC(=O)C(Cl)Cl > 116-54-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 142.96866 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > COc1cc(ccc1N(=O)O)N=Nc2ccccc2 > 58683-84-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 259.26062 > CV3 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.8208 1.3475 0.0000 C 0 0 4.2072 2.3788 0.0000 O 0 0 6.3215 1.3677 0.0000 O 0 0 6.9082 2.4146 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 9 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12 > 17804-35-2 > VITIC > 0 > BENOMYL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 290.31772 > TRAIN $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 M END > COc1ccc2nc(N)sc2c1 > 1747-60-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 180.22691 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 2.6031 -1.5008 0.0000 N 0 0 3.6432 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 M END > NC(=O)N(CCO)N=O > 13743-07-2 > EPA2 > 1 > HENU > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 133.10597 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -3.7124 -4.0030 0.0000 O 0 0 -3.1022 -5.3733 0.0000 C 0 0 -4.2613 -5.6839 0.0000 C 0 0 -2.9481 -6.8392 0.0000 O 0 0 -1.4564 -6.6824 0.0000 O 0 0 -1.6105 -5.2165 0.0000 C 0 0 -0.4121 -5.2792 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 1 0 15 17 1 0 17 9 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 7 1 0 M END > CC1=CC(=O)Oc2cc3OC4(C)OOC4(C)c3cc12 > 129812-24-4 > CCRIS > 1 > . > ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. ( 12):1227-1236,1990 > 0 > 0 > 0 > 1 > 260.24207 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 8 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2c(cc3ccccc3c2c1)N(=O)O > 159092-73-6 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25608 > CV3 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 2.8266 5.2423 0.0000 C 0 0 1.7884 4.6404 0.0000 O 0 0 1.7900 3.1400 0.0000 C 0 0 3.1300 2.3700 0.0000 C 0 0 3.1300 0.8300 0.0000 C 0 0 4.4600 0.0600 0.0000 C 0 0 4.4600 -1.4700 0.0000 C 0 0 3.1300 -2.2400 0.0000 N 0 0 3.1319 -3.4400 0.0000 C 0 0 1.7900 -1.4700 0.0000 C 0 0 0.4600 -2.2400 0.0000 C 0 0 -0.8700 -1.4700 0.0000 C 0 0 -2.2000 -2.2400 0.0000 C 0 0 -3.5300 -1.4700 0.0000 C 0 0 -5.0000 -1.9400 0.0000 O 0 0 -5.9000 -0.7000 0.0000 C 0 0 -5.0000 0.5400 0.0000 O 0 0 -3.5300 0.0600 0.0000 C 0 0 -2.2000 0.8300 0.0000 C 0 0 -0.8700 0.0600 0.0000 C 0 0 0.4600 0.8300 0.0000 C 0 0 0.4600 2.3700 0.0000 C 0 0 -0.5796 2.9694 0.0000 O 0 0 1.7900 0.0600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 2 0 18 19 1 0 19 20 2 0 20 12 1 0 20 21 1 0 21 22 2 0 22 3 1 0 22 23 1 0 21 24 1 0 24 5 2 0 24 10 1 0 M END > COc1cc2CCN(C)C3Cc4cc5OCOc5cc4c(c1O)c23 > 476-71-1 > CCRIS > 0 > DOMESTICI > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 0 > 0 > 0 > 325.35845 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 9.8595 -9.2540 0.0000 C 0 0 9.4817 -8.1150 0.0000 C 0 0 8.0120 -7.8110 0.0000 C 0 0 7.5396 -6.3865 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 11 2 0 19 14 1 0 M END > CCCCCCCC(=O)Nc1snc2ccccc12 > 67019-26-5 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 276.39709 > CV5 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 2.0902 -5.4361 0.0000 C 0 0 1.5865 -4.3469 0.0000 O 0 0 2.4500 -3.1200 0.0000 C 0 0 4.0000 -3.2600 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.2400 -0.5900 0.0000 C 0 0 4.9350 0.3883 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 -0.1300 2.4500 0.0000 C 0 0 0.7432 3.6702 0.0000 O 0 0 0.2480 4.7632 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -2.5400 1.3200 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.8600 -2.8000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -0.3500 -0.1800 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 1.8000 -1.7200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 1 0 23 16 1 0 23 24 2 0 24 11 1 0 24 25 1 0 25 26 1 0 26 3 1 0 26 8 2 0 M END > COc1ccc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc12 > 101489-25-2 > CCRIS > 0 > . > MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOM E ASSAY, MUTAT. RES.173(3):217-222, 1986 > 0 > 1 > 0 > 1 > 356.32613 > CV1 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 6.3878 3.7792 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 3.3333 -5.2502 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 10 21 1 0 21 7 1 0 21 22 2 0 22 4 1 0 8 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)c3ccccc3Cl)c2c1)C(=O)c4ccccc4Cl > 106532-72-3 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 474.31662 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 M END > CC(C)(C)OO > 75-91-2 > VITIC > 1 > BUHYPEROX > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 90.121 > TRAIN $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Cl 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -2.3548 0.7651 0.0000 Cl 0 0 2.8218 -2.1229 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 3 1 0 7 9 1 0 2 10 1 0 M END > ClC(=C1OC(=O)C(=C1)Cl)Cl > 112654-68-9 > CCRIS > 1 > . > SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995 > 0 > 1 > 0 > 1 > 199.41924 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6408 0.8580 0.0000 N 0 0 -3.7580 -0.1251 0.0000 C 0 0 -5.0368 0.6589 0.0000 C 0 0 -4.6863 2.1174 0.0000 C 0 0 -3.1909 2.2347 0.0000 C 0 0 -2.5573 3.2538 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 M END > ON(=O)c1cnc(s1)N2CCCC2=O > 13109-99-4 > CCRIS > 1 > BA-42517 > HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985 > 0 > 0 > 0 > 0 > 215.22966 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.6738 1.0851 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > Cn1c(NO)nc2ncc(cc12)c3ccccc3 > 124489-20-9 > CCRIS > 1 > . > BUONARATI,MH AND FELTON,JS, ACTIVATION OF 2-AMINO-1-METHYL-6-PHENYLIMIDAZO[4,5-B]PYRIDINE (PHIP) TO MUTAGENIC METABOLITES,CARCINOGENESIS(LONDON) 11(7):1133-8, 1990 > 0 > 1 > 0 > 1 > 240.26057 > CV3 $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 11.6681 -18.4804 0.0000 C 0 0 11.6698 -17.2804 0.0000 C 0 0 10.3716 -16.5273 0.0000 C 0 0 10.3737 -15.0265 0.0000 C 0 0 9.0755 -14.2734 0.0000 C 0 0 9.0776 -12.7726 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5928 -4.2039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CCCCCCCCCCCCCCN(C)(C)Cc1ccccc1 > 63449-41-2 > EPA1 > 0 > BENZODODE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 333.59422 > CV4 $$$$ SciTegic02060916132D 42 49 0 0 0 0 999 V2000 8.3467 -1.5874 0.0000 C 0 0 7.3300 -0.9500 0.0000 C 0 0 7.3300 0.8800 0.0000 C 0 0 6.0000 1.7100 0.0000 C 0 0 6.0000 2.9100 0.0000 O 0 0 4.6600 0.8800 0.0000 C 0 0 3.3300 1.7100 0.0000 C 0 0 1.9900 0.8800 0.0000 C 0 0 0.6600 1.7100 0.0000 C 0 0 1.3789 2.6708 0.0000 O 0 0 -0.6500 1.7100 0.0000 C 0 0 0.2200 1.2500 0.0000 C 0 0 -0.0329 2.4230 0.0000 O 0 0 0.6600 0.2300 0.0000 C 0 0 -0.6500 0.2300 0.0000 C 0 0 -0.6500 -0.9500 0.0000 C 0 0 -0.0282 -1.9764 0.0000 O 0 0 0.6600 -1.7900 0.0000 C 0 0 -0.6500 -1.7900 0.0000 C 0 0 -1.4304 -2.7016 0.0000 O 0 0 -1.9900 -0.9500 0.0000 C 0 0 -3.3200 -1.7900 0.0000 C 0 0 -3.3200 -2.9900 0.0000 O 0 0 -4.6600 -0.9500 0.0000 C 0 0 -5.9900 -1.7900 0.0000 C 0 0 -5.9900 -2.9900 0.0000 O 0 0 -7.3300 -0.9500 0.0000 C 0 0 -7.3300 0.8800 0.0000 C 0 0 -8.3480 1.5153 0.0000 C 0 0 -5.9900 1.7100 0.0000 C 0 0 -5.9900 2.9100 0.0000 O 0 0 -4.6600 0.8800 0.0000 C 0 0 -3.3200 1.7100 0.0000 C 0 0 -3.3200 2.9100 0.0000 O 0 0 -1.9900 0.8800 0.0000 C 0 0 1.9900 -0.9500 0.0000 C 0 0 3.3300 -1.7900 0.0000 C 0 0 3.3300 -2.9900 0.0000 O 0 0 4.6600 -0.9500 0.0000 C 0 0 6.0000 -1.7900 0.0000 C 0 0 6.0000 -2.9900 0.0000 O 0 0 3.3300 2.9100 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 3 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 2 0 32 24 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 11 1 0 35 15 1 0 35 21 1 0 18 36 1 0 36 8 1 0 36 14 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 6 1 0 39 40 2 0 40 2 1 0 40 41 1 0 7 42 1 0 M END > Cc1cc(O)c2C(=C3C(=O)C4C(O)C5C6C(O)C(C(=O)C7=C(O)c8c(O)cc(C)c(O)c8C(=O)C467)C35C(=O)c2c1O)O > 21884-44-6 > EPA2 > 0 > LUTEOSKYR > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 574.48847 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 1 0 12 13 2 0 M END > NC(=O)CNC(=O)N(CCCl)N=O > 65267-04-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 208.60296 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.5392 3.1388 0.0000 O 0 0 -6.5058 4.9420 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > CC(C)(C)c1ccc(cc1)c2ccc(cc2)N(=O)O > 279242-11-4 > CCRIS > 0 > . > HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001 > 0 > 1 > 0 > 0 > 257.32756 > CV1 $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 P 0 0 5.2000 -1.2000 0.0000 S 0 0 3.8760 -0.7669 0.0000 O 0 0 3.8773 -2.2677 0.0000 C 0 0 2.5786 -3.0200 0.0000 C 0 0 2.5796 -4.2200 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 P 0 0 7.7999 -1.2000 0.0000 S 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 6.4760 -0.7669 0.0000 O 0 0 6.4773 -2.2677 0.0000 C 0 0 5.1786 -3.0200 0.0000 C 0 0 5.1796 -4.2200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 12 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 M END > CCCOP(=S)(OCCC)OP(=S)(OCCC)OCCC > 3244-90-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 378.42524 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 N 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 2 1 0 16 8 2 0 M END > Cc1cc(N)c(C)c2c3ccccc3[nH]c12 > 111249-52-6 > CCRIS > 1 > . > ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III . METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997 > 0 > 1 > 0 > 1 > 210.27436 > CV3 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1873 -7.5117 0.0000 O 0 0 6.4855 -8.2648 0.0000 C 0 0 7.5257 -7.6666 0.0000 O 0 0 6.4833 -9.7656 0.0000 C 0 0 7.7798 -10.5202 0.0000 C 0 0 7.7746 -12.0202 0.0000 C 0 0 6.4729 -12.7657 0.0000 C 0 0 5.1765 -12.0112 0.0000 C 0 0 5.1817 -10.5112 0.0000 C 0 0 2.5665 -4.4924 0.0000 C 0 0 1.2660 -5.2416 0.0000 O 0 0 -0.0335 -4.4908 0.0000 C 0 0 -0.0328 -3.2908 0.0000 O 0 0 -1.3340 -5.2400 0.0000 C 0 0 -2.6339 -4.4915 0.0000 C 0 0 -3.9321 -5.2430 0.0000 C 0 0 -3.9305 -6.7430 0.0000 C 0 0 -2.6306 -7.4915 0.0000 C 0 0 -1.3324 -6.7401 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 2 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3 > 4196-87-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 432.46516 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 1.4927 -4.2824 0.0000 C 0 0 1.8032 -3.1233 0.0000 C 0 0 3.1498 -3.7228 0.0000 O 0 0 3.7599 -2.3525 0.0000 O 0 0 2.4133 -1.7530 0.0000 C 0 0 3.0668 -0.7465 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.3114 -2.9665 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 2 1 0 M END > CC12OOC1(C)c3ccc4cccnc4c3O2 > 129812-30-2 > CCRIS > 0 > . > ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. ( 12):1227-1236,1990 > 0 > 0 > 0 > 1 > 229.23133 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CC(C)CCOC(=O)C > 123-92-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 130.18485 $$$$ SciTegic02060916132D 35 36 0 0 0 0 999 V2000 -24.1196 17.4796 0.0000 C 0 0 -22.9362 17.2808 0.0000 C 0 0 -22.4106 15.8750 0.0000 C 0 0 -20.9305 15.6263 0.0000 C 0 0 -20.4050 14.2205 0.0000 C 0 0 -18.9249 13.9718 0.0000 C 0 0 -18.3993 12.5660 0.0000 C 0 0 -16.9192 12.3174 0.0000 C 0 0 -16.3937 10.9116 0.0000 C 0 0 -14.9136 10.6629 0.0000 C 0 0 -14.3880 9.2571 0.0000 C 0 0 -12.9080 9.0084 0.0000 C 0 0 -12.3824 7.6026 0.0000 C 0 0 -10.9023 7.3539 0.0000 C 0 0 -10.3767 5.9481 0.0000 C 0 0 -8.8967 5.6995 0.0000 C 0 0 -8.3711 4.2937 0.0000 C 0 0 -6.8910 4.0450 0.0000 C 0 0 -6.1274 4.9707 0.0000 O 0 0 -6.3654 2.6392 0.0000 O 0 0 -4.8854 2.3905 0.0000 C 0 0 -4.3608 0.9869 0.0000 C 0 0 -5.1640 -0.2295 0.0000 C 0 0 -4.2919 -1.4230 0.0000 C 0 0 -2.8689 -0.9181 0.0000 C 0 0 -1.6754 -1.7673 0.0000 C 0 0 0.0000 -1.3541 0.0000 C 0 0 0.3672 0.0000 0.0000 C 0 0 -0.3213 1.2853 0.0000 C 0 0 -1.7902 1.5836 0.0000 C 0 0 -2.9378 0.5738 0.0000 C 0 0 0.5845 2.4849 0.0000 C 0 0 0.1175 3.5904 0.0000 C 0 0 1.7753 2.3370 0.0000 C 0 0 -1.9001 -2.9460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 24 25 2 3 25 26 1 0 26 27 2 3 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 22 1 0 31 25 1 0 29 32 1 0 32 33 2 0 32 34 1 0 26 35 1 0 M END > CCCCCCCCCCCCCCCCCC(=O)OCC1=CC=C2C(=CCC(C=C12)C(=C)C)C > NOCAS_M291 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 480.76478 > CV1 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 7.0431 1.4678 0.0000 C 0 0 6.0258 2.1041 0.0000 O 0 0 4.7000 1.4000 0.0000 C 0 0 4.7000 0.0000 0.0000 C 0 0 3.3600 -0.8900 0.0000 C 0 0 2.0000 -0.1200 0.0000 C 0 0 0.6700 -0.8900 0.0000 C 0 0 0.6700 -2.4200 0.0000 C 0 0 -0.6600 -3.1800 0.0000 C 0 0 -2.0000 -2.4200 0.0000 C 0 0 -3.3500 -3.1800 0.0000 C 0 0 -4.6900 -2.3900 0.0000 C 0 0 -6.1600 -2.8800 0.0000 O 0 0 -7.0700 -1.6500 0.0000 C 0 0 -6.1600 -0.4000 0.0000 O 0 0 -4.6900 -0.8900 0.0000 C 0 0 -3.3500 0.0000 0.0000 C 0 0 -2.0000 -0.8600 0.0000 C 0 0 -0.6600 0.0000 0.0000 C 0 0 -0.6600 1.4200 0.0000 N 0 0 -1.6996 2.0194 0.0000 C 0 0 0.6700 2.1900 0.0000 C 0 0 0.6700 3.3900 0.0000 O 0 0 2.0000 1.4200 0.0000 C 0 0 3.3600 2.1900 0.0000 C 0 0 3.3781 3.6901 0.0000 O 0 0 4.4242 4.2782 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 2 0 17 18 1 0 18 10 1 0 18 19 2 0 19 7 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 M END > COc1ccc2c3ccc4cc5OCOc5cc4c3N(C)C(=O)c2c1OC > 28342-33-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 363.36337 > CV3 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4007 1.4818 0.0000 C 0 0 -11.6971 0.7273 0.0000 C 0 0 -11.6919 -0.7727 0.0000 C 0 0 -10.3903 -1.5182 0.0000 C 0 0 -9.0939 -0.7637 0.0000 C 0 0 -5.2060 2.9940 0.0000 C 0 0 -4.1689 3.5976 0.0000 O 0 0 -6.5082 3.7403 0.0000 C 0 0 -6.5161 5.2403 0.0000 C 0 0 -7.8190 5.9835 0.0000 C 0 0 -9.1141 5.2268 0.0000 C 0 0 -9.1063 3.7268 0.0000 C 0 0 -7.8034 2.9836 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 11 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 220168-43-4 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 361.39056 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 6.0505 -1.2490 0.0000 N 0 0 4.8506 -1.2602 0.0000 N 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 3 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 4 1 0 M END > N#N=Nc1nc2ccccc2[nH]1 > 1516-74-1 > CCRIS > 1 > . > WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989 > 0 > 0 > 0 > 0 > 159.1481 > CV2 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 N 0 0 -3.9492 0.8772 0.0000 N 0 0 -4.9546 1.9903 0.0000 C 0 0 -4.2067 3.2905 0.0000 N 0 0 -2.7390 2.9810 0.0000 N 0 0 -1.6193 3.9803 0.0000 C 0 0 -0.1673 3.6256 0.0000 C 0 0 0.8689 4.7101 0.0000 C 0 0 0.4478 6.1498 0.0000 C 0 0 1.2768 7.0174 0.0000 I 0 0 -1.0096 6.5049 0.0000 C 0 0 -2.0458 5.4204 0.0000 C 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.1532 0.5134 0.0000 C 0 0 -8.6524 0.4669 0.0000 C 0 0 -9.4423 1.7421 0.0000 C 0 0 -8.7329 3.0637 0.0000 C 0 0 -7.2337 3.1102 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 12 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > ON(=O)c1ccc(cc1)N2N=C(N=N2c3ccc(I)cc3)c4ccccc4 > 146-68-9 > CCRIS > 0 > . > CATALLO,WJ, GALE,RJ, WONG,RL AND BENDER,ME,REDUCIBLE DYE2-(P-IODOPHENYL)-3- (P-NITROPHENYL)-5-(PHENYL)-2H-TETRAZOLIUM CHLORIDE (INT) FORUSE IN AQUATIC TOXICOLOGY: NOTES ON CHEMICAL STRUCTURE, ELECTROC HEMISTRY, ANDTOXICITY, ASTM SPEC. TECH. PUBL. 1096(AQUAT. TOXICOL. RISK ASSESS.: 13 THVOL.):222-236, 1990 > 0 > 1 > 0 > 0 > 473.26711 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > OCc1ccc(Cl)cc1 > 873-76-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 142.58288 > CV1 $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 15.6023 -2.6751 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 16.6386 -0.8736 0.0000 O 0 0 14.2989 -0.7273 0.0000 O 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 22 24 1 0 M END > CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C > 127-47-9 > CCRIS > 0 > RETINOLAC > FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97A AND TA102. (I), KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 37:447-452, 1986 > 0 > 0 > 0 > 0 > 328.48827 > CV5 $$$$ SciTegic02060916132D 41 45 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -5.7778 1.4241 0.0000 O 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -7.0594 -0.5548 0.0000 C 0 0 -8.1019 0.0394 0.0000 O 0 0 -7.0515 -2.0556 0.0000 C 0 0 -8.0872 -2.6617 0.0000 O 0 0 -4.5061 -3.5199 0.0000 O 0 0 -5.8069 -4.2685 0.0000 C 0 0 -5.8122 -5.7685 0.0000 C 0 0 -7.1138 -6.5140 0.0000 C 0 0 -8.4102 -5.7595 0.0000 C 0 0 -9.4515 -6.3559 0.0000 O 0 0 -8.4050 -4.2595 0.0000 C 0 0 -9.4422 -3.6559 0.0000 C 0 0 -7.1034 -3.5140 0.0000 O 0 0 -7.1159 -8.0148 0.0000 N 0 0 -6.0779 -8.6169 0.0000 C 0 0 -8.1562 -8.6130 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 13 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 10 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 3 1 0 25 7 2 0 16 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 14 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 31 1 0 33 39 1 0 39 40 1 0 39 41 1 0 M END > COc1cccc2C(=O)c3c(O)c4C(CC(O)(Cc4c(O)c3C(=O)c12)C(=O)CO)OC5CC(C(O)C(C)O5)N(C)C > 70222-95-6 > CCRIS > 1 > . > THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURI UM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986 > 0 > 1 > 0 > 1 > 571.57242 > CV4 $$$$ SciTegic02060916132D 37 39 0 0 0 0 999 V2000 -3.5849 8.1344 0.0000 C 0 0 -2.5508 7.5255 0.0000 N 0 0 -1.5067 8.1169 0.0000 C 0 0 -2.5627 6.0247 0.0000 C 0 0 -1.2694 5.2632 0.0000 C 0 0 -1.2813 3.7624 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 2.6098 -3.0009 0.0000 N 0 0 3.9150 -3.7418 0.0000 C 0 0 3.9270 -5.2425 0.0000 C 0 0 5.2323 -5.9834 0.0000 O 0 0 5.2443 -7.4841 0.0000 C 0 0 6.2879 -8.0765 0.0000 O 0 0 4.2097 -8.0921 0.0000 C 0 0 1.3174 -3.7640 0.0000 C 0 0 1.3310 -5.2648 0.0000 C 0 0 0.0387 -6.0278 0.0000 O 0 0 0.0523 -7.5286 0.0000 C 0 0 -0.9810 -8.1387 0.0000 O 0 0 1.0972 -8.1187 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 17 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 25 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 M END > CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)N(=O)O)N(CCOC(=O)C)CCOC(=O)C > 107210-39-9 > CCRIS > 1 > . > FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND P LASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989 > 0 > 1 > 0 > 0 > 513.58599 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > ONc1ccc(cc1)c2ccccc2 > 6810-26-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 185.22184 > TRAIN $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > OS(=O)(=O)c1ccccc1 > 98-11-3 > VITIC > 0 > BESILATCA;BESILATCO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 158.17504 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8477 2.9320 0.0000 N 0 0 -0.8544 4.1320 0.0000 O 0 0 -1.8838 2.3266 0.0000 O 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1ccc2c(c1)c(cc3cccc(c23)N(=O)O)N(=O)O > 159092-80-5 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26952 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -9.1025 -0.7622 0.0000 N 0 0 -10.1426 -1.3607 0.0000 O 0 0 -8.0643 -1.3640 0.0000 O 0 0 -2.6030 2.9986 0.0000 C 0 0 -2.6051 4.1986 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 8 21 1 0 21 22 3 0 M END > Cc1ccc(cc1)C(=CC=Cc2ccccc2N(=O)O)C#N > 125369-76-8 > CCRIS > 1 > . > AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS OF 2,5-DIARYL-2,4-PENTADIENENITRILES AND THEIR SPECTRAL, FLUORESCENCE AND MUTAGENIC PROPERTIES,TOXICOL. ENVIRON. CHEM. 25(2-3):155-162, 1990 > 0 > 0 > 0 > 0 > 292.33184 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -7.6018 0.0762 0.0000 C 0 0 -6.5554 -0.5112 0.0000 C 0 0 -6.5413 -1.7111 0.0000 O 0 0 -5.2653 0.2551 0.0000 C 0 0 -5.2653 1.7672 0.0000 C 0 0 -3.9535 2.5142 0.0000 C 0 0 -2.6600 1.7672 0.0000 C 0 0 -1.2389 2.2409 0.0000 O 0 0 -0.3826 1.0203 0.0000 C 0 0 0.8381 1.9312 0.0000 C 0 0 0.9838 0.4190 0.0000 C 0 0 -1.2389 -0.1822 0.0000 C 0 0 -0.8537 -1.3187 0.0000 O 0 0 -2.6600 0.2551 0.0000 C 0 0 -3.9535 -0.4737 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 7 1 0 14 15 2 0 15 4 1 0 M END > CC(=O)c1ccc2OC3(CC3)C(=O)c2c1 > 72492-12-7 > EPA1 > 0 > SPIZOFURO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 202.206 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 C 0 0 1.0351 3.6026 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 5 1 0 10 11 1 0 7 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=O)OC1CC(CC=C1C)C(=C)C > 97-42-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 194.27012 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 3 1 0 M END > ONc1ccc(Cl)c(Cl)c1 > 33175-34-7 > CCRIS > 0 > . > MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYP OXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988 > 0 > 1 > 0 > 1 > 178.016 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > NC(=O)NNC(=O)N > 110-21-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 118.09463 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 M END > OC1CCN(CC1)N=O > 55556-93-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 130.14509 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -6.2949 -3.5530 0.0000 C 0 0 -6.3152 -2.3531 0.0000 O 0 0 -5.0292 -1.5806 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 1.4550 -3.8287 0.0000 O 0 0 2.4895 -4.4368 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 4.1120 -2.3359 0.0000 O 0 0 5.1542 -1.7410 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 N 0 0 -1.0921 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 6 1 0 23 24 2 0 24 11 1 0 24 19 1 0 M END > COc1ccc2c(c1)C(=O)c3c(OC)c(OC)cc4ccnc2c34 > 83287-02-9 > EPA1 > 1 > MENISPORP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 321.3267 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 2.6408 0.8581 0.0000 C 0 0 3.8950 0.0676 0.0000 N 0 0 5.0358 1.0415 0.0000 N 0 0 4.4621 2.4275 0.0000 C 0 0 5.0894 3.4505 0.0000 N 0 0 2.9667 2.3101 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 10 1 0 M END > Cn1c(ncc1N(=O)O)c2nnc(N)s2 > 19622-55-0 > CCRIS > 1 > CL-64855;CL-75805 > DE MORAIS,MA,JR, DECASSIA CAFE FERREIRA,R AND DE SOUZA FERREIRA,LC,MUTAGENIC ACTIVATION OF CL64,855, AN ANTI-TRYPANOSOMA CRUZI NITRODERIVANT, BYBACTERIAL NITROREDUCTASES, GENET. MOL. BIOL. 21(4):567-5 72, 1998 > 0 > 0 > 0 > 0 > 228.23172 > CV3 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 4.8440 7.5910 0.0000 C 0 0 5.8820 6.9889 0.0000 N 0 0 5.8799 5.4881 0.0000 C 0 0 4.5783 4.7426 0.0000 C 0 0 4.5730 3.2426 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 4.5389 -2.4656 0.0000 O 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.5462 3.0925 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 5.8296 -0.4930 0.0000 C 0 0 5.8288 0.7070 0.0000 O 0 0 6.8694 -1.0919 0.0000 C 0 0 5.8695 2.4881 0.0000 O 0 0 7.1711 3.2336 0.0000 C 0 0 8.2083 2.6300 0.0000 C 0 0 7.1763 4.7336 0.0000 C 0 0 8.2176 5.3300 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 25 18 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 15 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 7 1 0 31 12 1 0 9 32 1 0 32 33 2 0 32 34 1 0 5 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 3 1 0 38 39 1 0 M END > CNC1CC(OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)C)OC(C)C1O > 67508-86-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 541.54643 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > CCCCN(N)CCCC > 7422-80-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 144.25779 > CV3 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 3.8574 -1.6113 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 1.4975 -3.0485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Cl 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > Cc1c(C)c2c(Cl)c3ccccc3nc2c4ccccc14 > 3333-66-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 291.77416 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 2 1 0 18 7 2 0 M END > Nc1ccc(N)c2C(=O)c3ccccc3C(=O)c12 > 128-95-0 > EPA1 > 1 > DIAMANT14 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 238.2414 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 S 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 0.0000 2.4760 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 2 1 0 6 7 2 0 4 8 1 0 M END > CN1SC(=CC1=O)Cl > 55965-84-9 > EPA1 > 1 > KATHON-CG > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 149.59866 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Clc1cccc(Br)c1 > 108-37-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 191.45296 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(C)c1ccccc1 > 98-82-8 > VITIC > 0 > CUMENE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 120.19158 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > NC(=O)C=C > 79-06-1 > EPA2 > 0 > ACRYLAMID > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 1 > 0 > 71.07789 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 F 0 0 -1.0394 3.6005 0.0000 F 0 0 -0.0006 4.2008 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 6 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > ON(=O)c1cc(ccc1Cl)C(F)(F)F > 121-17-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 227.5683 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -4.9998 1.5775 0.0000 C 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 4 15 1 0 15 16 2 0 15 17 1 0 M END > CC1NC(Cc2c1[nH]c3ccccc23)C(=O)O > 5470-37-1 > CCRIS > 0 > . > PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992 > 0 > 0 > 0 > 0 > 230.26246 > CV3 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 M END > Cc1nc2ccccc2s1 > 120-75-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 149.21288 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 S 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 M END > O=NN1CCSC1 > 73870-33-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 118.15754 > CV4 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 1.4201 -1.6990 0.0000 C 0 0 2.5400 -2.1300 0.0000 C 0 0 1.9800 -3.5800 0.0000 O 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > CC12OC1C3CCCCC3c4ccccc24 > 121625-60-3 > CCRIS > 0 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 1 > 214.30282 > CV4 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -4.1187 6.8757 0.0000 C 0 0 -3.0769 6.2801 0.0000 C 0 0 -3.0696 4.7793 0.0000 C 0 0 -1.7667 4.0343 0.0000 C 0 0 -1.7594 2.5335 0.0000 O 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 8 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 6 1 0 23 14 1 0 M END > CCCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13 > 83053-60-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 304.3823 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 -0.2430 -6.3636 0.0000 O 0 0 0.9498 -6.4949 0.0000 C 0 0 1.8372 -5.2877 0.0000 C 0 0 1.3786 -3.8595 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8056 -3.8679 0.0000 C 0 0 4.9460 -3.4943 0.0000 O 0 0 3.3372 -5.2929 0.0000 C 0 0 4.0391 -6.2662 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8968 -0.7523 0.0000 N 0 0 3.8972 0.4477 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > OCC1OC(C(O)C1O)N(N=O)c2ccc(cc2)N(=O)O > 111955-14-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 301.25269 > CV2 $$$$ SciTegic02060916132D 4 4 0 0 0 0 999 V2000 -1.7892 -1.0330 0.0000 Cl 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 M END > ClC1CO1 > 7763-77-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 78.49762 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 N 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc(C=Cc2ccc(N)cc2)cc1 > 621-96-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 210.27436 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > CC(C)Nc1nc(N)nc(Cl)n1 > 6190-65-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 187.63009 > CV2 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 O 0 0 -9.0951 4.9462 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 3 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 2 0 26 19 1 0 M END > CCC(C)COC(=O)C=Cc1ccc(cc1)N=Cc2ccc(OC)cc2 > NOCAS_M182 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 351.43879 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > ON(=O)c1cccc2cccnc12 > 607-35-2 > CCRIS > 1 > . > DELLARCO,VL AND PRIVAL,MJ, MUTAGENICITY OF NITRO COMPOUNDS INSALMONELLA TYPHIMURIUM IN THE PRESENCE OF FLAVIN MONONUCLEOTIDE IN APREINCUBATION ASSAY, ENVIRON. MOL. MUTAGEN. 13(2):116-127, 1989 > 0 > 1 > 0 > 0 > 176.17201 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 1 0 M END > OC1C=Cc2ncccc2C1O > 130536-38-8 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 0 > 163.17326 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc2ncccc2c1 > 91-62-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 143.18515 $$$$ SciTegic02060916132D 8 9 0 0 0 0 999 V2000 -4.2300 -0.2500 0.0000 C 0 0 -3.7900 -1.8100 0.0000 C 0 0 -2.2400 -2.2200 0.0000 C 0 0 -1.0800 -1.0700 0.0000 C 0 0 -1.5100 0.4400 0.0000 C 0 0 -3.0900 0.8700 0.0000 C 0 0 0.0000 -2.2500 0.0000 C 0 0 0.4100 -0.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 4 1 0 M END > C1CCC2(CC1)CO2 > 185-70-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 112.16957 > CV3 $$$$ SciTegic02060916132D 7 8 0 0 0 0 999 V2000 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -2.8950 -0.2914 0.0000 C 0 0 -1.5349 0.5440 0.0000 O 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 1 1 0 M END > C1CCC2OC2C1 > NOCAS_M224 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 98.143 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1cc(C)cc(C)c1 > 108-67-8 > EPA1 > 0 > MESITYLEN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.19158 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 M END > ON(=O)c1ccccc1Cl > 88-73-3 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 159.57034 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -2.8092 -4.4193 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Cc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 2381-39-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 266.33585 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -8.8513 1.3383 0.0000 C 0 0 -7.8109 0.7403 0.0000 O 0 0 -6.5121 1.4924 0.0000 P 0 0 -6.5141 2.6924 0.0000 S 0 0 -7.8373 2.2571 0.0000 O 0 0 -7.8382 3.4571 0.0000 C 0 0 -5.2109 0.7445 0.0000 S 0 0 -3.9122 1.4966 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 9 1 0 18 19 2 0 M END > COP(=S)(OC)SCN1N=Nc2ccccc2C1=O > 86-50-0 > VITIC > 1 > AZINPHOSM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 317.32434 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 M END > OC(=O)CN(CC(=O)O)N=O > 25081-31-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 162.10083 > CV1 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0246 0.0892 0.0000 O 0 0 -5.2274 -0.8077 0.0000 N 0 0 -5.6058 -1.9465 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 5.0673 1.4206 0.0000 N 0 0 5.8067 0.4754 0.0000 O 0 0 5.5166 2.5333 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 6 1 0 18 19 2 0 19 9 1 0 19 13 1 0 11 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cc2ccc3cc(cc4ccc(c1)c2c34)N(=O)O > 117929-15-4 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 1 > 0 > 0 > 296.27747 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.4775 -3.7676 0.0000 N 0 0 -1.1797 -2.7945 0.0000 O 0 0 -0.9694 -4.8621 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > COC(=O)C(=Cc1occc1)N(=O)O > 72999-11-2 > CCRIS > 0 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 199.16076 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC(=O)NNC(=O)c1ccccn1 > 17433-31-7 > VITIC > 0 > AZAPICYL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 179.17595 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.1385 -3.3418 0.0000 Cl 0 0 -2.8218 -2.1229 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 2 1 0 8 9 2 3 9 10 1 0 9 11 1 0 M END > ClC1C(=O)NC(=O)C1=C(Cl)Cl > 170660-63-6 > CCRIS > 1 > . > HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1 996 > 0 > 1 > 0 > 1 > 214.43388 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 8 1 0 13 14 1 0 9 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Cc1cnc2ccc3c(nc(N)n3C)c2n1 > 77500-04-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 213.23854 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.1367 1.8928 0.0000 F 0 0 -2.1332 0.6928 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Fc1cccc2ccc3ncccc3c12 > 163275-67-0 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 1 > 197.20772 > CV2 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 6.8680 0.0394 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 5.8191 -1.7548 0.0000 O 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2691 -3.2191 0.0000 O 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 12 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 9 1 0 27 28 1 0 28 4 1 0 M END > CC(=O)C1(O)CC(O)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3c(O)c2C1 > 52744-22-6 > CCRIS > 1 > . > VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH > 0 > 1 > 0 > 1 > 384.33623 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 3 0 M END > CC(C)COC(=O)C(=C)C#N > 1069-55-2 > CCRIS > 0 > BUCRILATE > RIETVELD,EC, GARNAAT,MA AND SEUTTER-BERLAGE,F, BACTERIAL MUTAGENICITYOF SOME METHYL 2-CYANOACRYLATES AND METHYL 2-CYANO-3-PHENYLACRYLATES, MUTAT.RES. 188(2):97-104, 1987 > 0 > 0 > 0 > 1 > 153.17844 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=O)OCc1ccc(cc1)N(=O)O > 619-90-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 197.18793 > CV1 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -2.8989 2.4297 0.0000 C 0 0 -3.5488 1.4210 0.0000 C 0 0 -4.7474 1.4798 0.0000 O 0 0 -2.8622 0.0864 0.0000 O 0 0 -1.3600 0.0000 0.0000 C 0 0 -0.9500 1.3800 0.0000 C 0 0 -1.8901 2.1258 0.0000 O 0 0 0.4800 2.1800 0.0000 C 0 0 1.8300 1.7000 0.0000 O 0 0 2.3500 0.5600 0.0000 C 0 0 3.2700 -0.2800 0.0000 C 0 0 3.0000 -1.5000 0.0000 C 0 0 3.8794 -2.3165 0.0000 C 0 0 1.8000 -1.8800 0.0000 C 0 0 1.5330 -3.0499 0.0000 O 0 0 0.8800 -1.0200 0.0000 C 0 0 0.3998 -2.1197 0.0000 O 0 0 1.1400 0.1900 0.0000 C 0 0 -0.1964 -0.4997 0.0000 C 0 0 -0.2543 -1.6983 0.0000 O 0 0 -0.1200 0.7200 0.0000 C 0 0 -0.7765 -0.2845 0.0000 C 0 0 0.0000 3.5900 0.0000 C 0 0 -0.9700 4.7600 0.0000 C 0 0 0.5000 5.0000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 10 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 5 1 0 21 22 1 0 21 23 1 0 23 8 1 0 23 24 1 0 24 25 1 0 25 23 1 0 M END > CC(=O)OC1C(O)C2OC3C=C(C)C(=O)C(O)C3(CO)C1(C)C24CO4 > NOCAS_M338 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 354.35177 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5642 -5.0103 0.0000 C 0 0 5.3142 -3.7112 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 M END > O=C(Nc1ccccc1)C2CO2 > 105427-03-0 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 163.17326 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 1.2964 2.9981 0.0000 C 0 0 0.2576 3.5988 0.0000 C 0 0 2.3358 3.5978 0.0000 C 0 0 1.2970 4.1981 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 5 1 0 11 12 1 0 8 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > CC1=CCC2C(C1)C(CC=C2C)C(C)(C)C > 523-47-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 218.37763 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.0178 -4.7292 0.0000 C 0 0 1.7978 -3.5496 0.0000 O 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0691 -2.9718 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 2.0701 0.1641 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 1.9166 2.2280 0.0000 C 0 0 0.0913 1.1770 0.0000 O 0 0 0.6092 0.0290 0.0000 N 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 13 5 1 0 13 14 2 0 M END > COC(=O)C12OC1(C)C(C)(O)NC2=O > NOCAS_M126 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 201.17664 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -5.9522 -0.2949 0.0000 O 0 0 -5.3504 -1.3331 0.0000 N 0 0 -5.9490 -2.3732 0.0000 O 0 0 -3.8500 -1.3300 0.0000 C 0 0 -3.0800 -2.6600 0.0000 C 0 0 -1.5300 -2.6600 0.0000 C 0 0 -0.7600 -1.3300 0.0000 C 0 0 0.7600 -1.3300 0.0000 C 0 0 1.5300 -2.6600 0.0000 C 0 0 3.0800 -2.6600 0.0000 C 0 0 3.8500 -1.3300 0.0000 C 0 0 3.0800 0.0000 0.0000 C 0 0 3.8500 1.3300 0.0000 C 0 0 3.0800 2.6600 0.0000 C 0 0 1.5300 2.6600 0.0000 C 0 0 0.7600 1.3300 0.0000 C 0 0 -0.7600 1.3300 0.0000 C 0 0 -1.5300 2.6600 0.0000 C 0 0 -3.0800 2.6600 0.0000 C 0 0 -3.8500 1.3300 0.0000 C 0 0 -3.0800 0.0000 0.0000 C 0 0 -1.5300 0.0000 0.0000 C 0 0 1.5300 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 4 1 0 21 22 2 0 22 7 1 0 22 17 1 0 16 23 2 0 23 8 1 0 23 12 1 0 M END > ON(=O)c1ccc2c3cccc4cccc(c5cccc1c25)c34 > 20589-63-3 > CCRIS > 1 > . > ANDERSON,JG, MCCALLA,DR, BRYANT,DW, MCCARRY,BE AND BROMKE,AM,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 299.32271 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -3.8917 1.9774 0.0000 C 0 0 -3.6464 3.1521 0.0000 N 0 0 -4.6475 4.2692 0.0000 C 0 0 -3.8944 5.5664 0.0000 N 0 0 -2.4279 5.2511 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 S 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.3066 6.2447 0.0000 N 0 0 -1.5460 7.4206 0.0000 O 0 0 -0.1685 5.8644 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 1 0 16 12 2 0 5 17 1 0 17 18 2 0 17 19 1 0 M END > Cn1cnc(c1Sc2ncnc3[nH]cnc23)N(=O)O > 446-86-6 > EPA1 > 1 > AZATHIOPR;AZATHIONA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 279.27845 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3064 -4.9494 0.0000 O 0 0 2.3421 -3.1476 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > CCc1cccc(CC)c1NC(=O)C > 16665-89-7 > CCRIS > 0 > . > TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995 > 0 > 0 > 0 > 0 > 191.26948 > CV3 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -7.0504 0.4553 0.0000 O 0 0 -8.5424 0.2930 0.0000 P 0 0 -9.0271 -0.8047 0.0000 O 0 0 -9.2510 1.2614 0.0000 O 0 0 -9.7354 0.1637 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 14 17 1 0 11 18 1 0 18 19 1 0 18 20 1 0 20 9 1 0 20 21 1 0 M END > NC1=NC(=O)N(C=C1)C2OC(COP(=O)(O)O)C(O)C2O > NOCAS_M372 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 323.19652 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.3615 1.3842 0.0000 O 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > ON(=O)c1[nH]cnc1c2ccccc2 > 14953-62-9 > CCRIS > 1 > . > EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988 > 0 > 0 > 0 > 0 > 191.18666 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > CCCC(=O)OCCC(C)C > 106-27-4 > EPA1 > 0 > DR9607510 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 158.23801 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.5025 -0.7576 0.0000 C 0 0 -7.5426 -1.3561 0.0000 O 0 0 -5.4643 -1.3594 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccccc2C(=O)O > 493-52-7 > EPA1 > 1 > METHYLRED > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 269.2985 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 M END > ON(=O)c1ccc(c(c1)N(=O)O)S(=O)(=O)O > 885-62-1 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 252.20192 > CV4 $$$$ SciTegic02060916132D 41 44 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 0.0156 -5.9927 0.0000 C 0 0 0.0219 -7.1927 0.0000 O 0 0 1.3117 -5.2360 0.0000 O 0 0 2.6156 -5.9792 0.0000 C 0 0 2.6209 -7.4793 0.0000 N 0 0 3.9225 -8.2247 0.0000 C 0 0 3.9308 -9.7256 0.0000 O 0 0 5.2343 -10.4696 0.0000 C 0 0 6.2703 -9.8641 0.0000 O 0 0 5.2426 -11.9704 0.0000 C 0 0 6.5442 -12.7159 0.0000 C 0 0 6.5495 -14.2159 0.0000 C 0 0 5.2531 -14.9704 0.0000 C 0 0 3.9514 -14.2250 0.0000 C 0 0 3.9462 -12.7250 0.0000 C 0 0 5.2189 -7.4702 0.0000 C 0 0 5.2137 -5.9702 0.0000 C 0 0 3.9120 -5.2248 0.0000 C 0 0 3.9069 -3.7239 0.0000 C 0 0 3.9027 -2.5239 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 25 35 2 0 35 36 1 0 36 37 2 0 37 23 1 0 37 38 1 0 38 39 3 0 11 40 1 0 40 5 1 0 40 41 2 0 M END > CCOCN1C=C(F)C(=O)N(C(=O)c2cccc(c2)C(=O)Oc3nc(OC(=O)c4ccccc4)ccc3C#N)C1=O > 110690-43-2 > CCRIS > 0 > BOF-A2 > SHIBAHARA,T, KANEKO,E, ITOH,T, AWOGI,T, TSUSHIMOTO,G, TAKAHASHI,N,MARSHALL,RR AND KIRKLAND,DJ, MUTAGENIC AND CLASTOGENIC PROPERTIES OF3-[3-(6-BENZOYLOXY-3-CYANO-2-PYRIDYLOXYCARBONYL)BENZOYL]-1-ETHOXYM ETHYL-5-FLUOROURACIL(BOF-A2), A NEW 5-FLUOROURACIL DERIVATIVE WITH ANTITUMOR ACTIVITY,J. TOXICOL. SCI. 18(3):11-19, 1993 > 0 > 0 > 0 > 0 > 558.47086 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 2 7 1 0 M END > ClC(=C(Cl)C=O)Cl > 3787-28-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 159.39844 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 M END > NC(=O)NN=CC(=O)O > 928-73-4 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 131.09009 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 F 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 N 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Fc1cnc2ccc3ccccc3c2c1 > 163275-65-8 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 0 > 197.20772 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > OC(=O)c1ccc(Cl)cc1Cl > 50-84-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.01146 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 5.0387 -1.3529 0.0000 N 0 0 6.3375 -0.6009 0.0000 C 0 0 7.3779 -1.1990 0.0000 O 0 0 6.3357 0.5991 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 2 0 18 19 1 0 19 20 2 0 20 8 1 0 20 11 1 0 9 21 2 0 21 5 1 0 M END > CC(=O)Nc1ccc2c(Cc3cc(NC(=O)C)ccc23)c1 > 304-28-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 280.32114 $$$$ SciTegic02060916132D 33 37 0 0 0 0 999 V2000 -5.6621 5.9755 0.0000 C 0 0 -5.6616 4.7755 0.0000 N 0 0 -6.7008 4.1753 0.0000 C 0 0 -4.3620 4.0248 0.0000 C 0 0 -4.3592 2.5248 0.0000 C 0 0 -3.0587 1.7773 0.0000 C 0 0 -1.7613 2.5296 0.0000 C 0 0 -1.7639 4.0297 0.0000 C 0 0 -3.0643 4.7773 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3384 1.3372 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 5.9034 2.5103 0.0000 C 0 0 7.1993 3.2675 0.0000 C 0 0 8.2420 2.6735 0.0000 O 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 0 17 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 14 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 3 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 26 1 0 32 33 2 3 33 10 1 0 33 23 1 0 M END > CN(C)c1ccc(cc1)C2CC3(C)C(CCC3(O)C=CCO)C4CCC5=CC(=O)CCC5=C24 > 97747-88-1 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 447.60897 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 9 1 0 14 15 1 0 10 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Cc1cnc2cc(C)c3c(nc(N)n3C)c2n1 > 95896-78-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26512 > CV1 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 7.7998 -2.9895 0.0000 C 0 0 6.7608 -3.5898 0.0000 O 0 0 8.8391 -3.5895 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 M END > CC(C)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O > 2752-54-7 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 19 84 > 0 > 0 > 0 > 0 > 334.19507 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(O)c(N)c1 > 95-84-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 123.15246 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Cl 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 3 1 0 M END > ClCC1=CC(=O)OC1 > 125973-99-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 132.54499 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -3.9034 4.9484 0.0000 Cl 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 8 1 0 M END > Nc1ccc(cc1)c2cc(Cl)c(N)c(Cl)c2 > 63390-11-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 253.1272 > CV3 $$$$ SciTegic02060916132D 75 83 0 0 0 0 999 V2000 6.5883 5.0050 0.0000 C 0 0 5.6652 4.2382 0.0000 O 0 0 5.9287 2.7676 0.0000 C 0 0 7.3248 2.2367 0.0000 C 0 0 7.5775 0.7573 0.0000 C 0 0 8.9848 0.2356 0.0000 C 0 0 9.9083 1.0017 0.0000 C 0 0 9.2375 -1.2438 0.0000 C 0 0 10.6447 -1.7655 0.0000 O 0 0 10.8975 -3.2449 0.0000 C 0 0 9.7413 -4.2007 0.0000 O 0 0 9.9909 -5.6798 0.0000 C 0 0 8.8322 -6.6337 0.0000 C 0 0 7.7082 -6.2133 0.0000 O 0 0 11.3966 -6.2032 0.0000 C 0 0 11.5963 -7.3865 0.0000 O 0 0 12.5528 -5.2475 0.0000 C 0 0 13.6774 -5.6662 0.0000 O 0 0 12.3032 -3.7684 0.0000 C 0 0 13.2281 -3.0039 0.0000 O 0 0 5.8880 1.5466 0.0000 O 0 0 4.7755 1.1532 0.0000 C 0 0 4.7755 -0.3256 0.0000 C 0 0 2.1842 -0.3256 0.0000 C 0 0 0.9632 -1.0039 0.0000 C 0 0 0.9632 -2.5641 0.0000 C 0 0 -0.3392 -3.3103 0.0000 C 0 0 -1.6280 -2.5641 0.0000 C 0 0 -2.8219 -3.3103 0.0000 C 0 0 -4.0972 -2.5641 0.0000 C 0 0 -4.0972 -1.0039 0.0000 C 0 0 -2.8219 -0.3256 0.0000 C 0 0 -1.6280 -1.0039 0.0000 C 0 0 -1.6087 0.1959 0.0000 C 0 0 -0.3392 -0.3256 0.0000 C 0 0 -0.3392 1.1532 0.0000 C 0 0 0.9632 1.8993 0.0000 C 0 0 2.1842 1.1532 0.0000 C 0 0 2.1929 2.3531 0.0000 C 0 0 3.4459 1.8993 0.0000 C 0 0 4.5177 2.9847 0.0000 C 0 0 4.1408 4.1239 0.0000 C 0 0 -5.3894 -3.3272 0.0000 O 0 0 -6.6971 -2.5909 0.0000 C 0 0 -6.7100 -1.0909 0.0000 O 0 0 -8.0154 -0.3520 0.0000 C 0 0 -8.0252 1.1488 0.0000 C 0 0 -6.9902 1.7562 0.0000 O 0 0 -9.3080 -1.1131 0.0000 C 0 0 -10.3523 -0.5220 0.0000 O 0 0 -9.2952 -2.6131 0.0000 C 0 0 -10.5869 -3.3772 0.0000 O 0 0 -11.8950 -2.6415 0.0000 C 0 0 -11.9089 -1.1414 0.0000 O 0 0 -13.2148 -0.4034 0.0000 C 0 0 -13.2255 1.0974 0.0000 C 0 0 -12.1910 1.7054 0.0000 O 0 0 -14.5069 -1.1654 0.0000 C 0 0 -15.5516 -0.5750 0.0000 O 0 0 -14.4930 -2.6653 0.0000 C 0 0 -15.5267 -3.2749 0.0000 O 0 0 -13.1872 -3.4033 0.0000 C 0 0 -13.1761 -4.6033 0.0000 O 0 0 -7.9898 -3.3519 0.0000 C 0 0 -7.9739 -4.8527 0.0000 O 0 0 -6.6668 -5.5901 0.0000 C 0 0 -5.3767 -4.8247 0.0000 O 0 0 -4.0688 -5.5590 0.0000 C 0 0 -3.0368 -4.9467 0.0000 C 0 0 -4.0508 -7.0589 0.0000 C 0 0 -3.0045 -7.6465 0.0000 O 0 0 -5.3408 -7.8244 0.0000 C 0 0 -5.3264 -9.0244 0.0000 O 0 0 -6.6487 -7.0900 0.0000 C 0 0 -7.6807 -7.7025 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 10 1 0 19 20 1 0 3 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 33 34 1 0 33 35 1 0 35 25 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 24 1 0 38 39 1 0 38 40 1 0 40 22 1 0 40 41 1 0 41 3 1 0 41 42 1 0 30 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 55 58 1 0 58 59 1 0 58 60 1 0 60 61 1 0 60 62 1 0 62 53 1 0 62 63 1 0 51 64 1 0 64 44 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 70 72 1 0 72 73 1 0 72 74 1 0 74 66 1 0 74 75 1 0 M END > COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O > 54522-53-1 > CCRIS > 0 > . > KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989 > 0 > 0 > 0 > 0 > 1079.22544 > CV4 $$$$ SciTegic02060916132D 36 39 0 0 0 0 999 V2000 -8.8548 -1.3566 0.0000 C 0 0 -7.8146 -0.7583 0.0000 O 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -10.4114 3.7406 0.0000 N 0 0 -11.7101 2.9885 0.0000 N 0 0 -13.0113 3.7363 0.0000 C 0 0 -14.3105 2.9865 0.0000 C 0 0 -15.6095 3.7366 0.0000 C 0 0 -15.6094 5.2366 0.0000 C 0 0 -16.6485 5.8367 0.0000 N 0 0 -14.3103 5.9865 0.0000 C 0 0 -13.0113 5.2364 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -7.8109 4.9426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 3 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 29 30 2 0 30 24 1 0 30 31 1 0 31 32 2 0 32 21 1 0 32 33 1 0 33 34 2 0 33 35 2 0 33 36 1 0 M END > COc1cc(N=Nc2ccc(N)cc2)c(C)cc1N=Nc3c(O)c4cc(N)ccc4cc3S(=O)(=O)O > 2945-96-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 506.53367 > CV4 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 6 13 1 0 13 14 2 0 M END > CCOC(=O)N(CCOC(=O)C)N=O > 62681-13-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 204.18058 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > Nc1c(Cl)cc(cc1N(=O)O)N(=O)O > 3531-19-9 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 221.59842 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.1346 -2.9835 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > Cc1cc2cc3ccccc3c4ccc5cccc1c5c24 > 16757-83-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 M END > CCOc1ccccc1N > 94-70-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 137.17904 > CV5 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 P 0 0 5.2024 -2.6932 0.0000 O 0 0 6.5256 -2.2578 0.0000 O 0 0 6.5270 -3.7586 0.0000 C 0 0 7.5664 -4.3583 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6060 -2.9986 0.0000 C 0 0 3.6472 -3.5953 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CCOP(=O)(OCC)OC(=CBr)c1ccc(Cl)cc1Cl > 33399-00-7 > CCRIS > 0 > BROMFENVP > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 404.02092 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6321 -2.2464 0.0000 C 0 0 -3.1114 -2.3441 0.0000 N 0 0 -3.4619 -3.8026 0.0000 C 0 0 -2.1831 -4.5866 0.0000 C 0 0 -1.0423 -3.6127 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 M END > O=C1NCCN1c2nccs2 > 10227-50-6 > CCRIS > 1 > BA-34357 > HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985 > 0 > 0 > 0 > 0 > 169.20428 > CV1 $$$$ SciTegic02060916132D 62 70 0 0 0 0 999 V2000 8.9530 4.3289 0.0000 C 0 0 8.0519 3.5364 0.0000 C 0 0 7.3326 2.1778 0.0000 C 0 0 5.6343 2.6973 0.0000 C 0 0 4.4955 2.2577 0.0000 C 0 0 5.3746 3.5364 0.0000 O 0 0 6.7732 3.0569 0.0000 C 0 0 4.4355 0.8591 0.0000 O 0 0 3.0170 0.3996 0.0000 C 0 0 2.1179 -0.8192 0.0000 C 0 0 0.6993 -0.3397 0.0000 C 0 0 -0.5994 -1.0989 0.0000 C 0 0 -0.5994 -2.6174 0.0000 C 0 0 -1.9181 -3.3566 0.0000 C 0 0 -3.2168 -2.6174 0.0000 C 0 0 -4.4955 -3.3566 0.0000 C 0 0 -5.8141 -2.6174 0.0000 C 0 0 -5.8141 -1.0989 0.0000 C 0 0 -4.4955 -0.3397 0.0000 C 0 0 -3.2168 -1.0989 0.0000 C 0 0 -3.2127 0.1011 0.0000 C 0 0 -1.9181 -0.3397 0.0000 C 0 0 -1.9181 1.1189 0.0000 C 0 0 -0.5994 1.8981 0.0000 C 0 0 0.6993 1.1189 0.0000 C 0 0 0.8277 2.3120 0.0000 C 0 0 2.1179 1.5984 0.0000 C 0 0 3.0170 2.8371 0.0000 C 0 0 2.6799 3.9888 0.0000 C 0 0 -7.1095 -3.3747 0.0000 O 0 0 -8.4138 -2.6322 0.0000 C 0 0 -8.4200 -1.1322 0.0000 O 0 0 -9.7221 -0.3874 0.0000 C 0 0 -9.7251 1.1134 0.0000 C 0 0 -8.6874 1.7161 0.0000 O 0 0 -11.0180 -1.1427 0.0000 C 0 0 -12.0597 -0.5469 0.0000 O 0 0 -11.0120 -2.6427 0.0000 C 0 0 -12.3071 -3.4010 0.0000 O 0 0 -13.6119 -2.6594 0.0000 C 0 0 -13.6190 -1.1594 0.0000 O 0 0 -14.9216 -0.4155 0.0000 C 0 0 -14.9256 1.0853 0.0000 C 0 0 -13.8883 1.6887 0.0000 O 0 0 -16.2171 -1.1716 0.0000 C 0 0 -17.2591 -0.5765 0.0000 O 0 0 -16.2100 -2.6716 0.0000 C 0 0 -17.2464 -3.2765 0.0000 O 0 0 -14.9074 -3.4155 0.0000 C 0 0 -14.9018 -4.6155 0.0000 O 0 0 -9.7099 -3.3874 0.0000 C 0 0 -9.7008 -4.8882 0.0000 O 0 0 -8.3969 -5.6316 0.0000 C 0 0 -7.1035 -4.8719 0.0000 O 0 0 -5.7988 -5.6122 0.0000 C 0 0 -4.7641 -5.0044 0.0000 C 0 0 -5.7876 -7.1121 0.0000 C 0 0 -4.7439 -7.7043 0.0000 O 0 0 -7.0810 -7.8718 0.0000 C 0 0 -7.0721 -9.0718 0.0000 O 0 0 -8.3856 -7.1315 0.0000 C 0 0 -9.4203 -7.7393 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 20 22 1 0 22 12 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 11 1 0 25 26 1 0 25 27 1 0 27 9 1 0 27 28 1 0 28 5 1 0 28 29 1 0 17 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 42 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 40 1 0 49 50 1 0 38 51 1 0 51 31 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 59 61 1 0 61 53 1 0 61 62 1 0 M END > CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O > 19083-00-2 > CCRIS > 0 > . > KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989 > 0 > 0 > 0 > 0 > 885.04298 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 3.8574 -1.6113 0.0000 O 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 1.4975 -3.0485 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Cl 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > OC1C(O)c2c(Cl)c3ccccc3cc2c4ccccc14 > 134109-01-6 > CCRIS > 0 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 0 > 296.74762 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 3.0102 3.7799 0.0000 N 0 0 4.1792 4.0510 0.0000 O 0 0 2.1912 4.6569 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1cc2cccc3ccc4ccc(c1c4c23)N(=O)O > 91254-92-1 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 265.26344 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 6.7073 -8.8766 0.0000 O 0 0 5.5329 -8.6298 0.0000 N 0 0 4.7323 -9.5237 0.0000 O 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Cl 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 10 2 0 20 13 1 0 7 21 1 0 21 22 2 0 22 4 1 0 M END > ON(=O)c1ccc(C=Nc2snc3c(Cl)cc(Cl)cc23)cc1 > 60877-85-2 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 354.21116 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 M END > OCc1c(cccc1N(=O)O)N(=O)O > 96839-34-8 > CCRIS > 0 > . > SAYAMA,M, MORI,M, SHIROKAWA,T, INOUE,M, MIYAHARA,T AND KOZUKA,H,MUTAGENICITY OF 2,6-DINITROTOLUENE AND ITS METABOLITES, AND THEIR RELATEDCOMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 226(3):181-184 , 1989 > 0 > 0 > 0 > 0 > 202.1647 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 6.2394 2.0997 0.0000 N 0 0 3.9000 -0.7508 0.0000 C 0 0 3.9000 -1.9508 0.0000 N 0 0 2.6000 3.0008 0.0000 C 0 0 2.6000 4.2008 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 3 0 4 7 1 0 7 8 3 0 3 9 1 0 9 10 3 0 M END > N#CC(=C(C#N)C#N)C#N > 670-54-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 128.091 > CV2 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9506 -0.8952 0.0000 O 0 0 -3.9141 -2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 F 0 0 2.5929 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 N 0 0 6.4907 1.4949 0.0000 C 0 0 7.5290 0.8932 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 F 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 16 1 0 15 23 1 0 23 24 1 0 23 25 2 0 25 3 1 0 25 11 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2cc(F)c(N3CCNC(C)C3)c(F)c12 > 98079-51-7 > CCRIS > 1 > LOMEFLOXA;NY-198;LOMEFLMES > ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC > 0 > 1 > 0 > 1 > 351.34786 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.8521 1.3675 0.0000 C 0 0 2.6600 1.2300 0.0000 C 0 0 1.8400 0.1800 0.0000 C 0 0 2.4000 -1.0600 0.0000 C 0 0 1.7400 -2.2000 0.0000 C 0 0 0.1400 -2.2000 0.0000 C 0 0 -0.3916 -3.2758 0.0000 C 0 0 -0.7700 -1.0100 0.0000 C 0 0 -2.5000 -1.0100 0.0000 C 0 0 -2.5000 0.6900 0.0000 C 0 0 -2.1855 1.8480 0.0000 C 0 0 -3.6581 0.3757 0.0000 C 0 0 -0.7700 0.6900 0.0000 C 0 0 0.1100 1.7500 0.0000 C 0 0 1.5800 2.1000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 8 1 0 13 14 1 0 14 15 1 0 15 2 1 0 M END > CC1=CCCC(=C)C2CC(C)(C)C2CC1 > 87-44-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 204.35106 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -1.5071 3.1728 0.0000 O 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -3.8367 1.8573 0.0000 O 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > OC1C(O)c2c3ccccc3cc4ccc5cccc1c5c24 > 64283-13-2 > GENETOX > 1 > . > CANCER RES 37:1757-1762,1977 > 0 > 1 > 0 > 1 > 286.32395 > CV4 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 S 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 S 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > CCOP(=S)(OCC)OCCSCC > 8065-48-3 > EPA3 > 1 > DEMETON > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 258.33842 > CV1 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 N 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -5.1924 6.0070 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 -6.4915 3.7571 0.0000 C 0 0 -5.1925 3.0070 0.0000 C 0 0 -7.7897 3.0040 0.0000 N 0 0 -7.7876 1.5032 0.0000 N 0 0 -9.0858 0.7501 0.0000 C 0 0 -10.3850 1.5001 0.0000 C 0 0 -11.6840 0.7501 0.0000 C 0 0 -11.6840 -0.7499 0.0000 C 0 0 -12.7232 -1.3499 0.0000 N 0 0 -10.3850 -1.4999 0.0000 C 0 0 -9.0859 -0.7499 0.0000 C 0 0 -8.0467 -1.3499 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 5 24 1 0 24 25 1 0 24 26 2 0 26 2 1 0 M END > Nc1ccc(N=Nc2cccc(c2)N=Nc3ccc(N)cc3N)c(N)c1 > 10114-58-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 346.38912 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > CC(=O)C(Cl)(Cl)Cl > 918-00-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 161.41432 > CV1 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -4.9485 -5.8369 0.0000 O 0 0 -2.6108 -5.9949 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 C 0 0 -5.1992 -2.9856 0.0000 C 0 0 -5.1958 -1.7856 0.0000 C 0 0 -6.2403 -3.5823 0.0000 C 0 0 -6.2366 -2.3825 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 12 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 6 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > Cc1cc(O)c(cc1Sc2cc(c(O)cc2C)C(C)(C)C)C(C)(C)C > 96-69-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 358.53739 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 N 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > NC1c2ccccc2c3ccccc13 > 525-03-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 181.23314 > CV4 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 2 1 0 M END > Cc1c[nH]cn1 > 822-36-6 > VITIC > 0 > MEIMIDAZ4 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 82.10384 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 M END > CCCCC(CC)CN > NOCAS_M398 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 129.24315 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.3408 -4.2142 0.0000 C 0 0 1.8408 -4.2089 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 5 1 0 M END > C(C1CO1)c2ccc(Cc3ccccc3)cc2 > NOCAS_M95 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 224.29764 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -4.9497 0.8990 0.0000 N 0 0 -3.9106 1.4992 0.0000 S 0 0 -3.9112 2.6992 0.0000 O 0 0 -4.9500 2.0989 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 S 0 0 0.2433 2.0726 0.0000 O 0 0 2.3495 2.0727 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 7 1 0 12 13 2 0 12 14 2 0 8 15 1 0 15 16 2 0 16 5 1 0 16 17 1 0 M END > NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1Cl > 58-94-6 > VITIC > 0 > CHLOROTHI;CHLOROTNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 295.72323 > CV1 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 4 1 0 23 18 1 0 M END > O1C2C1c3c(c4ccccc24)c5ccccc5c6ccccc36 > NOCAS_M255 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 294.34596 > CV1 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 0.0804 1.6541 0.0000 C 0 0 -0.2503 0.5006 0.0000 C 0 0 0.7018 -0.2297 0.0000 C 0 0 -1.3312 1.0695 0.0000 C 0 0 -2.4462 0.5689 0.0000 C 0 0 -3.0606 -0.5006 0.0000 C 0 0 -1.9228 0.0000 0.0000 C 0 0 -1.5588 2.2756 0.0000 C 0 0 -0.8192 -0.6144 0.0000 C 0 0 -0.4397 -1.7528 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 7 9 1 0 9 2 1 0 9 10 2 0 M END > CC1(C)C2CCC(C2)C1=C > 79-92-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.23404 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 0 M END > CC(C)C1CCC(C)CC1=O > NOCAS_M289 > EPA1 > 1 > MENTHONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 154.24931 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -4.9447 3.6050 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 M END > CC(=O)Nc1ccc2cccnc2c1 > 36164-42-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 186.20989 > CV2 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 5.2400 -0.9019 0.0000 O 0 0 4.0400 -0.9100 0.0000 C 0 0 2.8800 -2.2900 0.0000 C 0 0 1.6100 -1.7000 0.0000 C 0 0 0.2600 -2.4400 0.0000 C 0 0 -1.0700 -1.6800 0.0000 C 0 0 -2.4100 -2.4400 0.0000 C 0 0 -3.7400 -1.6800 0.0000 C 0 0 -3.7400 -0.1600 0.0000 C 0 0 -2.4100 0.5900 0.0000 C 0 0 -2.4100 2.1100 0.0000 C 0 0 -1.0700 2.8700 0.0000 C 0 0 0.2600 2.1100 0.0000 C 0 0 1.4700 2.7600 0.0000 C 0 0 2.7700 2.0600 0.0000 C 0 0 2.7700 0.5600 0.0000 C 0 0 1.5900 -0.1700 0.0000 C 0 0 0.2600 0.5900 0.0000 C 0 0 -1.0700 -0.1600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 2 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 13 1 0 18 19 2 0 19 6 1 0 19 10 1 0 M END > OC1Cc2cc3cccc4ccc5ccc1c2c5c34 > NOCAS_M92 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28727 > CV3 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2297 -5.4127 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -8.8387 0.8872 0.0000 C 0 0 -7.8024 2.6887 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 12 21 1 0 21 22 2 0 22 9 1 0 M END > CC(C)CCC(C)Nc1ccc(NC(C)CCC(C)C)cc1 > NOCAS_M374 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 304.51324 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 5 2 0 14 8 1 0 M END > CC(=O)Nc1snc2ccc(Cl)cc12 > 91991-18-3 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 226.68268 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > OC(=O)c1cc(Cl)cc(Cl)c1 > 51-36-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.01146 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > ClC(=C)C=C > 126-99-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 88.5355 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 O 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9005 5.2525 0.0000 C 0 0 -4.6487 6.4612 0.0000 C 0 0 -3.1487 6.4590 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 M END > Cc1ccc(cc1)S(=O)(=O)OCC2CO2 > 70987-78-9 > CCRIS > 1 > . > SINSHEIMER,JE, CHEN,R, DAS,SK, HOOBERMAN,BH, OSORIO,S AND YOU,Z, THEGENOTOXICITY OF ENANTIOMERIC ALIPHATIC EPOXIDES, MUTAT. RES. 298(3):197-206,1993 > 0 > 0 > 0 > 1 > 228.26488 > CV1 $$$$ SciTegic02060916132D 42 43 0 0 0 0 999 V2000 16.8968 0.4772 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 18.2002 -1.4705 0.0000 C 0 0 19.4989 -0.7183 0.0000 C 0 0 20.8002 -1.4660 0.0000 C 0 0 22.0989 -0.7138 0.0000 C 0 0 22.0968 0.4862 0.0000 C 0 0 23.4002 -1.4615 0.0000 C 0 0 24.6988 -0.7092 0.0000 C 0 0 26.0001 -1.4570 0.0000 C 0 0 26.0002 -2.9570 0.0000 C 0 0 24.9610 -3.5571 0.0000 C 0 0 27.2993 -3.7070 0.0000 C 0 0 27.2993 -4.9070 0.0000 O 0 0 28.5983 -2.9569 0.0000 C 0 0 28.5983 -1.4569 0.0000 C 0 0 27.2992 -0.7070 0.0000 C 0 0 26.2461 -0.1317 0.0000 C 0 0 28.3523 -0.1316 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 16 1 0 23 24 1 0 23 25 1 0 2 26 1 0 26 27 2 3 27 28 1 0 28 29 2 3 29 30 1 0 29 31 1 0 31 32 2 3 32 33 1 0 33 34 2 3 34 35 1 0 34 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 33 1 0 40 41 1 0 40 42 1 0 M END > CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)C=CC=C(C)C=CC2=C(C)C(=O)CCC2(C)C > 514-78-3 > CCRIS > 0 > CANTHAXAN > AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992 > 0 > 1 > 0 > 0 > 564.83967 > CV2 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4965 5.2441 0.0000 N 0 0 -5.4564 5.8426 0.0000 O 0 0 -7.5347 5.8458 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 19 21 1 0 21 22 2 0 21 23 1 0 M END > Cc1ccc(cc1N(=O)O)N=N(O)c2ccc(C)c(c2)N(=O)O > 5679-89-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 322.31651 > CV4 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -6.5050 5.2446 0.0000 C 0 0 -7.8065 5.9905 0.0000 C 0 0 -9.1031 5.2364 0.0000 C 0 0 -9.0983 3.7364 0.0000 C 0 0 -7.7969 2.9905 0.0000 C 0 0 -10.4052 5.9826 0.0000 C 0 0 -10.4124 7.4827 0.0000 C 0 0 -11.7150 8.2265 0.0000 C 0 0 -13.0105 7.4703 0.0000 C 0 0 -14.0525 8.0653 0.0000 N 0 0 -13.0033 5.9703 0.0000 C 0 0 -11.7007 5.2265 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 M END > Nc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(N)cc4 > 53693-67-7 > CCRIS > 0 > . > WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985 > 0 > 1 > 0 > 0 > 336.429 > CV5 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 0.2606 0.1503 0.0000 O 0 0 0.2609 1.3502 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 S 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 15.3390 1.3502 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 M END > CS(=O)(=O)OCCCNCCCOS(=O)(=O)C > 32784-82-0 > EPA1 > 1 > 864-T;IMPROSULF > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 289.36955 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > COc1nsc2ccc(cc12)N(=O)O > 64099-26-9 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 212.22572 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 M END > C=CC=C > 106-99-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 54.09044 > TRAIN $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1ccc(c(c1)N(=O)O)N(=O)O > 610-39-9 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 186.16529 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.8608 1.3502 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 M END > CC(=O)CC(C)(C)NC(=O)C=C > 2873-97-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 169.2209 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 O 0 0 4.1277 -4.3539 0.0000 P 0 0 3.3299 -5.2503 0.0000 S 0 0 4.6068 -5.8069 0.0000 O 0 0 3.6081 -6.9272 0.0000 C 0 0 3.9839 -8.0669 0.0000 C 0 0 3.6552 -2.9294 0.0000 S 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 15 1 0 M END > CCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12 > 2310-17-0 > EPA1 > 0 > PHOSALONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 367.80856 > CV5 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 O 0 0 2.8608 1.3502 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 10.3999 -1.2000 0.0000 C 0 0 9.0968 2.2508 0.0000 C 0 0 8.0568 2.8494 0.0000 C 0 0 10.1350 2.8526 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 10 14 1 0 14 15 1 0 14 16 1 0 M END > CCOP(=O)(C)SCCN(C(C)C)C(C)C > 50782-69-9 > CCRIS > 0 > VX > GOLDMAN,M, ROSENBLATT,LS, WILSON,BW, KAWAKAMI,TG, CULBERTSON,MR,SCHREIDER,JP, REMSEN,JF AND SHIFRINE,M, TOXICITY STUDIES ON AGENT VX, GOV. REP.ANNOUNCE. INDEX (U.S.) 89(8):1-251, 1989 > 0 > 1 > 0 > 1 > 267.3684 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -0.2688 5.8520 0.0000 O 0 0 -2.6078 5.9988 0.0000 C 0 0 -3.6460 5.3969 0.0000 C 0 0 -2.6103 7.1988 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 5 13 2 0 13 14 1 0 14 15 2 0 15 3 1 0 15 16 1 0 M END > COc1cc(CNC(=O)C(C)Br)ccc1O > 142713-64-2 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONE LLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992 > 0 > 0 > 0 > 1 > 288.13775 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 S 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 2 1 0 M END > CN1CSC(=S)N(C)C1 > 533-74-4 > EPA3 > 1 > DAZOMET > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 162.2763 > CV5 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5951 3.0039 0.0000 N 0 0 1.5548 3.6021 0.0000 O 0 0 3.8933 3.7570 0.0000 C 0 0 5.1925 3.0071 0.0000 C 0 0 6.4915 3.7571 0.0000 C 0 0 6.4914 5.2571 0.0000 C 0 0 5.1924 6.0071 0.0000 C 0 0 3.8933 5.2570 0.0000 C 0 0 2.8541 5.8570 0.0000 C 0 0 5.1954 7.5079 0.0000 N 0 0 6.2355 8.1065 0.0000 O 0 0 4.1572 8.1097 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 18 21 1 0 21 22 2 0 21 23 1 0 M END > Cc1c(cccc1N(=O)O)N=N(O)c2cccc(c2C)N(=O)O > 5806-00-8 > CCRIS > 0 > . > SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUND S, XENOBIOTICA 22(6):633-640, 1992 > 0 > 0 > 0 > 0 > 322.31651 > CV5 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.1871 -2.1384 0.0000 O 0 0 2.7771 -1.0106 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.7425 0.1385 0.0000 C 0 0 5.2196 -0.1229 0.0000 C 0 0 6.1845 1.0255 0.0000 C 0 0 5.6723 2.4354 0.0000 C 0 0 6.4442 3.3542 0.0000 Cl 0 0 4.1953 2.6968 0.0000 C 0 0 3.2304 1.5483 0.0000 C 0 0 1.7949 -2.1837 0.0000 C 0 0 2.2059 -3.3111 0.0000 Cl 0 0 1.0242 -3.1035 0.0000 Cl 0 0 0.6130 -1.9763 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 2 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl > 115-32-2 > VITIC > 0 > DICOFOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 370.48565 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 4 8 1 0 8 9 2 0 M END > C=CCN(CC=C)N=O > 16338-97-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 126.1564 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > OCc1ccc(F)cc1 > 459-56-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 126.12828 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 3 1 0 11 12 1 0 M END > COc1cc(Cl)c(OC)cc1Cl > 2675-77-6 > VITIC > 1 > CHLORONEB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 207.05391 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 M END > CN(C)CCN(C)C > 110-18-9 > VITIC > 0 > DR9807509 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 116.20464 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 -2.1321 -5.3933 0.0000 O 0 0 -1.3206 -4.5093 0.0000 C 0 0 0.1436 -4.8351 0.0000 C 0 0 0.5034 -5.9799 0.0000 Br 0 0 1.1579 -3.7301 0.0000 C 0 0 0.7080 -2.2991 0.0000 C 0 0 -0.7562 -1.9732 0.0000 C 0 0 -1.7705 -3.0783 0.0000 C 0 0 -2.9418 -2.8176 0.0000 Br 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 S 0 0 0.8955 2.0810 0.0000 O 0 0 2.8908 1.4370 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Br 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Br 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Br 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Br 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1750 -1.4834 0.0000 C 0 0 3.6670 -2.9004 0.0000 C 0 0 5.1402 -3.1828 0.0000 C 0 0 5.5339 -4.3164 0.0000 Br 0 0 6.1214 -2.0481 0.0000 C 0 0 7.2999 -2.2740 0.0000 O 0 0 5.6293 -0.6311 0.0000 C 0 0 6.4142 0.2766 0.0000 Br 0 0 4.1561 -0.3488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 2 0 24 10 1 0 24 15 1 0 10 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 2 0 33 25 1 0 M END > Oc1c(Br)cc(cc1Br)C2(OS(=O)(=O)c3c(Br)c(Br)c(Br)c(Br)c23)c4cc(Br)c(O)c(Br)c4 > 4430-25-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 985.54494 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > NCC(=O)Nc1ccccc1 > 4801-39-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 150.1778 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.6781 0.9984 0.0000 O 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.6412 -1.4915 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 5 1 0 19 9 1 0 17 20 2 0 20 10 1 0 20 13 1 0 6 21 1 0 21 2 1 0 21 22 1 0 M END > OC1C=Cc2c(ccc3c4C=Cc5cccc(cc23)c45)C1O > 93673-37-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 286.32396 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6380 -2.1004 0.0000 N 0 0 2.5988 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 3 0 M END > N#Cc1cccc(c1)C#N > 626-17-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 128.13076 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > O(c1ccccc1)c2ccccc2 > 101-84-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 170.2072 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc2[nH]ccc2c1 > 6146-52-7 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 1 > 0 > 0 > 164.16131 > CV3 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 7.7998 -2.9895 0.0000 C 0 0 6.7608 -3.5898 0.0000 O 0 0 8.8391 -3.5895 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 M END > CC(C)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O > 66789-78-4 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984 > 0 > 0 > 0 > 0 > 368.64014 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.4939 0.7411 0.0000 N 0 0 -6.4903 -0.4589 0.0000 O 0 0 -7.5351 1.3377 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 13 15 1 0 15 16 2 0 15 17 1 0 M END > Nc1ccc(cc1)c2ccc(N)c(c2)N(=O)O > 61841-39-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 231.25052 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3440 -4.3479 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5951 3.0039 0.0000 C 0 0 2.5934 4.2039 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 2 0 3 11 1 0 11 12 2 3 12 13 2 0 M END > Cc1c(cccc1N=C=O)N=C=O > 91-08-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 174.15614 > TRAIN $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.5075 1.7075 0.0000 O 0 0 -4.3418 1.9923 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 6 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > OCc1ccc2ccc3cccc4ccc1c2c34 > 24463-15-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 232.27657 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -6.4280 2.1029 0.0000 Cl 0 0 -5.3923 1.4967 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 7 1 0 19 21 1 0 21 9 1 0 21 22 2 0 22 12 1 0 22 16 1 0 M END > ClCc1cccc2cc3ccc4cccc5ccc(c12)c3c45 > 86803-19-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.78091 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 2 0 16 17 1 0 17 4 1 0 17 18 2 0 18 1 1 0 M END > c1ccc2cc3c(ccc4ccccc34)cc2c1 > 56-55-3 > VITIC > 1 > BENZANTHR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 228.28788 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.1110 2.8029 0.0000 O 0 0 -2.1454 2.1947 0.0000 N 0 0 -3.1892 2.7868 0.0000 O 0 0 -2.1332 0.6928 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 9 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1cccc2c(cc3ccccc3c12)N(=O)O > 159092-75-8 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25608 > CV4 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -10.3993 3.0007 0.0000 C 0 0 -11.6967 3.7552 0.0000 C 0 0 -12.7382 3.1591 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 19 23 1 0 23 24 1 0 24 25 1 0 M END > OCCNc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO > 120404-27-5 > CCRIS > 0 > . > SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989 > 0 > 0 > 0 > 1 > 344.40815 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 -2.5996 2.7004 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > Cc1ccc(cc1)C(C)(C)O > 1197-01-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.21756 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.0337 -3.6184 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1749 2.6315 0.0000 C 0 0 3.6243 2.9682 0.0000 O 0 0 3.7308 4.4645 0.0000 C 0 0 5.0039 5.2543 0.0000 C 0 0 6.0620 4.6881 0.0000 O 0 0 2.3406 5.0280 0.0000 C 0 0 2.0517 6.1927 0.0000 O 0 0 1.3751 3.8801 0.0000 C 0 0 0.1776 3.9578 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 11 1 0 18 19 1 0 10 20 1 0 20 7 1 0 20 21 2 0 21 2 1 0 M END > Nc1nc(NO)c2ncn(C3OC(CO)C(O)C3O)c2n1 > 7269-58-1 > CCRIS > 1 > . > MCCARTNEY,M, MCCOY,EC, ROSENKRANZ,HS AND GINER-SOROLLA,A, CARCINOGENICN-HYDROXYLAMINOPURINE DERIVATIVES DO NOT ACT AS BASE ANALOG MUTAGENS INSALMONELLA TYPHIMURIUM, MUTAT. RES. 144(4):231-237, 1985 > 0 > 1 > 0 > 1 > 298.25536 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > ON(=O)c1ccc(cc1)S(=O)(=O)O > 138-42-1 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 205.18848 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5568 -2.4023 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M END > CC(N)(Cc1ccc(O)c(O)c1)C(=O)O > 41372-08-1 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 211.21452 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > ClCc1ccccn1 > 6959-47-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 127.57154 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 4.2111 1.3664 0.0000 O 0 0 2.7248 1.2135 0.0000 C 0 0 3.6065 0.0000 0.0000 C 0 0 2.7248 -1.2135 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.2322 -3.0307 0.0000 C 0 0 1.6025 -3.6408 0.0000 C 0 0 1.7596 -5.1323 0.0000 C 0 0 3.1299 -5.7425 0.0000 C 0 0 4.3435 -4.8609 0.0000 C 0 0 5.7138 -5.4710 0.0000 C 0 0 6.9273 -4.5894 0.0000 C 0 0 6.7706 -3.0976 0.0000 C 0 0 5.4003 -2.4874 0.0000 C 0 0 4.1867 -3.3691 0.0000 C 0 0 2.8161 -2.7592 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > O1C2C1c3c4c2cccc4cc5ccc6ccccc6c35 > 93673-33-7 > CCRIS > 1 > . > BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 19 87 > 0 > 1 > 0 > 1 > 268.30867 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(=O)C=Cc1ccccc1 > 122-57-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 146.1858 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.5205 -6.1100 0.0000 C 0 0 -2.0570 -7.5366 0.0000 S 0 0 -0.5570 -7.5366 0.0000 C 0 0 -0.0934 -6.1100 0.0000 C 0 0 0.3262 -8.7469 0.0000 N 0 0 1.5194 -8.6198 0.0000 O 0 0 -0.1600 -9.8440 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 12 1 0 15 17 1 0 17 18 2 0 17 19 1 0 M END > CCc1ccccc1NC(=O)c2csc(c2)N(=O)O > 146795-33-7 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 278.32685 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 Cl 0 0 -2.5984 -2.7004 0.0000 Cl 0 0 -3.6377 -2.1009 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > Clc1cccc(n1)C(Cl)(Cl)Cl > 1929-82-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 230.90672 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 3 0 M END > NC(=N)NC#N > 461-58-5 > EPA1 > 1 > DR9701836 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 84.07996 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 M END > CN(C)CCO > 108-01-0 > VITIC > 0 > DEANOL;DEANOLHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 89.13624 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 M END > CCCCCOc1ccc(cc1)N=O > 100690-33-3 > CCRIS > 1 > . > GUPTA,RL, DEY,DK AND JUNEJA,TR, STRUCTURE-MUTAGENICITY RELATIONSHIPSWITHIN A SERIES OF PARA-ALKOXYNITROSOBENZENES, TOXICOL. LETT. 28(2-3):125-132,1985 > 0 > 1 > 0 > 1 > 193.24229 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc(NCCCl)cc1 > 39179-91-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 169.65127 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Cc1ccccc1O > 95-48-7 > VITIC > 0 > CRESOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 108.13782 $$$$ SciTegic02060916132D 23 22 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 P 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 Br 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 Br 0 0 6.4760 -0.7669 0.0000 O 0 0 6.4773 -2.2677 0.0000 C 0 0 5.1786 -3.0200 0.0000 C 0 0 5.1798 -4.5208 0.0000 C 0 0 6.2197 -5.1196 0.0000 Br 0 0 3.8812 -5.2731 0.0000 C 0 0 3.8821 -6.4731 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 8 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 M END > BrCC(Br)CCOP(=O)(OCCC(Br)CBr)OCCC(Br)CBr > 111712-49-3 > CCRIS > 0 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 1 > 0 > 1 > 739.6905 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -6.3812 2.8952 0.0000 C 0 0 -6.4761 1.6989 0.0000 O 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 N 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 8 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > COc1ccc2nc3c(cc2c1)c4cccc5cccc3c45 > 132297-89-3 > CCRIS > 1 > . > RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993 > 0 > 1 > 0 > 0 > 283.32331 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 3 0 M END > ClC(Cl)(Cl)C#N > 545-06-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 144.3871 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 2 1 0 13 6 2 0 M END > Oc1cccc2C(=O)C=CC(=O)c12 > 481-39-0 > EPA1 > 1 > JUGLONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 174.15284 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 2.7896 -2.1497 0.0000 O 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 M END > ON(=O)c1ccc2OC(=O)c3ccccc3c2c1 > 6623-66-1 > CCRIS > 1 > . > WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 243.21485 > CV4 $$$$ SciTegic02060916132D 34 37 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 N 0 0 6.3215 1.3677 0.0000 O 0 0 7.0552 2.6770 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 9.3208 1.4068 0.0000 C 0 0 10.8207 1.4240 0.0000 C 0 0 11.5558 2.7315 0.0000 C 0 0 10.7910 4.0219 0.0000 C 0 0 9.2911 4.0047 0.0000 C 0 0 8.5286 5.2974 0.0000 N 0 0 9.1182 6.3426 0.0000 O 0 0 7.3286 5.2858 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 5.5991 -4.6533 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 3.3333 -5.2502 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 11 25 1 0 25 7 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 30 32 1 0 32 33 2 0 33 27 1 0 33 34 1 0 M END > ON(=O)c1ccc2c(c1)nc(C=NOCc3ccccc3N(=O)O)n2Cc4ccc(Cl)cc4Cl > 150445-98-0 > CCRIS > 1 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 504.32276 > CV3 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -1.7892 -1.0330 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 0.0000 2.0660 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 M END > CC1OC1C > 21490-63-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 72.10571 > CV3 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Cl 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.9082 3.7448 0.0000 C 0 0 -3.9127 4.9448 0.0000 Cl 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 1 0 14 15 1 0 15 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 M END > NC(Cc1ccc(cc1)N(CCCl)CCCl)C(=O)O > 148-82-3 > EPA3 > 1 > MEDPHALAN > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 305.20022 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 C 0 0 -4.3418 1.9923 0.0000 C 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > CC(O)c1ccc2ccc3cccc4ccc1c2c34 > NOCAS_M190 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 246.30316 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Oc1ncc(F)c(O)n1 > 51-21-8 > EPA2 > 0 > FLUOROURA;FURACILNA;FLUORTROM > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 130.07722 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > CCCCSCCC(N)C(=O)O > 3343-64-4 > CCRIS > 0 > . > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 191.29108 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N > 82-28-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 237.25333 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4991 0.0000 S 0 0 4.9322 0.8997 0.0000 O 0 0 3.8923 2.6991 0.0000 O 0 0 4.9316 2.0996 0.0000 O 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.3272 -3.6028 0.0000 O 0 0 -0.2489 -3.5938 0.0000 O 0 0 -3.9122 1.4966 0.0000 N 0 0 -4.9506 0.8952 0.0000 O 0 0 -3.9141 2.6966 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 5 16 1 0 16 17 2 0 16 18 1 0 3 19 1 0 19 20 2 0 19 21 1 0 M END > Oc1c(cc(c2ccc(cc12)S(=O)(=O)O)N(=O)O)N(=O)O > 483-84-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 318.26 > CV2 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 S 0 0 0.0517 2.0860 0.0000 O 0 0 -2.0537 2.0926 0.0000 O 0 0 -3.6187 -1.4919 0.0000 C 0 0 -4.6549 -0.8867 0.0000 O 0 0 -3.6267 -2.9927 0.0000 N 0 0 -4.9300 -3.7369 0.0000 C 0 0 -4.9402 -5.2369 0.0000 C 0 0 -6.2443 -5.9781 0.0000 C 0 0 -7.5383 -5.2194 0.0000 C 0 0 -7.5281 -3.7194 0.0000 C 0 0 -6.2240 -2.9782 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 2 1 0 11 12 2 0 11 13 2 0 3 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc3ccccn3 > 59804-37-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 337.37414 > CV5 $$$$ SciTegic02060916132D 38 41 0 0 0 0 999 V2000 -6.2308 3.6061 0.0000 C 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 N 0 0 -6.4976 0.7577 0.0000 C 0 0 -7.5349 1.3610 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1928 3.0040 0.0000 C 0 0 6.2308 3.6061 0.0000 C 0 0 6.4976 0.7577 0.0000 C 0 0 7.5349 1.3610 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 0.0046 -3.0009 0.0000 C 0 0 -1.2951 -3.7500 0.0000 C 0 0 -1.2962 -5.2500 0.0000 C 0 0 0.0023 -6.0009 0.0000 C 0 0 1.3019 -5.2519 0.0000 C 0 0 1.3030 -3.7519 0.0000 C 0 0 2.6033 -3.0024 0.0000 S 0 0 3.6425 -3.6025 0.0000 O 0 0 2.6037 -2.0024 0.0000 O 0 0 3.6427 -2.4027 0.0000 O 0 0 0.0012 -7.5017 0.0000 S 0 0 -1.0381 -8.1016 0.0000 O 0 0 1.0402 -8.1022 0.0000 O 0 0 0.0009 -8.7017 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 14 20 1 0 20 21 2 3 21 11 1 0 21 22 1 0 22 23 1 0 23 9 1 0 23 24 2 0 24 6 1 0 10 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 28 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 M END > CCN(CC)c1ccc2C(=C3C=CC(=N(CC)CC)C=C3Oc2c1)c4ccc(cc4S(=O)(=O)O)S(=O)(=O)O > 3520-42-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 560.68217 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 -3.0925 -0.3137 0.0000 C 0 0 -2.0662 0.3081 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 -1.3001 1.6359 0.0000 C 0 0 -1.3009 2.8359 0.0000 O 0 0 -2.3391 1.0355 0.0000 N 0 0 1.3000 1.6354 0.0000 C 0 0 1.2999 2.8354 0.0000 O 0 0 2.6000 0.8854 0.0000 O 0 0 3.6394 1.4851 0.0000 C 0 0 -0.7667 -1.9439 0.0000 C 0 0 0.2728 -2.5435 0.0000 C 0 0 -1.8055 -2.5446 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 3 13 1 0 13 14 1 0 13 15 1 0 M END > CCC1(OC1(C(=O)N)C(=O)OC)C(C)O > 142438-72-0 > CCRIS > 0 > . > KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992 > 0 > 0 > 0 > 1 > 217.21909 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.6024 7.2012 0.0000 N 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 > 80-08-0 > VITIC > 0 > DAPSONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 248.30087 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 5.0406 -2.5529 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 13 8 1 0 10 14 1 0 14 15 2 0 14 16 1 0 6 17 2 0 17 2 1 0 M END > Oc1ccc2c(Cc3cc(ccc23)N(=O)O)c1 > 6633-40-5 > CCRIS > 1 > . > CUI,XS, BERGMAN,J AND MOLLER,L, PRENEOPLASTIC LESIONS, DNA ADDUCTFORMATION AND MUTAGENICITY OF 5-,7- AND 9-HYDROXY-2-NITROFLUORENE, METABOLITESOF THE AIR POLLUTANT 2-NITROFLUORENE, MUTAT. RES. 369(3-4 ):147-156,1996 > 0 > 1 > 0 > 0 > 229.23134 > CV3 $$$$ SciTegic02060916132D 56 61 0 0 0 0 999 V2000 -15.3412 8.1005 0.0000 N 0 0 -14.3021 7.5004 0.0000 C 0 0 -14.3023 6.0004 0.0000 C 0 0 -13.0033 5.2502 0.0000 C 0 0 -11.7041 6.0000 0.0000 C 0 0 -10.4060 5.2468 0.0000 N 0 0 -10.4083 3.7459 0.0000 N 0 0 -9.1101 2.9927 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.8942 1.4964 0.0000 N 0 0 5.1929 0.7441 0.0000 N 0 0 6.4942 1.4919 0.0000 C 0 0 7.7933 0.7419 0.0000 C 0 0 9.0923 1.4919 0.0000 C 0 0 9.0923 2.9919 0.0000 C 0 0 7.7933 3.7419 0.0000 C 0 0 6.4943 2.9919 0.0000 C 0 0 10.3906 3.7449 0.0000 N 0 0 10.3885 5.2457 0.0000 N 0 0 11.6867 5.9988 0.0000 C 0 0 12.9858 5.2488 0.0000 C 0 0 14.2849 5.9988 0.0000 C 0 0 14.2849 7.4988 0.0000 C 0 0 15.3241 8.0988 0.0000 N 0 0 12.9858 8.2488 0.0000 C 0 0 11.6868 7.4988 0.0000 C 0 0 10.6476 8.0989 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 -11.7040 7.5000 0.0000 C 0 0 -10.6647 8.0999 0.0000 N 0 0 -13.0029 8.2502 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 28 31 1 0 31 32 2 3 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 36 38 1 0 38 39 2 0 39 33 1 0 39 40 1 0 22 41 2 0 41 42 1 0 42 43 2 0 43 19 1 0 43 44 1 0 44 45 2 0 45 16 1 0 45 46 1 0 46 47 2 0 46 48 2 0 46 49 1 0 41 50 1 0 50 51 2 0 50 52 2 0 50 53 1 0 5 54 1 0 54 55 1 0 54 56 2 0 56 2 1 0 M END > Nc1ccc(N=Nc2ccc(cc2)N=Nc3c(N)c4c(O)c(N=Nc5ccc(cc5)N=Nc6ccc(N)cc6N)c(cc4cc3S(=O)(=O)O)S(=O)(=O)O)c(N)c1 > 6428-31-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 795.80696 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -2.2146 3.5924 0.0000 O 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 -3.1867 -3.0738 0.0000 N 0 0 -4.3557 -3.3450 0.0000 O 0 0 -2.3677 -3.9508 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 17 12 1 0 17 18 2 0 18 5 1 0 18 9 1 0 8 19 1 0 19 20 2 0 19 21 1 0 M END > OC1C(O)c2ccc(c3ccc4cccc1c4c23)N(=O)O > 86674-50-2 > CCRIS > 1 > . > EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986 > 0 > 1 > 0 > 0 > 283.27871 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.8550 3.0181 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 -1.7832 1.7988 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 2 1 0 M END > Cc1nc2ccc3ccc4ccc(O)cc4c3c2[nH]1 > 98033-26-2 > CCRIS > 1 > . > FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER > 0 > 1 > 0 > 1 > 248.27927 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 1 1 0 9 4 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > o1c(nc2ccccc12)c3ccccc3 > 833-50-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 195.21666 > CV2 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 0.2561 -5.8559 0.0000 C 0 0 1.2951 -5.2556 0.0000 C 0 0 2.3344 -5.8556 0.0000 C 0 0 1.2956 -3.7547 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 2.8509 -5.8560 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CC(C)ON(OC(=O)C)C(=O)c1ccccc1 > 139259-64-6 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 237.2518 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CC(C)c1cc(ccc1N)c2ccccc2 > 127502-69-6 > CCRIS > 1 > . > GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTA T. RES. 498(1-2):19-37,2001 > 0 > 1 > 0 > 1 > 211.30218 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -4.1791 3.1465 0.0000 Cl 0 0 -4.1318 1.9474 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 12 1 0 21 22 2 0 22 5 1 0 22 9 1 0 M END > ClCc1cc2cccc3ccc4cc5ccccc5c1c4c23 > 94500-54-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.78091 > CV3 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 6.3711 -2.8886 0.0000 C 0 0 6.0065 -1.7453 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 1 0 20 7 1 0 20 12 2 0 8 21 1 0 21 3 1 0 21 22 2 0 M END > COC1=CC(=O)c2c(nc(C)c3c4ccccc4[nH]c23)C1=O > 113698-22-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 292.28877 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 4 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > Nc1cc2[nH]c3ccccc3c2cc1N(=O)O > 86439-49-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 229.23464 > CV4 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 S 0 0 1 2 1 0 2 3 1 0 M END > CCS > 75-08-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 62.13403 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 -0.4500 0.0000 F 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > FC(F)(Cl)Br > 353-59-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 165.3645 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 3 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > N#N=NCc1ccccc1 > 622-79-7 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 133.15058 > CV5 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > Cn1c2ccccc2c3ccccc13 > 1484-12-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 181.23314 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 3 0 M END > CCC=CC#N > 13284-42-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 81.11577 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 4.7011 0.1733 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 6 1 0 21 22 2 0 22 9 1 0 22 17 1 0 M END > O=Nc1ccc2ccc3c4CCCCc4cc5ccc1c2c35 > 134998-76-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 285.3392 > CV3 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 -6.9056 -4.9085 0.0000 C 0 0 -6.8762 -3.7088 0.0000 O 0 0 -5.5600 -2.9900 0.0000 C 0 0 -4.1300 -3.8900 0.0000 C 0 0 -2.6700 -3.1400 0.0000 C 0 0 -1.2700 -3.9900 0.0000 O 0 0 0.2000 -3.2400 0.0000 C 0 0 0.2000 -1.5700 0.0000 C 0 0 1.7200 -0.7700 0.0000 O 0 0 1.7200 0.8500 0.0000 C 0 0 3.2000 1.7000 0.0000 C 0 0 4.8000 1.2200 0.0000 C 0 0 5.8100 2.6000 0.0000 C 0 0 4.8000 3.9200 0.0000 O 0 0 3.2000 3.3200 0.0000 C 0 0 1.7700 4.1500 0.0000 C 0 0 0.3500 3.3200 0.0000 C 0 0 0.3500 1.7000 0.0000 C 0 0 -1.1300 0.9200 0.0000 C 0 0 -2.1575 1.5399 0.0000 O 0 0 -1.1300 -0.6700 0.0000 C 0 0 -2.6700 -1.4700 0.0000 C 0 0 -4.0100 -0.5600 0.0000 C 0 0 -5.5600 -1.3400 0.0000 C 0 0 -6.8436 -0.5676 0.0000 O 0 0 -6.8231 0.6323 0.0000 C 0 0 7.3055 2.6275 0.0000 C 0 0 7.8868 3.6772 0.0000 C 0 0 7.9243 1.5993 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 10 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 8 1 0 21 22 1 0 22 5 2 0 22 23 1 0 23 24 2 0 24 3 1 0 24 25 1 0 25 26 1 0 13 27 1 0 27 28 2 0 27 29 1 0 M END > COc1cc2OCC3Oc4c5CC(Oc5ccc4C(=O)C3c2cc1OC)C(=C)C > 83-79-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 394.41717 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -3.8818 3.9381 0.0000 O 0 0 -4.2466 2.7949 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 15 18 2 0 18 7 1 0 18 11 1 0 M END > OCc1ccc2c3cccc4cccc(c2c1)c34 > 135295-00-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 232.27657 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END > COC(=O)CCCC(=O)OC > 1119-40-0 > VITIC > 0 > GLUTARDME > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 160.16778 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > NC(=N)c1ccccc1 > 618-39-3 > EPA1 > 0 > BENZAMIDI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.15182 > CV2 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -4.9494 0.9039 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 1.2964 -2.6973 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 5.1929 -0.7441 0.0000 C 0 0 6.4942 -1.4919 0.0000 C 0 0 6.6320 -2.9727 0.0000 C 0 0 8.0993 -3.2846 0.0000 C 0 0 8.5874 -4.3808 0.0000 C 0 0 8.8492 -1.9855 0.0000 N 0 0 7.8455 -0.8708 0.0000 C 0 0 8.0880 0.3044 0.0000 C 0 0 10.3418 -1.8287 0.0000 C 0 0 11.3084 -2.9692 0.0000 C 0 0 12.7841 -2.7006 0.0000 C 0 0 13.2894 -1.2882 0.0000 C 0 0 12.3189 -0.1445 0.0000 C 0 0 10.8431 -0.4131 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 7 1 0 12 13 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 16 2 0 21 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 8 29 2 0 29 4 1 0 M END > CN(C)c1ccc2c(C=CC(=N2C)C=Cc3cc(C)n(c3C)c4ccccc4)c1 > 3546-41-6 > EPA1 > 1 > PYRVINIUM;PYRVINIUE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 383.52856 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Br 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 M END > BrN1C(=O)CCC1=O > 128-08-5 > EPA1 > 1 > BRSUCCINI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 177.98406 > CV1 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 2.2456 0.8516 0.0000 C 0 0 3.3676 1.2772 0.0000 N 0 0 3.6082 2.7577 0.0000 C 0 0 2.2422 2.8948 0.0000 C 0 0 1.8615 4.3457 0.0000 C 0 0 2.8916 5.5095 0.0000 C 0 0 1.4890 6.0414 0.0000 O 0 0 0.0000 6.2222 0.0000 C 0 0 -1.4891 6.0414 0.0000 C 0 0 -2.8916 5.5095 0.0000 O 0 0 -4.1261 4.6573 0.0000 C 0 0 -5.1208 3.5346 0.0000 C 0 0 -5.8178 2.2064 0.0000 O 0 0 -6.1768 0.7500 0.0000 C 0 0 -6.1768 -0.7500 0.0000 C 0 0 -5.8178 -2.2064 0.0000 O 0 0 -5.1207 -3.5346 0.0000 C 0 0 -4.1261 -4.6574 0.0000 C 0 0 -2.8916 -5.5095 0.0000 O 0 0 -1.4890 -6.0414 0.0000 C 0 0 0.0000 -6.2222 0.0000 C 0 0 1.4891 -6.0414 0.0000 O 0 0 2.8916 -5.5095 0.0000 C 0 0 4.1261 -4.6574 0.0000 C 0 0 5.1208 -3.5346 0.0000 O 0 0 5.8178 -2.2064 0.0000 C 0 0 4.2751 -2.0184 0.0000 C 0 0 3.5980 -0.6799 0.0000 C 0 0 4.5295 0.3285 0.0000 C 0 0 6.1768 0.7500 0.0000 C 0 0 6.1768 -0.7500 0.0000 C 0 0 5.8178 2.2064 0.0000 C 0 0 6.9399 2.6319 0.0000 S 0 0 5.1207 3.5346 0.0000 C 0 0 4.1261 4.6574 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 2 1 0 29 30 1 0 30 31 2 0 31 26 1 0 30 32 1 0 32 33 2 0 32 34 1 0 34 3 1 0 34 35 2 0 35 6 1 0 M END > CN1c2ccc3OCCOCCOCCOCCOCCOCCOc4ccc1c(c4)C(=S)c2c3 > 184582-67-0 > CCRIS > 0 > . > TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996 > 0 > 0 > 0 > 0 > 503.60771 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 M END > CNC(=O)NO > 7433-46-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 90.08124 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1ccc(c(c1)C(=O)O)N(=O)O > 3113-72-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 183.16135 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.3200 0.7861 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 7 12 1 0 12 13 2 0 13 4 1 0 M END > ON(=O)c1ccc(OC2CO2)cc1 > NOCAS_M114 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 183.16136 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 4.9391 1.3502 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 M END > NCCS(=O)(=O)O > 107-35-7 > VITIC > 0 > TAURINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 125.14687 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 -1.0388 -3.6015 0.0000 O 0 0 1.0394 -3.6005 0.0000 O 0 0 0.0006 -4.2008 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 M END > Nc1ccccc1S(=O)(=O)O > 88-21-1 > EPA1 > 1 > ORTHANILA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 173.18968 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 2 1 0 M END > ON1=Cc2ncccc2C=N1 > 19866-62-7 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 0 > 149.14998 > CV5 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 -6.0845 -0.4882 0.0000 C 0 0 -5.0500 0.1200 0.0000 C 0 0 -5.0500 1.5500 0.0000 C 0 0 -3.8100 2.2500 0.0000 C 0 0 -2.5400 1.5500 0.0000 C 0 0 -2.5400 0.1200 0.0000 C 0 0 -3.8100 -0.5700 0.0000 C 0 0 -1.3900 -0.6000 0.0000 C 0 0 -1.4100 -2.1300 0.0000 C 0 0 -0.1000 -2.8900 0.0000 C 0 0 -0.1000 -4.4000 0.0000 C 0 0 1.2100 -5.1500 0.0000 C 0 0 2.5200 -4.3800 0.0000 C 0 0 2.5200 -2.8700 0.0000 C 0 0 1.2100 -2.1100 0.0000 C 0 0 1.1900 -0.5700 0.0000 C 0 0 2.4400 0.1200 0.0000 C 0 0 2.4400 1.5500 0.0000 C 0 0 3.7800 2.2900 0.0000 C 0 0 3.7800 3.8300 0.0000 C 0 0 2.4600 4.5900 0.0000 C 0 0 1.1900 3.7700 0.0000 C 0 0 1.1900 2.2500 0.0000 C 0 0 0.0000 1.5500 0.0000 C 0 0 0.0000 0.1200 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 5 1 0 24 25 2 0 25 8 1 0 25 16 1 0 M END > Cc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35 > 15299-08-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 316.39453 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 5.1390 3.2119 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 6 19 2 0 19 2 1 0 M END > Cc1ccc2c(ccc3cc4ccccc4cc23)c1 > 2498-75-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 242.31445 > TRAIN $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.3394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CN(C)N > 57-14-7 > EPA1 > 1 > DMHYDRA11 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 1 > 60.09832 > TRAIN $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 0.0806 2.2568 0.0000 C 0 0 -1.5429 2.2568 0.0000 C 0 0 -2.5561 3.3736 0.0000 C 0 0 -4.0529 3.0512 0.0000 C 0 0 -4.4905 1.5889 0.0000 C 0 0 -3.5003 0.4951 0.0000 C 0 0 -2.0034 0.8175 0.0000 C 0 0 -0.7254 0.0461 0.0000 C 0 0 0.5757 0.7830 0.0000 C 0 0 1.8538 0.0461 0.0000 C 0 0 1.8538 -1.4047 0.0000 C 0 0 0.5757 -2.1416 0.0000 C 0 0 0.5757 -3.6269 0.0000 C 0 0 -0.7254 -4.3638 0.0000 C 0 0 -2.0034 -3.6269 0.0000 C 0 0 -3.2930 -4.3638 0.0000 C 0 0 -4.6171 -3.6269 0.0000 C 0 0 -4.6171 -2.1416 0.0000 C 0 0 -3.2930 -1.4047 0.0000 C 0 0 -2.0034 -2.1416 0.0000 C 0 0 -0.7254 -1.4047 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 1 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 8 1 0 21 12 1 0 M END > C1c2ccccc2c3c1ccc4ccc5ccccc5c34 > 192-87-0 > CCRIS > 0 > . > MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996 > 0 > 1 > 0 > 1 > 266.33585 > CV4 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 M END > c1ccc2cnccc2c1 > 119-65-3 > EPA1 > 0 > DR9606478 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 129.15858 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.0693 -8.1104 0.0000 O 0 0 4.2083 -8.4880 0.0000 N 0 0 4.4504 -9.6633 0.0000 O 0 0 5.3273 -7.4917 0.0000 C 0 0 6.7945 -7.8036 0.0000 N 0 0 7.5445 -6.5046 0.0000 C 0 0 6.5408 -5.3899 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > ON(=O)c1nccn1CC(=O)NCc2ccccc2 > 22994-85-0 > CCRIS > 1 > BENZNIDAZ > FERREIRA,RCC AND FERREIRA,LCS, MUTAGENICITY OF NIFURTIMOX ANDBENZNIDAZOLE IN THE SALMONELLA/MICROSOME ASSAY, BRAZ. J. MED. BIOL. RES.19(1):19-25, 1986 > 0 > 0 > 0 > 0 > 262.26456 > CV1 $$$$ SciTegic02060916132D 29 29 0 0 0 0 999 V2000 -5.9247 -9.1429 0.0000 C 0 0 -5.9265 -7.9429 0.0000 C 0 0 -4.6283 -7.1897 0.0000 C 0 0 -4.6306 -5.6889 0.0000 C 0 0 -3.3324 -4.9357 0.0000 C 0 0 -3.3347 -3.4349 0.0000 C 0 0 -2.0366 -2.6817 0.0000 C 0 0 -2.0388 -1.1808 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 0.0032 2.3561 0.0000 C 0 0 1.3041 3.1046 0.0000 C 0 0 1.3073 4.6054 0.0000 C 0 0 2.6081 5.3538 0.0000 C 0 0 2.6113 6.8547 0.0000 C 0 0 3.9122 7.6031 0.0000 C 0 0 3.9154 9.1039 0.0000 C 0 0 5.2163 9.8524 0.0000 C 0 0 6.2544 9.2505 0.0000 O 0 0 5.2195 11.3532 0.0000 O 0 0 6.5204 12.1017 0.0000 C 0 0 6.5236 13.6025 0.0000 C 0 0 5.2267 14.3580 0.0000 C 0 0 5.2306 15.5580 0.0000 C 0 0 7.8244 14.3510 0.0000 C 0 0 7.8276 15.8518 0.0000 C 0 0 9.1285 16.6003 0.0000 C 0 0 9.1311 17.8003 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > CCCCCCCCC1OC1CCCCCCCC(=O)OCC(CC)CCCC > 141-38-8 > CCRIS > 0 > . > CANTER,DA, ZEIGER,E, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,COMPARATIVE MUTAGENICITY OF ALIPHATIC EPOXIDES IN SALMONELLA, MUTAT. RES.172(2):105-138, 1986 > 0 > 0 > 0 > 1 > 410.67339 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 M END > Nc1cccc(c1)S(=O)(=O)O > 121-47-1 > VITIC > 0 > METANILAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 173.18968 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc2C=CCc2c1 > 75476-80-1 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 1 > 0 > 0 > 163.17326 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 3 0 M END > OC(=O)CCN=N#N > 18523-47-2 > CCRIS > 1 > . > LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987 > 0 > 0 > 0 > 0 > 115.09069 > CV1 $$$$ SciTegic02060916132D 46 51 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -2.5545 9.7560 0.0000 C 0 0 -1.2499 10.4963 0.0000 C 0 0 -1.2386 11.9963 0.0000 C 0 0 -2.5320 12.7560 0.0000 C 0 0 -3.8366 12.0158 0.0000 C 0 0 -3.8479 10.5158 0.0000 C 0 0 -5.1533 9.7753 0.0000 S 0 0 -6.1883 10.3824 0.0000 O 0 0 -5.1620 8.5753 0.0000 O 0 0 -6.1967 9.1826 0.0000 O 0 0 -2.5238 14.2568 0.0000 N 0 0 -3.8190 15.0151 0.0000 N 0 0 -3.8108 16.5159 0.0000 C 0 0 -2.4951 17.2616 0.0000 C 0 0 -1.4591 16.6561 0.0000 O 0 0 -2.4914 18.7589 0.0000 C 0 0 -3.8042 19.5108 0.0000 C 0 0 -5.1025 18.7654 0.0000 C 0 0 -6.3970 19.5173 0.0000 C 0 0 -7.6953 18.7719 0.0000 C 0 0 -7.6991 17.2747 0.0000 C 0 0 -6.4045 16.5228 0.0000 C 0 0 -5.1062 17.2682 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 0.0353 8.2403 0.0000 S 0 0 0.0432 9.4403 0.0000 O 0 0 1.0708 7.6338 0.0000 O 0 0 1.0784 8.8336 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 21 28 1 0 28 29 2 3 29 30 1 0 30 31 2 0 31 32 1 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 30 1 0 40 35 1 0 17 41 1 0 41 42 2 0 42 14 1 0 41 43 1 0 43 44 2 0 43 45 2 0 43 46 1 0 M END > Oc1ccc2ccccc2c1N=Nc3ccc(c4ccc(cc4S(=O)(=O)O)N=Nc5c(O)ccc6ccccc56)c(c3)S(=O)(=O)O > 10169-02-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 654.66908 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 0.0000 7.5000 0.0000 C 0 0 -1.2991 8.2500 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 6 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 19 1 0 M END > OC1C(O)c2c(ccc3c2ccc4ccccc34)C5OC15 > 70951-83-6 > CCRIS > 1 > . > GLATT,H, WAMELING,C, ELSBERG,S, THOMAS,H, MARQUARDT,H, HEWER,A,PHILLIPS,DH, OESCH,F AND SEIDEL,A, GENOTOXICITY CHARACTERISTICS OF REVERSEDIOL-EPOXIDES OF CHRYSENE, CARCINOGENESIS 14(1):11-19, 1993 > 0 > 1 > 0 > 1 > 278.30196 > CV1 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0969 0.4636 0.0000 C 0 0 10.1371 -0.1344 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2122 -3.8625 0.0000 C 0 0 -0.7464 -5.2884 0.0000 C 0 0 0.7536 -5.2860 0.0000 C 0 0 1.2149 -3.8587 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 M END > CC(C)(C)NCC(O)COc1ccc(O)cc1C2CCCC2 > 81542-82-7 > CCRIS > 0 > . > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > 0 > 0 > 0 > 307.42775 > CV4 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 S 0 0 3.8760 -0.7669 0.0000 C 0 0 3.8773 -2.2677 0.0000 C 0 0 2.8389 -2.8692 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCC(S)(CCC)CCCC > 25103-58-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 202.39984 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 F 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 F 0 0 3.6377 -2.1009 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > FC(F)(F)c1ccccc1 > 98-08-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 146.1098 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 M END > Nc1ccccc1C(=O)OC2CCCCC2 > 7779-16-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 219.27958 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.1466 3.2508 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1973 3.8254 0.0000 N 0 0 4.6981 3.8312 0.0000 N 0 0 5.8981 3.8358 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 3 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 2 1 0 17 8 1 0 M END > Cn1c(N=N#N)nc2ccc3ccccc3c12 > 95389-75-6 > CCRIS > 1 > . > WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989 > 0 > 1 > 0 > 0 > 223.23336 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.2707 -1.9497 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.3239 -0.1258 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2707 -1.9497 0.0000 C 0 0 -2.3239 -0.1258 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 2 1 0 11 12 1 0 M END > CC1(C)CC(N)CC(C)(C)N1O > 14691-88-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 172.26789 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 M END > ON1C(=O)CCC1=O > 6066-82-6 > EPA1 > 0 > HOSUCCINI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 115.08739 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CCOC(=O)CC(=O)C > 141-97-9 > EPA1 > 0 > ETACETOAC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.14179 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 5 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CC(=O)ON(OCc1ccccc1)C(=O)c2ccccc2 > 124617-86-3 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 1 > 1 > 285.2946 > TRAIN $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 C 0 0 -2.5870 -3.7544 0.0000 O 0 0 -2.5812 -5.2552 0.0000 C 0 0 -3.6177 -5.8599 0.0000 O 0 0 -1.5395 -5.8509 0.0000 C 0 0 0.0107 -3.7458 0.0000 C 0 0 0.0140 -4.9458 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 2 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 3 1 0 19 14 1 0 M END > COc1ccc(C(OC(=O)C)C=C)c2ccccc12 > 61691-83-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 256.29644 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -3.8948 0.6257 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 M END > C1C=Cc2c1ccc3ccc4ccccc4c23 > 183249-37-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 216.27718 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 O 0 0 -3.9069 5.2492 0.0000 N 0 0 -4.9479 5.8460 0.0000 O 0 0 -2.8697 5.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc(cc1N(=O)O)c2cccc(c2O)N(=O)O > 97851-13-3 > CCRIS > 0 > . > SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985 > 0 > 0 > 0 > 0 > 280.23347 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Nc1ccc(cc1)c2ccccc2 > 92-67-1 > VITIC > 1 > BIPHENAMP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 169.22244 > TRAIN $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8917 2.2500 0.0000 O 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 4 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 3 1 0 21 16 1 0 M END > CCc1c2C3OC3c4ccccc4c2cc5ccccc15 > 159714-85-9 > CCRIS > 1 > . > GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994 > 0 > 1 > 0 > 1 > 272.34044 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8895 -6.4578 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > OC(CN=N#N)c1ccccc1 > 124817-06-7 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 163.17656 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CC(C)Br > 75-26-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 122.99168 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 S 0 0 -2.5951 3.0039 0.0000 C 0 0 -2.5934 4.2039 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 3 0 7 11 1 0 11 12 2 0 12 4 1 0 11 13 1 0 13 14 2 0 13 15 1 0 M END > ON(=O)c1ccc(SC#N)c(c1)N(=O)O > 1594-56-5 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 229.21317 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6375 0.8602 0.0000 N 0 0 -2.8853 2.0344 0.0000 O 0 0 -3.5307 0.0588 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 C 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > Cc1ncc(N(=O)O)n1CCO > 443-48-1 > EPA2 > 1 > FLAP;METRONIDA;METRONHCL > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 173.16984 > CV3 $$$$ SciTegic02060916132D 22 21 0 0 0 0 999 V2000 12.9999 -1.2000 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 7.7969 -1.5008 0.0000 C 0 0 6.4960 -2.2494 0.0000 C 0 0 6.4936 -3.4494 0.0000 O 0 0 5.4578 -1.6476 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 2 20 1 0 20 21 2 0 20 22 1 0 M END > NC(CCC(=O)N(CC(=O)O)C(=O)C(N)CSN=O)C(=O)O > 57564-91-7 > CCRIS > 1 > . > CARTER,MH AND JOSEPHY,PD, MUTAGENICITY OF THIONITRITES IN THE AMESTEST. THE BIOLOGICAL ACTIVITY OF THIYL FREE RADICALS,BIOCHEM. PHARMACOL.35(21):3847-3851, 1986 > 0 > 0 > 0 > 0 > 336.32164 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.9040 0.4424 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > NC(=O)N(c1ccccc1)c2ccccc2 > 603-54-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 212.24718 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > ONc1cccc2ccccc12 > 607-30-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 159.18456 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 N 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -5.1962 7.5000 0.0000 C 0 0 -3.8971 8.2500 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 21 22 1 0 22 23 2 0 23 6 1 0 23 10 1 0 7 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C2OC2c3c(ccc4nc5ccc6ccccc6c5cc34)C1O > 105467-73-0 > CCRIS > 1 > . > BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):107 9-1084, 1989 > 0 > 1 > 0 > 1 > 329.3487 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 -6.9811 -1.0160 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -4.6442 -2.3706 0.0000 O 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 M END > C=CC(=O)OCC1CO1 > NOCAS_M199 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 128.12592 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 1.9355 4.1504 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 6 1 0 21 22 2 0 22 9 1 0 22 17 1 0 M END > O=Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35 > 114882-46-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 281.30744 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -7.5404 4.3430 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 3 0 M END > CCCCCCc1ccc(cc1)c2ccc(cc2)C#N > 41122-70-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 263.37674 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 6.9354 -0.7520 0.0000 O 0 0 6.4437 -1.8466 0.0000 C 0 0 7.1461 -2.8196 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 S 0 0 2.5987 -1.5004 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 4.2567 0.5852 0.0000 C 0 0 3.3615 1.3842 0.0000 O 0 0 5.6819 1.0557 0.0000 C 0 0 5.9880 2.5249 0.0000 C 0 0 7.1275 2.9011 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 M END > OC(=O)C1CSC(N1C(=O)CCS)c2ccccc2O > 80830-42-8 > CCRIS > 0 > RENTIAPRI > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON(2R,4R)-2-(O-HYDROXYPHENYL)-3-(3-MERCAPTOPROPIONYL)-4-THIAZOLIDINECARBOXYLICACID (SA 446), IYAKUHIN KENKYU 17(1):43-50, 1986 > 0 > 0 > 0 > 0 > 313.3925 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -2.5795 -1.9482 0.0000 C 0 0 -3.6380 -0.1277 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 M END > CC1=CC(C)(C)Nc2ccccc12 > 147-47-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 173.2542 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 O 0 0 16.8999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > CCCCCCCCCCCCCC(=O)O > 544-63-8 > VITIC > 0 > MYRISTATE;DR0019529 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 228.37092 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 3.3068 -2.6214 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 O 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -1.1904 -2.0114 0.0000 C 0 0 -3.1823 -1.3595 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -1.1904 2.1815 0.0000 C 0 0 -3.1823 1.5295 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 8 1 0 17 18 1 0 17 19 1 0 M END > CC1OCCc2cc3c(cc12)C(C)(C)C(C)C3(C)C > NOCAS_M465 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 258.39843 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CN(N=O)C(=O)c1ccccc1 > 63412-06-6 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 164.16132 $$$$ SciTegic02060916132D 40 44 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2722 -3.5199 0.0000 O 0 0 4.5730 -4.2685 0.0000 C 0 0 4.5783 -5.7685 0.0000 C 0 0 5.8799 -6.5140 0.0000 C 0 0 5.8840 -7.7140 0.0000 N 0 0 7.1763 -5.7595 0.0000 C 0 0 8.2176 -6.3559 0.0000 O 0 0 7.1711 -4.2595 0.0000 C 0 0 8.2083 -3.6559 0.0000 C 0 0 5.8695 -3.5140 0.0000 O 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 8 1 0 6 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 23 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 20 2 0 33 34 1 0 34 35 2 0 35 17 1 0 35 36 1 0 36 3 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 M END > CCC1(O)CC(OC2CC(N)C(O)C(C)O2)c3c(O)c4C(=O)c5c(O)ccc(O)c5C(=O)c4cc3C1C(=O)OC > 67508-85-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 557.54584 > CV1 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9506 -0.8952 0.0000 O 0 0 -3.9141 -2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 F 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 F 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 7.5333 3.5932 0.0000 O 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 3 1 0 18 11 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccc(O)cc3 > 103978-08-1 > CCRIS > 1 > CP-67804 > ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC > 0 > 1 > 0 > 1 > 345.29692 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.9040 0.4424 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 2.5765 -7.5048 0.0000 C 0 0 1.5343 -8.0997 0.0000 O 0 0 3.6126 -8.1102 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > NC(=O)N(c1ccccc1)c2ccc(cc2)C(=O)O > 123016-76-2 > CCRIS > 1 > . > EL-TERRAS,A, BRAUN,R, STENZ,E AND SCHUSTER,G, MUTAGENICITY ASSAY WITHSALMONELLA TYPHIMURIUM REVEALING BIOTRANSFORMATION OF ANTIPHYTOVIRAL SUBSTANCESBY CELL-FREE PLANT EXTRACT, ZENTRALBL. MIKROBIOL. 14 4(3):197-202,1989 > 0 > 0 > 0 > 0 > 256.25668 > CV1 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 N 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -2.8542 5.8570 0.0000 Cl 0 0 -5.1924 6.0070 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 -6.4915 3.7571 0.0000 C 0 0 -5.1925 3.0070 0.0000 C 0 0 -5.1925 1.8070 0.0000 Cl 0 0 -7.7928 6.0048 0.0000 N 0 0 -8.8312 5.4034 0.0000 O 0 0 -7.7948 7.2048 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 18 22 1 0 22 23 2 0 22 24 1 0 11 25 1 0 25 26 1 0 25 27 2 0 27 8 1 0 M END > OCCN(CCO)c1ccc(N=Nc2c(Cl)cc(cc2Cl)N(=O)O)c(Cl)c1 > 23355-64-8 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 435.68958 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -6.2101 2.0235 0.0000 C 0 0 -6.2811 0.8256 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 1.4550 -3.8287 0.0000 O 0 0 2.4895 -4.4368 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 4.1120 -2.3359 0.0000 O 0 0 5.1542 -1.7410 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 N 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 6 1 0 22 23 2 0 23 3 1 0 21 24 2 0 24 9 1 0 24 17 1 0 M END > COc1ccc2C(=O)c3c(OC)c(OC)cc4ccnc(c2c1)c34 > 88741-68-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 321.3267 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -4.5563 2.3639 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 10 1 0 M END > Cc1cccc2c1ccc3c4ccccc4ccc23 > 3351-28-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.2918 -1.9628 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 0.6405 -2.0863 0.0000 C 0 0 0.6405 -3.2863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 5 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 11 1 0 16 17 1 0 M END > Cc1cnc2c(n1)c(C)cc3c2nc(N)n3C > 115609-71-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26512 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Oc1cccc2ncccc12 > 578-67-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 145.15798 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 0.0882 -4.4161 0.0000 O 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 11 1 0 20 21 2 0 21 4 1 0 21 8 1 0 M END > Oc1cc2cccc3ccc4c5ccccc5cc1c4c23 > 24027-84-7 > GENETOX > 1 > . > PROC NATL ACAD SCI USA 72:5135-5139,1975 > 0 > 1 > 0 > 1 > 268.30867 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.6150 8.1324 0.0000 C 0 0 -3.5785 7.5278 0.0000 N 0 0 -2.5368 8.1235 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 N 0 0 -0.9971 3.0138 0.0000 C 0 0 0.0446 3.6095 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 9 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CN(C)CCNC(=O)c1cccc2cc(oc12)c3ccccc3 > 131862-22-1 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 0 > 0 > 0 > 308.3743 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 O 0 0 1.2104 -2.0174 0.0000 C 0 0 2.0577 -2.8672 0.0000 O 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 7 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > ON(=O)c1ccc2OC(=O)c3cccc4ccc1c2c34 > 102791-33-3 > CCRIS > 1 > . > EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986 > 0 > 1 > 0 > 0 > 267.23625 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.2479 -2.0109 0.0000 C 0 0 1.1031 -2.3704 0.0000 C 0 0 0.8423 -3.5418 0.0000 C 0 0 0.0000 -1.3541 0.0000 C 0 0 0.3672 0.0000 0.0000 C 0 0 -0.3213 1.2853 0.0000 C 0 0 -1.7902 1.5836 0.0000 C 0 0 -2.0994 2.7431 0.0000 C 0 0 -2.9378 0.5738 0.0000 C 0 0 -4.3608 0.9869 0.0000 C 0 0 -5.1640 -0.2295 0.0000 C 0 0 -4.2919 -1.4230 0.0000 C 0 0 -4.7427 -2.8516 0.0000 C 0 0 -5.9142 -3.1116 0.0000 O 0 0 -2.8689 -0.9181 0.0000 C 0 0 -1.6754 -1.7673 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 9 1 0 15 16 2 0 16 4 1 0 M END > CC(=C)c1ccc(C)c2ccc(CO)c2c1 > 113393-59-2 > EPA1 > 1 > DETERROL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.28694 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 1 0 M END > CC(C)C1CCC(C)CC1 > NOCAS_M550 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 140.26579 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 0.4521 -3.4973 0.0000 O 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > O=C1C(=O)c2ccccc2c3ccccc13 > 84-11-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 208.21212 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.1357 0.4841 0.0000 C 0 0 -5.7998 1.6362 0.0000 C 0 0 -6.6298 2.5028 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -0.2502 -3.5693 0.0000 O 0 0 1.2104 -2.0174 0.0000 C 0 0 2.0577 -2.8672 0.0000 O 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 8 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > CC(=O)Nc1ccc2C(=O)C(=O)c3cccc4ccc1c2c34 > 180913-77-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 289.28484 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 7 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CC(C)(C)c1cc(ccc1NO)c2ccccc2 > 345667-01-8 > CCRIS > 1 > . > HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001 > 0 > 1 > 0 > 1 > 241.32816 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > ON=Cc1ccccn1 > 873-69-8 > CCRIS > 0 > . > WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PK M101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996 > 0 > 0 > 0 > 0 > 122.12464 > CV4 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 Cl 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 M END > CC(=O)OCN(CCCCCl)N=O > 312304-89-5 > CCRIS > 1 > . > ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000 > 0 > 1 > 0 > 1 > 208.64272 > CV5 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 3.6294 2.4294 0.0000 O 0 0 4.8000 0.3100 0.0000 C 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 17 1 0 22 23 1 0 18 24 1 0 24 3 1 0 24 13 2 0 M END > COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(C(O)CC5O)c14 > 55446-27-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 330.28886 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.6177 5.8599 0.0000 C 0 0 -2.5812 5.2552 0.0000 N 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.6288 3.1588 0.0000 O 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > CNC(=O)Oc1cccc2ccccc12 > 63-25-2 > EPA1 > 1 > CARBARIL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 0 > 201.22124 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > Cc1cc(N)cc(c1N)N(=O)O > 155379-82-1 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 169.18114 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 1.9355 4.1504 0.0000 Cl 0 0 0.9472 3.4697 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 6 1 0 21 22 2 0 22 9 1 0 22 17 1 0 M END > ClCc1ccc2ccc3cc4ccccc4c5ccc1c2c35 > 100757-60-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.78091 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 O 0 0 -2.3421 3.1476 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.9511 -0.8815 0.0000 O 0 0 -4.9530 -1.9978 0.0000 C 0 0 -4.2010 -3.2957 0.0000 C 0 0 -2.7343 -2.9815 0.0000 C 0 0 -6.4437 -1.8467 0.0000 N 0 0 -7.1460 -2.8196 0.0000 O 0 0 -6.9354 -0.7521 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 15 2 0 17 20 1 0 20 21 2 0 20 22 1 0 M END > CC(=O)Nc1nc(NC(=O)C)nc(n1)c2oc(cc2)N(=O)O > 51325-35-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 308.25018 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > BrC(Br)C(Br)Br > 79-27-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 345.65328 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.1368 -3.4973 0.0000 N 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > Nc1cccc2c1ccc3ccccc23 > 4176-53-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 193.24384 > CV2 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -8.6560 -3.4233 0.0000 C 0 0 -7.6127 -2.8305 0.0000 N 0 0 -7.6024 -1.3305 0.0000 C 0 0 -6.2982 -0.5894 0.0000 C 0 0 -5.0040 -1.3483 0.0000 N 0 0 -5.0147 -2.8483 0.0000 C 0 0 -6.3188 -3.5894 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.8198 0.0000 C 0 0 0.7446 -4.0306 0.0000 C 0 0 -0.7554 -4.0240 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 3.7372 0.8244 0.0000 N 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 11 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 15 1 0 22 23 1 0 23 10 2 0 23 24 1 0 24 25 2 0 25 8 1 0 25 26 1 0 M END > CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F > 139495-76-4 > CCRIS > 1 > . > ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC > 0 > 0 > 0 > 0 > 357.3821 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Cc1ccccc1 > 108-88-3 > VITIC > 0 > TOLUENE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 92.13842 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > COc1nncc2ncccc12 > 56525-92-9 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 0 > 161.16068 > CV3 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 4.1470 -8.1099 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4838 -9.4648 0.0000 O 0 0 7.5257 -7.6666 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 2 0 16 9 1 0 2 17 1 0 17 18 2 0 17 19 1 0 M END > NC(CCC(=O)NNc1ccc(CO)cc1)C(=O)O > 2757-90-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 267.28108 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -3.8563 -5.3128 0.0000 O 0 0 -2.8131 -4.7196 0.0000 N 0 0 -1.7780 -5.3267 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 11 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON(=O)c1c2C=CCCc2c3ccc4cccc5ccc1c3c45 > 132742-02-0 > CCRIS > 1 > . > FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990 > 0 > 1 > 0 > 0 > 301.33859 > CV5 $$$$ SciTegic02060916132D 30 29 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 23.3998 -1.2000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 27.2998 1.9500 0.0000 O 0 0 28.5998 0.0000 0.0000 O 0 0 29.6392 0.5997 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 2 3 19 20 1 0 20 21 2 3 21 22 1 0 21 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 11 29 1 0 7 30 1 0 M END > COC(=O)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC(=O)OC)C)C > 6983-79-5 > VITIC > 1 > ME-BIXIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 408.52987 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 6.1467 -1.8742 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 5 12 2 0 12 2 1 0 12 13 1 0 13 14 2 0 M END > Cn1cnc(c2ccccc2)c1N=O > 111380-08-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 187.19796 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 N 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 9 1 0 M END > c1ccc2c(c1)ccc3c4cccnc4ccc23 > 218-08-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 229.27594 > CV4 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -1.1302 2.6794 0.0000 O 0 0 -0.2817 1.8309 0.0000 C 0 0 -0.2817 0.3219 0.0000 C 0 0 1.2474 0.3219 0.0000 C 0 0 2.5149 -0.4426 0.0000 S 0 0 3.8026 0.3219 0.0000 C 0 0 3.8026 1.8309 0.0000 C 0 0 2.5149 2.5552 0.0000 C 0 0 1.2474 1.8309 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 2 1 0 9 4 1 0 M END > O=C1CC2SCC=CN12 > 74006-72-7 > CCRIS > 0 > . > WAKISAKA,Y, IZUMI,A AND NISHIMOTO,Y, MUTAGENICITY TEST OF 7432-S, ANORAL CEPHAM ANTIBIOTICS(I)-REVERSION TEST ON BACTERIA, CHEMOTHERAPY 37(SUPPL.1): 1073-1078, 1989 > 0 > 0 > 0 > 0 > 141.19088 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 M END > CSCCC=O > 3268-49-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 104.17071 $$$$ SciTegic02060916132D 62 63 0 0 0 0 999 V2000 7.5282 -5.8601 0.0000 C 0 0 6.4889 -5.2601 0.0000 C 0 0 6.4893 -4.0601 0.0000 O 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 O 0 0 3.9040 0.4424 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 I 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 1.0351 3.6026 0.0000 O 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6078 5.9988 0.0000 C 0 0 -3.6460 5.3969 0.0000 O 0 0 -2.6109 7.4996 0.0000 C 0 0 -3.6510 8.0981 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 I 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 N 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -2.8509 -5.8560 0.0000 O 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1877 -7.2109 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 I 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4837 -8.2663 0.0000 C 0 0 7.5250 -7.6699 0.0000 I 0 0 6.4785 -9.7663 0.0000 C 0 0 7.7741 -10.5239 0.0000 C 0 0 8.8164 -9.9293 0.0000 O 0 0 7.7668 -12.0247 0.0000 N 0 0 9.0624 -12.7822 0.0000 C 0 0 9.0550 -14.2831 0.0000 C 0 0 8.0127 -14.8776 0.0000 O 0 0 10.3506 -15.0406 0.0000 C 0 0 10.3448 -16.2406 0.0000 O 0 0 5.1769 -10.5118 0.0000 C 0 0 5.1727 -11.7118 0.0000 I 0 0 3.8804 -9.7573 0.0000 C 0 0 2.5766 -10.5006 0.0000 C 0 0 2.5703 -11.7005 0.0000 O 0 0 1.2805 -9.7438 0.0000 N 0 0 -0.0234 -10.4870 0.0000 C 0 0 -1.3195 -9.7303 0.0000 C 0 0 -1.3132 -8.5303 0.0000 O 0 0 -2.6233 -10.4735 0.0000 C 0 0 -3.6596 -9.8685 0.0000 O 0 0 3.8856 -8.2573 0.0000 C 0 0 2.8485 -7.6538 0.0000 I 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 16 25 2 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 27 36 2 0 36 13 1 0 36 37 1 0 4 38 1 0 38 39 2 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 41 50 2 0 50 51 1 0 50 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 57 59 1 0 59 60 1 0 52 61 2 0 61 38 1 0 61 62 1 0 M END > CC(=O)N(CC(O)CN(C(=O)C)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I > 92339-11-2 > CCRIS > 0 > IODIXANOL > IGARASHI,M, NAKAYAMA,S, JONES,E AND SHIMADA,H, MUTAGENCITY STUDIES OFIODIXANOL, A NEW NONIONIC ISOTONIC CONTRAST MEDIUM, J. TOXICOL. SCI. 20(SUPPL.1):125-131, 1995 > 0 > 0 > 0 > 0 > 1550.18187 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 4 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > Oc1cc2[nH]c3ccccc3c2cc1N(=O)O > 153654-33-2 > CCRIS > 1 > . > HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993 > 0 > 1 > 0 > 0 > 230.21939 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 -0.1779 -3.7398 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 5 15 1 0 M END > COC(=O)C(=Cc1oc(cc1)N(=O)O)C > 97461-43-3 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 213.18733 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 3 1 0 18 7 2 0 M END > COc1cccc2C(=O)c3ccccc3C(=O)c12 > 82-39-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 238.2381 > CV3 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -2.6016 7.4994 0.0000 N 0 0 -1.5618 8.0984 0.0000 C 0 0 -3.6400 8.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 1 0 23 25 1 0 M END > CN(C)c1ccc(cc1)C(c2ccccc2)c3ccc(cc3)N(C)C > 129-73-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 330.46594 > CV4 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCCCNCCCCCC > 143-16-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 185.34948 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.8300 2.4300 0.0000 C 0 0 -3.8300 1.2300 0.0000 C 0 0 -5.1100 0.4800 0.0000 C 0 0 -5.1100 -0.9800 0.0000 C 0 0 -3.8300 -1.7200 0.0000 C 0 0 -3.2100 -0.2200 0.0000 C 0 0 -2.5400 -0.9800 0.0000 C 0 0 -2.0960 -2.0948 0.0000 C 0 0 -1.7224 -0.1016 0.0000 C 0 0 -2.5400 0.4800 0.0000 C 0 0 -1.5067 1.0902 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 2 1 0 10 11 2 0 M END > CC12CCC(C1)C(C)(C)C2=O > 1195-79-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 152.23344 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > ClC(=C)C=O > 683-51-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 90.50832 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -1.0226 3.6090 0.0000 O 0 0 0.0120 3.0009 0.0000 N 0 0 1.0556 3.5932 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 12 1 0 M END > ON(=O)c1c2ccccc2cc3ccccc13 > 602-60-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 225.24264 > CV3 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 14.0386 -0.8781 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 13.0023 -2.6796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 13 1 0 20 21 1 0 M END > CC(C)CCCCCOC(=O)Cc1cc(Cl)c(Cl)cc1Cl > 25168-15-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 351.69574 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6380 -2.1004 0.0000 N 0 0 2.5988 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 S 0 0 2.5988 1.5004 0.0000 C 0 0 3.6380 2.1004 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 4 9 1 0 9 10 3 0 M END > N#CC1=C(SCCS1)C#N > 24519-27-5 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 168.23936 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 M END > BrCC(Br)C=O > 5221-17-0 > CCRIS > 1 > . > GORDON,WP, SOEDERLUND,EJ, HOLME,JA, NELSON,SD, IYER,L, RIVEDAL,E ANDDYBING, E,THE GENOTOXICITY OF 2-BROMOACROLEIN AND 2,3-DIBROMOPROPANAL,CARCINOGENESIS 6(5):705-709, 1985 > 0 > 1 > 0 > 1 > 215.87126 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(cc1O)N(=O)O > 121-88-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 156.13932 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.0432 3.3727 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 4 7 2 0 7 8 1 0 8 2 2 0 M END > Cc1oc(C=O)cc1 > 620-02-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 110.11064 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 M END > CN(C=O)N=O > 67809-14-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 88.06536 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 M END > OCC(O)C(O)CO > 149-32-6 > CCRIS > 0 > . > KAWAMURA,Y, SAITO,Y, IMAMURA,M AND MODDERMAN,JP, MUTAGENICITY STUDIESON ERYTHRITOL IN BACTERIAL REVERSION ASSAY SYSTEMS AND IN CHINESE HAMSTERFIBROBLAST CELLS, REGUL. TOXICOL. PHARMACOL. 24(2, PT. 2): S261-S263,1996 > 0 > 0 > 0 > 0 > 122.11979 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > N(N=Nc1ccccc1)c2ccccc2 > 136-35-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 197.23584 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Clc1ccc(Cl)nc1 > 16110-09-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 147.99001 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 0.2455 -2.1211 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.9414 -0.8892 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0031 2.7742 0.0000 C 0 0 1.0432 3.3727 0.0000 O 0 0 -1.0351 3.3760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -1.4454 1.5717 0.0000 C 0 0 -2.0933 -0.4218 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 2 1 0 12 13 1 0 M END > CC1(C)C=C(C(=O)O)C(C)(C)N1O > 2154-67-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 185.22029 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 M END > CC(C)CN(N)CC(C)C > 16596-38-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 144.25779 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 6 1 0 13 14 2 0 14 2 1 0 M END > Cc1cc(C)c2cc(C)c(N)cc2n1 > 122349-91-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 186.25296 > CV3 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 5.4148 4.3604 0.0000 Cl 0 0 5.2389 3.1734 0.0000 C 0 0 6.4140 2.2411 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 7.1342 0.0115 0.0000 Cl 0 0 4.7992 0.2058 0.0000 C 0 0 3.6284 1.1358 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 2.1968 0.6852 0.0000 N 0 0 0.9876 1.5922 0.0000 C 0 0 0.9987 2.7921 0.0000 O 0 0 -0.2419 0.7054 0.0000 N 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 0.2217 -0.7054 0.0000 C 0 0 0.6776 -2.1297 0.0000 C 0 0 -0.3308 -3.2413 0.0000 C 0 0 0.1244 -4.6705 0.0000 C 0 0 -0.8856 -5.7795 0.0000 C 0 0 -2.3510 -5.4592 0.0000 C 0 0 -2.8064 -4.0299 0.0000 C 0 0 -1.7963 -2.9210 0.0000 C 0 0 -3.3617 -6.5687 0.0000 C 0 0 -4.1698 -7.4558 0.0000 N 0 0 1.7333 -0.7256 0.0000 C 0 0 2.4305 -1.7022 0.0000 O 0 0 -3.6157 -1.1864 0.0000 N 0 0 -3.9099 -2.6581 0.0000 N 0 0 -4.1451 -3.8348 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 3 0 16 26 1 0 26 9 1 0 26 27 2 0 14 28 1 0 28 29 2 3 29 30 2 0 M END > Clc1cc(Cl)cc(c1)N2C(=O)N3CC(CC3(Cc4ccc(cc4)C#N)C2=O)N=N=N > 579527-03-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 443.28604 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(C)c(c1)N(=O)O > 89-58-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 153.17844 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 2 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > O=C1C=CC(=O)C(=C1)c2ccccc2 > 363-03-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 184.19071 > CV5 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 5 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CC(=O)ON(OCc1ccc(cc1)C(C)(C)C)C(=O)c2ccccc2 > 139259-93-1 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 341.40091 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.7191 -4.5887 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 C 0 0 0.5656 5.1112 0.0000 C 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 S 0 0 1.3461 6.3901 0.0000 N 0 0 0.7722 7.4440 0.0000 O 0 0 2.5457 6.3605 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=O)Nc1nc(cs1)c2cc(cs2)N(=O)O > 58139-53-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 271.31605 > CV4 $$$$ SciTegic02060916132D 23 23 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 F 0 0 -3.6378 0.9001 0.0000 F 0 0 -3.6383 2.0999 0.0000 F 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 11 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 9 21 1 0 21 22 2 0 21 23 1 0 M END > CCCN(CCC)c1c(cc(cc1N(=O)O)C(F)(F)F)N(=O)O > 1582-09-8 > EPA2 > 1 > DR0026195 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 339.3108 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 M END > OC(=O)c1occc1 > 88-14-2 > EPA1 > 0 > FUROATE-2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 112.08346 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CC(=O)OON(=O)O > 2278-22-0 > CCRIS > 1 > . > KLEINDIENST,TE, SHEPSON,PB, EDNEY,EO AND CLAXTON,LD, PEROXYACETYLNITRATE: MEASUREMENT OF ITS MUTAGENIC ACTIVITY USING THE SALMONELLA/MAMMALIANMICROSOME REVERSION ASSAY, MUTAT. RES. 157(2-3):123-128, 1 985 > 0 > 1 > 0 > 0 > 123.0648 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9185 5.4192 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 10 1 0 20 15 1 0 M END > Cc1ccccc1N=Nc2c(O)ccc3ccccc23 > 2646-17-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 262.30586 > TRAIN $$$$ SciTegic02060916132D 27 27 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2297 -5.4127 0.0000 O 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 7.5213 -10.3678 0.0000 O 0 0 5.4431 -10.3638 0.0000 O 0 0 1.2956 -3.7547 0.0000 N 0 0 1.2951 -5.2556 0.0000 C 0 0 2.3344 -5.8556 0.0000 O 0 0 -0.0044 -6.0064 0.0000 C 0 0 -0.0048 -7.2064 0.0000 Cl 0 0 -1.0436 -5.4064 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 3 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 M END > OC(C(COC(=O)CCC(=O)O)NC(=O)C(Cl)Cl)c1ccc(cc1)N(=O)O > 982-57-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 425.21802 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > CCOC(=O)CC(C)C > 108-64-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.18485 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 3 1 0 12 6 1 0 M END > COc1nsc2ccc(N)cc12 > 64099-28-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 180.22692 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > CN(N=O)C(=N)NN(=O)O > 70-25-7 > EPA2 > 1 > MNNG > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 149.10868 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 -3.2716 2.7526 0.0000 C 0 0 -3.2550 4.2431 0.0000 C 0 0 -2.2088 4.8308 0.0000 O 0 0 -4.5456 5.0091 0.0000 C 0 0 -4.5310 6.5090 0.0000 C 0 0 -5.8226 7.2717 0.0000 C 0 0 -7.1289 6.5345 0.0000 C 0 0 -7.1437 5.0346 0.0000 C 0 0 -5.8520 4.2719 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > ON(=O)c1ccc(cc1)C2OC2C(=O)c3ccccc3 > NOCAS_M495 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 271.26802 > CV2 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -6.4952 5.2499 0.0000 C 0 0 -6.4952 3.7499 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 19 1 0 M END > OC1C(O)c2cc3ccc4ccccc4c3cc2C5OC15 > 63038-82-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 278.30196 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8917 2.2500 0.0000 O 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2959 -5.2508 0.0000 C 0 0 -0.2558 -5.8494 0.0000 O 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 3 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 2 0 22 2 1 0 22 15 1 0 M END > Cc1c2C3OC3c4ccccc4c2nc5ccc(CO)cc15 > 160543-18-0 > CCRIS > 0 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 1 > 289.3279 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -4.0442 2.7300 0.0000 F 0 0 -4.0400 1.5300 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 8 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Fc1cccc2cc3c(cc12)c4cccc5cccc3c45 > 113600-17-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 270.29974 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 4.9198 1.0958 0.0000 F 0 0 3.7200 1.1200 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 5 1 0 21 16 1 0 M END > Fc1ccc2c3cc4ccccc4cc3c5cccc1c25 > 116208-67-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 270.29974 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 M END > BrCC(Br)COC(=O)C=C > NOCAS_M200 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 271.93452 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.1327 5.8492 0.0000 O 0 0 -8.0544 5.8453 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 1 0 20 21 2 0 21 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc(NC(=O)C)cc2 > 1591-56-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 282.34032 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Oc1ccccc1Cl > 95-57-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.5563 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 N 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Nc1cc2ccccc2c3ccccc13 > 947-73-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 193.24384 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -1.1105 -4.4061 0.0000 O 0 0 -2.1451 -3.7981 0.0000 N 0 0 -3.1887 -4.3905 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8477 2.9320 0.0000 N 0 0 -0.8544 4.1320 0.0000 O 0 0 -1.8838 2.3266 0.0000 O 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1cccc2c1c(cc3cccc(c23)N(=O)O)N(=O)O > 159092-77-0 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26952 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 M END > OCCN(CCO)N=O > 1116-54-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 134.13379 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.5517 0.8722 0.0000 C 0 0 -7.5554 1.9869 0.0000 S 0 0 -6.8054 3.2859 0.0000 C 0 0 -5.3382 2.9741 0.0000 C 0 0 -7.4120 4.6559 0.0000 N 0 0 -6.7053 5.6257 0.0000 O 0 0 -8.6052 4.7834 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 11 1 0 14 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > ON(=O)c1ccc(NC(=O)c2csc(c2)N(=O)O)cc1 > 146795-44-0 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 297.28713 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 M END > CN(C)CCOC(=O)C=C > 2439-35-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 143.18361 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > ClCCNCCCl > 334-22-5 > EPA1 > 1 > NORCHLORM > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 142.02696 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 9 1 0 M END > OC(=O)CCC(=O)Nc1cc(Cl)c(Cl)c(Cl)c1 > 112368-26-0 > CCRIS > 0 > . > RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987 > 0 > 0 > 0 > 1 > 296.53442 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -6.2101 2.0235 0.0000 C 0 0 -6.2811 0.8256 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 N 0 0 1.4602 -3.5278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 0.1046 4.3742 0.0000 O 0 0 1.1273 5.0020 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -2.3912 2.8792 0.0000 O 0 0 -2.3900 4.0792 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 22 6 1 0 22 23 2 0 23 3 1 0 21 24 2 0 24 8 1 0 24 13 1 0 M END > COc1ccc2cc3N(C)CCc4cc(OC)c(OC)c(c2c1)c34 > 70403-80-4 > CCRIS > 0 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 0 > 0 > 0 > 323.38563 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.1368 -3.4973 0.0000 F 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -2.1367 1.8928 0.0000 F 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 M END > Fc1ccc(F)c2c1ccc3ncccc23 > 163275-68-1 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 1 > 215.19818 > CV2 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.8193 4.6606 0.0000 C 0 0 -4.0353 5.9336 0.0000 C 0 0 -4.7489 7.2530 0.0000 C 0 0 -6.2483 7.2947 0.0000 C 0 0 -7.0341 6.0170 0.0000 C 0 0 -6.3205 4.6976 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.4153 2.9701 0.0000 C 0 0 -8.8906 2.6991 0.0000 C 0 0 -9.3937 1.2860 0.0000 C 0 0 -8.4213 0.1438 0.0000 C 0 0 -6.9460 0.4147 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 11 18 2 0 18 19 1 0 19 9 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > COc1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4 > 1728-95-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 326.39112 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 0.0414 9.4425 0.0000 Cl 0 0 0.0367 8.2425 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 5 20 1 0 20 21 2 0 21 2 1 0 M END > Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 > 158729-24-9 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 318.77804 > CV3 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 M END > C1COCO1 > 646-06-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 74.07854 > CV2 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -8.8299 -0.9266 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -2.6016 7.4994 0.0000 N 0 0 -1.5618 8.0984 0.0000 C 0 0 -3.6400 8.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 13 17 1 0 17 18 2 3 18 10 1 0 9 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 1 0 25 27 1 0 M END > CNc1ccc(cc1)C(=C2C=CC(=N(C)C)C=C2)c3ccc(cc3)N(C)C > 8004-87-3 > CCRIS > 1 > . > YAMAGUCHI,T, ADSORPTION OF CARCINOGENIC AND/OR MUTAGENIC PIGMENTS ONDNA-BINDING SEPHAROSE, AGRIC. BIOL. CHEM. 52(3):845-847, 1988 > 0 > 0 > 0 > 0 > 359.50716 > CV3 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 6.7923 -5.9172 0.0000 C 0 0 6.3036 -4.8212 0.0000 O 0 0 4.8111 -4.6641 0.0000 C 0 0 4.1059 -5.6350 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.6819 1.0557 0.0000 O 0 0 5.9880 2.5249 0.0000 C 0 0 7.1275 2.9011 0.0000 O 0 0 5.0927 3.3240 0.0000 C 0 0 3.1391 1.5869 0.0000 C 0 0 3.3851 2.7614 0.0000 O 0 0 1.9988 1.2131 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 2 0 13 15 1 0 7 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 16 23 1 0 23 5 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > COC(=O)c1oc(N(OC(=O)C)C(=O)C)c(c2ccccc2)c1c3ccccc3 > 134170-56-2 > CCRIS > 0 > . > SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN S ALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991 > 0 > 0 > 0 > 1 > 393.38936 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > BrCC(Br)CBr > 96-11-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 280.7838 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 0.0000 -2.5190 0.0000 O 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2c3ccccc3C(=O)c2c1 > 3096-52-4 > CCRIS > 1 > . > WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 227.21545 > CV1 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 22.0998 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > CCC=CCC=CCC=CCCCCCCCC(=O)O > 463-40-1 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y85 > 0 > 0 > 0 > 0 > 278.4296 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.7191 -4.5887 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 O 0 0 0.5656 5.1112 0.0000 C 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 C 0 0 1.3461 6.3901 0.0000 N 0 0 0.7722 7.4440 0.0000 O 0 0 2.5457 6.3605 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=O)Nc1nc(cs1)c2oc(cc2)N(=O)O > 531-82-8 > EPA2 > 1 > ACTOFURAN > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 255.25045 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > CC(=O)Nc1ccnc2ccccc12 > 32433-28-6 > CCRIS > 0 > . > JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991 > 0 > 0 > 0 > 0 > 186.2099 > CV1 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3403 0.7727 0.0000 C 0 0 -3.3399 -0.4273 0.0000 N 0 0 -2.0404 -1.1781 0.0000 P 0 0 -2.0402 0.0219 0.0000 S 0 0 -0.7500 -0.4330 0.0000 N 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 C 0 0 -2.0414 -2.6789 0.0000 N 0 0 -1.2921 -3.8869 0.0000 C 0 0 -2.7921 -3.8859 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 M END > CNP(=S)(N1CC1)N2CC2 > 13687-09-7 > CCRIS > 1 > BISAZIR > DEVI,KR AND REDDY,PP, MUTAGENICITY STUDIES OF AZIRIDINES USING HOSTMEDIATED ASSAY, MED. SCI. RES. 15(19):1175-1176, 1987 > 0 > 1 > 0 > 1 > 177.20764 > CV2 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 0.3972 4.7632 0.0000 Br 0 0 -0.6429 4.1647 0.0000 C 0 0 -0.6460 2.6646 0.0000 C 0 0 -1.9177 1.8773 0.0000 C 0 0 -3.2298 2.6646 0.0000 C 0 0 -4.5015 1.8773 0.0000 C 0 0 -4.5015 0.3432 0.0000 C 0 0 -3.2298 -0.3634 0.0000 C 0 0 -3.2298 -1.8975 0.0000 C 0 0 -1.9177 -2.6242 0.0000 C 0 0 -0.6460 -1.8975 0.0000 C 0 0 0.6258 -2.6242 0.0000 C 0 0 1.9379 -1.8975 0.0000 C 0 0 3.2096 -2.6242 0.0000 C 0 0 4.5217 -1.8975 0.0000 C 0 0 4.5217 -0.3634 0.0000 C 0 0 3.2096 0.3432 0.0000 C 0 0 3.2096 1.8773 0.0000 C 0 0 1.9379 2.6646 0.0000 C 0 0 0.6258 1.8773 0.0000 C 0 0 0.6258 0.3432 0.0000 C 0 0 1.9379 -0.3634 0.0000 C 0 0 -0.6460 -0.3634 0.0000 C 0 0 -1.9177 0.3432 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 21 23 1 0 23 11 1 0 23 24 2 0 24 4 1 0 24 8 1 0 M END > BrCc1c2cccc3ccc4cc5cccc6ccc1c(c56)c4c23 > 105708-74-5 > CCRIS > 1 > . > ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTER ACT. 58(3):253-275,1986 > 0 > 1 > 0 > 1 > 369.25331 > CV1 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Cl 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.9082 3.7448 0.0000 C 0 0 -3.9127 4.9448 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 M END > OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl > 305-03-3 > VITIC > 1 > CHLORAMBU > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 304.21216 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc2nc3c(N)cccc3nc2c1 > 28124-29-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 210.23459 > CV4 $$$$ SciTegic02060916132D 46 49 0 0 0 0 999 V2000 -1.2726 6.3012 0.0000 C 0 0 -1.2693 7.5012 0.0000 S 0 0 -2.5664 8.2560 0.0000 C 0 0 -2.5623 9.7568 0.0000 C 0 0 -1.2587 10.5005 0.0000 N 0 0 0.0377 9.7443 0.0000 C 0 0 0.0319 8.5443 0.0000 O 0 0 1.3413 10.4880 0.0000 C 0 0 2.6376 9.7317 0.0000 O 0 0 3.9413 10.4753 0.0000 C 0 0 3.9460 11.9882 0.0000 C 0 0 5.2494 12.7251 0.0000 C 0 0 6.5481 11.9491 0.0000 C 0 0 6.5344 10.4521 0.0000 C 0 0 7.8242 9.6920 0.0000 C 0 0 7.8105 8.1950 0.0000 N 0 0 6.5071 7.4581 0.0000 C 0 0 5.2174 8.2182 0.0000 C 0 0 5.2310 9.7152 0.0000 C 0 0 -3.8586 10.5131 0.0000 C 0 0 -3.8528 11.7131 0.0000 O 0 0 -5.1622 9.7694 0.0000 N 0 0 -6.4586 10.5257 0.0000 C 0 0 -7.7599 9.7781 0.0000 C 0 0 -7.7641 8.2772 0.0000 C 0 0 -9.0637 7.5281 0.0000 C 0 0 -9.0648 6.0281 0.0000 C 0 0 -7.7663 5.2772 0.0000 C 0 0 -6.4667 6.0262 0.0000 C 0 0 -6.4656 7.5262 0.0000 C 0 0 -6.4527 12.0265 0.0000 C 0 0 -5.4110 12.6221 0.0000 O 0 0 -7.7491 12.7828 0.0000 C 0 0 -8.7908 12.1872 0.0000 O 0 0 -7.7433 14.2836 0.0000 N 0 0 -6.5246 15.1362 0.0000 C 0 0 -6.9797 16.5655 0.0000 S 0 0 -8.4796 16.5744 0.0000 C 0 0 -8.9516 15.1506 0.0000 C 0 0 -10.3767 14.6881 0.0000 C 0 0 -10.6261 13.5144 0.0000 O 0 0 -11.4923 15.6920 0.0000 N 0 0 -12.9198 15.2287 0.0000 C 0 0 -13.8119 16.0313 0.0000 C 0 0 -14.0610 14.8576 0.0000 C 0 0 -13.1693 14.0549 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 4 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 1 0 31 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 35 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 43 45 1 0 43 46 1 0 M END > CSCC(NC(=O)COc1cccc2cnccc12)C(=O)NC(Cc3ccccc3)C(O)C(=O)N4CSCC4C(=O)NC(C)(C)C > 147318-81-8 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y96 > 0 > 0 > 0 > 0 > 667.83854 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 M END > CCCCN(CCCO)N=O > 51938-13-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 160.21413 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 M END > Nc1cc(cc(c1O)N(=O)O)N(=O)O > 96-91-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 203.15276 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CC(Br)Br > 557-91-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 187.86116 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 M END > BrCCOC(=O)C=C > 4823-47-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 179.01188 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 S 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.6460 -5.3970 0.0000 Cl 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.6510 -8.0981 0.0000 F 0 0 -2.6128 -8.6996 0.0000 F 0 0 -1.5727 -8.1014 0.0000 F 0 0 -0.2688 -5.8520 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 12 19 1 0 M END > ON(=O)c1ccccc1SSC(=C(Cl)C(F)(F)F)Cl > 133831-62-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 352.18064 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > OCCCCO > 110-63-4 > VITIC > 0 > BUTAND114 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 90.121 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 0.6405 -3.2863 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -4.2918 -1.9628 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 4 1 0 9 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 2 1 0 18 11 1 0 M END > Cc1cc2c(nc(N)n2C)c3nc(C)c(C)nc13 > 146177-58-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 241.29169 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 S 0 0 1.5608 -0.6002 0.0000 Cl 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 3 6 1 0 6 7 1 0 M END > COP(=S)(Cl)OC > 2524-03-0 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 160.5596 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > CC(=O)OCNC(=O)c1ccc(Cl)cc1 > 103369-09-1 > CCRIS > 0 > . > OVERTON,M, THREADGILL,MD, CHIPMAN,JK, GESCHER,A AND HICKMAN,JA, THEFORMATION AND METABOLISM OF N-HYDROXYMETHYL COMPOUNDS. IX.N-(ACETOXYMETHYL)-4-CHLOROBENZAMIDE, AN ELECTROPHILE BUT NOT A MUTAGEN INSA LMONELLA TYPHIMURIUM, BIOCHEM. PHARMACOL. 35(23):4161-4165, 1986 > 0 > 0 > 0 > 0 > 227.6443 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 8.7499 2.0516 0.0000 O 0 0 7.8086 2.7958 0.0000 N 0 0 7.9827 3.9831 0.0000 O 0 0 6.4140 2.2411 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 3.6284 1.1358 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 5.2389 3.1734 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 N 0 0 -0.2419 0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 S 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 1.7333 -0.7256 0.0000 C 0 0 2.6107 -1.9399 0.0000 N 0 0 3.8045 -1.8182 0.0000 O 0 0 2.1195 -3.0348 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 17 10 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc(cc1)c2nc3SCCn3c2N(=O)O > 106636-48-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.30238 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 2 0 10 3 1 0 10 11 1 0 M END > COc1cccc(C=O)c1O > 148-53-8 > CCRIS > 0 > . > MIKULASOVA,M AND BOHOVICOVA,I, GENOTOXIC EFFECT OF VANILLINDERIVATIVES, BIOLOGIA (BRATISLAVA) 55(3):229-234, 2000 > 0 > 0 > 0 > 0 > 152.14732 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 S 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc2sc3ccccc3c2c1 > 6639-36-7 > CCRIS > 1 > . > WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 231.27035 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 2 0 12 13 1 0 13 14 1 0 14 3 1 0 14 7 2 0 M END > CCc1cccc2c(CCO)c[nH]c12 > 41340-36-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 189.2536 > CV2 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 -1.5116 -2.2055 0.0000 C 0 0 -1.0000 -1.1200 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 2 1 0 M END > CC12OOC1(C)c3ccccc3O2 > 33973-15-8 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 178.1846 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 M END > COC(=O)c1ccccc1N > 134-20-3 > VITIC > 0 > MEANTHRAN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 151.16256 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 2.9973 3.9844 0.0000 O 0 0 3.6436 2.9734 0.0000 N 0 0 4.8424 3.0280 0.0000 O 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON(=O)c1ccc2c3ccccc3c4cccc5ccc1c2c45 > 81340-58-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 299.32271 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 2 0 11 4 1 0 M END > ON(=O)c1ccc(C=O)cc1 > 555-16-8 > CCRIS > 1 > DR9510450 > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 153.13537 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9027 5.2517 0.0000 C 0 0 -5.2032 5.9990 0.0000 C 0 0 -6.5007 5.2464 0.0000 C 0 0 -6.4977 3.7464 0.0000 C 0 0 -5.1971 2.9990 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 M END > Cc1ccc(cc1)S(=O)(=O)NC2CCCCC2 > 80-30-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 253.36046 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 I 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 I 0 0 1 2 1 0 2 3 1 0 M END > ICI > 75-11-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 267.83551 > CV1 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 -8.6560 -3.4233 0.0000 C 0 0 -7.6127 -2.8305 0.0000 N 0 0 -7.6024 -1.3305 0.0000 C 0 0 -6.2982 -0.5894 0.0000 C 0 0 -5.0040 -1.3483 0.0000 N 0 0 -5.0147 -2.8483 0.0000 C 0 0 -6.3188 -3.5894 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.8198 0.0000 C 0 0 0.7446 -4.0306 0.0000 C 0 0 -0.7554 -4.0240 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 3.7372 0.8244 0.0000 N 0 0 4.7737 1.4291 0.0000 O 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 11 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 21 23 1 0 23 15 1 0 23 24 1 0 24 10 2 0 24 25 1 0 25 26 2 0 26 8 1 0 26 27 1 0 M END > CN1CCN(CC1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F > 139495-80-0 > CCRIS > 1 > . > ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC > 0 > 0 > 0 > 0 > 373.3815 > CV3 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 N 0 0 11.4393 -0.5997 0.0000 N 0 0 6.5030 2.2508 0.0000 C 0 0 7.5431 2.8494 0.0000 O 0 0 5.4649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 3 0 9 14 1 0 14 15 2 0 14 16 1 0 M END > CC(C)(C)OC(=O)NC(CN=N#N)C(=O)O > 108283-49-4 > CCRIS > 1 > . > LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987 > 0 > 0 > 0 > 0 > 230.22115 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 Cl 0 0 3.8999 -0.7576 0.0000 C 0 0 3.9040 0.4424 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 4.9329 -3.1621 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 M END > ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl > NOCAS_M383 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 320.0412 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.1385 -3.3418 0.0000 Br 0 0 -2.8218 -2.1229 0.0000 Br 0 0 -2.3548 0.7651 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 M END > OC1OC(=O)C(=C1C(Br)Br)Br > 132059-53-1 > CCRIS > 1 > . > RAMOS,I LLOVERAS,M SOLANS,X HUICI,A AND MESSEGUER,A, BROMINATEDANALOGS OF 3-CHLORO-4-(DICHLORO-METHYL)-5-HYDROXY-2(5H)-FURANONE: PREPARATIONSOF 3-CHLORO-4-(BROMOCHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE AND MUTAGENICITYSTUDIES, ENVIRON. TOXICOL. CHEM. 19(11):2631-2636, 2000 > 0 > 1 > 0 > 1 > 350.78752 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=O)Nc1cccc(N)c1C(=O)O > 5623-11-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 194.1873 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 -4.9494 -0.9039 0.0000 O 0 0 -3.9067 -3.0027 0.0000 N 0 0 -5.2049 -3.7560 0.0000 C 0 0 -5.2025 -5.2568 0.0000 C 0 0 -6.2404 -5.8591 0.0000 O 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -1.2928 2.6973 0.0000 O 0 0 -1.2928 -2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 11 1 0 16 17 2 3 17 2 1 0 17 18 1 0 10 19 1 0 M END > CC1=C(C(=O)NCCO)N(=C2C=CC=CC2=N1O)O > 23696-28-8 > CCRIS > 1 > OLAQUINDO > NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989 > 0 > -1 > 0 > 0 > 267.28107 > CV1 $$$$ SciTegic02060916132D 34 36 0 0 0 0 999 V2000 9.6275 7.9743 0.0000 C 0 0 9.3531 6.8061 0.0000 C 0 0 7.9165 6.3718 0.0000 C 0 0 7.5733 4.9108 0.0000 C 0 0 6.1366 4.4765 0.0000 C 0 0 5.7935 3.0155 0.0000 C 0 0 6.6682 2.1940 0.0000 O 0 0 4.3568 2.5813 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.6742 -2.1194 0.0000 O 0 0 3.3446 -1.7734 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 0.8711 -1.3689 0.0000 O 0 0 -0.4667 -0.7156 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -1.2578 -3.2094 0.0000 C 0 0 -2.3714 -4.2156 0.0000 C 0 0 -2.0577 -5.6833 0.0000 C 0 0 -3.1713 -6.6895 0.0000 C 0 0 -2.9205 -7.8630 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -4.1575 -2.2219 0.0000 C 0 0 -5.2896 -1.8240 0.0000 O 0 0 -3.9364 -3.4014 0.0000 O 0 0 -3.3290 0.1556 0.0000 C 0 0 -4.4762 0.5077 0.0000 O 0 0 -2.2245 1.1978 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 0.1244 1.9290 0.0000 O 0 0 1.6490 1.9290 0.0000 C 0 0 2.1824 3.0039 0.0000 O 0 0 2.5823 0.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 17 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 23 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 16 1 0 30 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 9 1 0 34 14 2 0 M END > CCCCCC(=O)Cc1cc(O)cc2Oc3c(CCCCC)c(C(=O)O)c(O)cc3OC(=O)c12 > 84-24-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 470.51159 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 M END > CC=CC=O > 4170-30-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 70.08983 > CV1 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 2.5571 2.6837 0.0000 O 0 0 1.5200 2.0800 0.0000 C 0 0 0.2700 2.7900 0.0000 C 0 0 0.2578 3.9899 0.0000 O 0 0 -0.9900 2.0400 0.0000 C 0 0 -2.2400 2.7900 0.0000 C 0 0 -3.5500 2.0400 0.0000 C 0 0 -3.5500 0.5600 0.0000 C 0 0 -4.7600 -0.1400 0.0000 C 0 0 -4.7600 -1.6500 0.0000 C 0 0 -3.5000 -2.3100 0.0000 C 0 0 -2.2000 -1.6100 0.0000 C 0 0 -0.9400 -2.3100 0.0000 C 0 0 0.3100 -1.5700 0.0000 C 0 0 2.8700 -1.5700 0.0000 C 0 0 4.1300 -2.3100 0.0000 C 0 0 5.3800 -1.6100 0.0000 C 0 0 5.4100 0.0000 0.0000 C 0 0 4.0900 0.6500 0.0000 C 0 0 2.8700 -0.1400 0.0000 C 0 0 1.5200 0.6100 0.0000 C 0 0 0.3100 -0.1000 0.0000 C 0 0 -0.9900 0.6100 0.0000 C 0 0 -2.2400 -0.1400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 2 1 0 21 22 2 3 22 14 1 0 22 23 1 0 23 5 1 0 23 24 2 0 24 8 1 0 24 12 1 0 M END > OC1C(O)c2ccc3cccc4cc5c6ccccc6C1=c5c2c34 > 99520-57-7 > CCRIS > 0 > . > RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985 > 0 > 1 > 0 > 0 > 310.34535 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 6 1 0 M END > OC(=O)C=Cc1ccc(O)c(O)c1 > 331-39-5 > EPA2 > 0 > CAFFEATE > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 1 > 0 > 180.15741 > TRAIN $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 F 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 5 1 0 11 12 2 0 12 2 1 0 M END > Fc1cnc2cccc(F)c2c1 > 191861-15-1 > CCRIS > 0 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 0 > 0 > 0 > 165.1395 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.1374 0.1349 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 7 16 1 0 16 17 2 0 17 4 1 0 M END > OC(=O)c1ccc(CCC(=O)CCC#N)cc1 > 142382-12-5 > CCRIS > 1 > . > TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992 > 0 > 0 > 0 > 0 > 231.24722 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCCCCl > 109-69-3 > VITIC > 0 > BUTYLCHLO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 92.56726 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > NNCCO > 109-84-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 1 > 0 > 76.09772 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 O 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > COc1cc(cc(OC)c1O)C(=O)C > 2478-38-8 > EPA1 > 0 > ACETOSYRI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 196.19988 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 5.2440 0.0000 C 0 0 -6.4996 6.4440 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 3 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(C=Cc2cccc(c2)C#N)cc1 > 159394-72-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 252.26798 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 -4.3812 -1.0207 0.0000 Cl 0 0 -3.3407 -0.4229 0.0000 C 0 0 -3.3385 0.7771 0.0000 Cl 0 0 -4.3787 0.1791 0.0000 Cl 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 M END > ClC(Cl)(Cl)CC1CO1 > NOCAS_M131 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 175.4409 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 M END > CC(=O)OC=C > 108-05-4 > VITIC > 0 > A-105;CORVIC;DR9607341 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 86.08924 > CV4 $$$$ SciTegic02060916132D 23 23 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 O 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 3.8933 0.7554 0.0000 C 0 0 4.9305 1.3590 0.0000 O 0 0 2.5912 1.5016 0.0000 C 0 0 2.5866 2.7016 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 9 1 0 18 19 1 0 7 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 M END > OCC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO > 585-86-4 > EPA1 > 0 > MALTITOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 344.31236 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 C 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 11 2 0 20 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > C1CCc2c(C1)ccc3cc4CCc5ccccc5c4cc23 > 16310-69-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 284.3942 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1cccc(c1N)N(=O)O > 570-24-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 154.16649 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -2.3471 2.0162 0.0000 Cl 0 0 -1.3582 2.6960 0.0000 C 0 0 0.0000 2.0116 0.0000 C 0 0 1.2337 2.9017 0.0000 C 0 0 1.1398 4.0980 0.0000 Cl 0 0 0.3109 0.7498 0.0000 C 0 0 -0.9509 0.0731 0.0000 C 0 0 -1.4995 -1.0789 0.0000 C 0 0 -1.2612 -2.2550 0.0000 Cl 0 0 -2.6500 -0.7376 0.0000 Cl 0 0 -0.2194 -0.6035 0.0000 C 0 0 1.2800 -0.4481 0.0000 C 0 0 1.9758 -1.4258 0.0000 Cl 0 0 0.8595 -1.1887 0.0000 C 0 0 1.2132 -2.3353 0.0000 Cl 0 0 1.4995 0.0549 0.0000 C 0 0 2.6517 0.3902 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 3 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 6 1 0 16 17 1 0 M END > ClCC1(CCl)C2CC(Cl)(Cl)C1(CCl)C(Cl)C2Cl > 51775-36-1 > CCRIS > 0 > . > STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243 -246, 1998 > 0 > 0 > 0 > 1 > 379.36533 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 Si 0 0 3.9000 1.9500 0.0000 C 0 0 2.8608 1.3502 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 Si 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.5391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C > 107-51-7 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > -1 > 0 > 0 > 236.53145 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 M END > CCCN(CCCC(=O)O)N=O > 56316-37-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 174.19766 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 1.4975 -3.0485 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 4 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 2 1 0 21 12 1 0 M END > Cc1cc2C(O)C(O)C=Cc2c3cc4ccccc4cc13 > 98600-98-7 > CCRIS > 1 > . > MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985 > 0 > 0 > 0 > 0 > 276.32914 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCCCO > 71-36-3 > VITIC > 0 > BUTANOL;DR9703386 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 74.1216 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 I 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > ICCc1ccccc1 > 17376-04-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 232.06153 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 7.7999 -1.2000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 0.1503 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 3 12 1 0 M END > CSC(=NOC(=O)N(C)N=O)C > 57117-24-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 191.20826 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 5.4204 8.3546 0.0000 Cl 0 0 3.5808 6.9034 0.0000 C 0 0 2.7788 7.7961 0.0000 Cl 0 0 3.1158 5.4773 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 6.1201 -2.1080 0.0000 C 0 0 6.9164 -1.2102 0.0000 Cl 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 14 1 0 10 22 1 0 22 7 1 0 22 23 2 0 23 4 1 0 8 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 2 0 33 26 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)c3ccc(Cl)c(Cl)c3)c2c1)C(=O)c4ccc(Cl)c(Cl)c4 > 106532-75-6 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 543.20674 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1.5548 -3.6021 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 5 1 0 14 15 1 0 2 16 1 0 M END > ClC(=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl > 29082-74-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 379.7096 > CV5 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.2074 -13.6866 0.0000 C 0 0 2.6971 -12.5911 0.0000 C 0 0 1.8174 -11.3750 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 S 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 0.0000 2.4760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 3 16 11 1 0 M END > CCCCCCCCSCN1CN(C)C=C1 > 68279-00-5 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 242.42393 > CV1 $$$$ SciTegic02060916132D 18 23 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1907 0.0000 0.0000 O 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 2 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 4 1 0 18 8 2 0 M END > O1C2C1c3cccc4C5OC5c6cccc2c6c34 > 55400-88-9 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 0 > 0 > 1 > 234.24939 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.9414 -0.8890 0.0000 O 0 0 0.7500 -1.0323 0.0000 S 0 0 0.2457 -2.1212 0.0000 O 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 M END > O=S1(=O)CC=CC1 > 77-79-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 118.15424 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > CCCCCCC=C > 111-66-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 112.21264 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -5.6803 -0.5690 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > CCCCC1CO1 > 1436-34-6 > CCRIS > 0 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 1 > 0 > 1 > 100.15888 > CV3 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 -3.0795 -0.5777 0.0000 S 0 0 -2.0404 -1.1781 0.0000 P 0 0 -0.7500 -0.4330 0.0000 N 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 C 0 0 -2.0414 -2.6789 0.0000 N 0 0 -1.2921 -3.8869 0.0000 C 0 0 -2.7921 -3.8859 0.0000 C 0 0 -2.0402 0.3227 0.0000 N 0 0 -1.2900 1.5301 0.0000 C 0 0 -2.7900 1.5303 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 M END > S=P(N1CC1)(N2CC2)N3CC3 > 52-24-4 > VITIC > 1 > THIOTEPA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 189.21834 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 F 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Fc1c(F)c(F)c(Cl)c(F)c1F > 344-07-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 202.50921 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.4338 0.2503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1.2761 -0.7669 0.0000 N 0 0 1.2770 -1.9669 0.0000 C 0 0 0.4095 -0.2678 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 3 8 1 0 8 9 1 0 8 10 1 0 M END > CNP(=O)(N(C)C)N(C)C > 10159-46-3 > CCRIS > 1 > . > SARRIF,AM, KRAHN,DF, DONOVAN,SM AND O'NEIL,RM, EVALUATION OFHEXAMETHYLPHOSPHORAMIDE FOR GENE MUTATIONS IN SALMONELLA TYPHIMURIUM USING PLATEINCORPORATION, PREINCUBATION, AND SUSPENSION ASSAYS, MUTAT. RES.380(1-2):167-177, 1997 > 0 > 0 > 0 > 0 > 165.1738 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 Br 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 Br 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -3.8948 -0.4516 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 6 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 M END > Brc1cc(Br)c(c(Br)c1)c2c(Br)cc(Br)cc2Br > 36355-01-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 627.58416 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.2991 0.6002 0.0000 C 0 0 -6.3014 -0.5998 0.0000 C 0 0 -7.3420 -1.1974 0.0000 O 0 0 -5.0029 -1.3524 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5225 -2.8202 0.0000 O 0 0 -3.8372 -3.5442 0.0000 C 0 0 -3.8623 -4.7439 0.0000 O 0 0 -4.8639 -2.9229 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 8 1 0 16 11 1 0 9 17 2 0 17 5 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)C > 64724-48-7 > CCRIS > 0 > . > CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985 > 0 > 1 > 0 > 1 > 281.3059 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 5.0356 1.5781 0.0000 N 0 0 5.0337 2.7781 0.0000 O 0 0 6.0760 0.9801 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 12 17 1 0 17 18 2 0 17 19 1 0 M END > ON(=O)c1ccc2oc3ccc(cc3c2c1)N(=O)O > 144280-50-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 262.21819 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 3 0 M END > ClCC#N > 107-14-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 75.49698 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 4.9298 -5.8604 0.0000 C 0 0 3.8917 -5.2586 0.0000 N 0 0 2.8516 -5.8570 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 N 0 0 3.8990 -0.7582 0.0000 C 0 0 5.1966 -1.5123 0.0000 C 0 0 6.5510 -0.8979 0.0000 C 0 0 7.5493 -2.0175 0.0000 C 0 0 6.7930 -3.3129 0.0000 C 0 0 5.3273 -2.9939 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CN(C)CCN(Cc1cccs1)c2ccccn2 > 135-23-9 > VITIC > 0 > METHAPYRI;METHAPFUM;METHPYHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 261.38576 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 2 1 0 13 14 2 0 M END > ClC1=C(Cl)C(=O)c2ccccc2C1=O > 117-80-6 > EPA1 > 1 > DICHLONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 227.04356 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 4.0871 -1.7275 0.0000 O 0 0 3.0410 -2.3153 0.0000 N 0 0 3.0274 -3.5152 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 12 1 0 M END > ON(=O)c1cc2ccccc2c3ccccc13 > 954-46-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 225.24264 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 16 18 2 0 18 2 1 0 18 7 1 0 M END > Oc1ccc(O)c2c(O)c3ccccc3c(O)c12 > 476-60-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 242.22679 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -5.1923 -7.2071 0.0000 O 0 0 -6.4914 -5.2571 0.0000 N 0 0 -6.4915 -3.7571 0.0000 C 0 0 -7.5307 -3.1571 0.0000 O 0 0 -5.1925 -3.0071 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 2 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 13 1 0 M END > CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 > 66-81-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 281.34742 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > OC(=O)c1cccc(c1)N(=O)O > 121-92-6 > VITIC > 1 > NITROBENM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 169.13478 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 F 0 0 -1.0394 3.6005 0.0000 F 0 0 -0.0006 4.2008 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > Nc1cc(ccc1Cl)C(F)(F)F > 121-50-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 195.5695 > CV1 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 1.4500 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 N 0 0 -3.3000 -0.8000 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -2.1100 1.2400 0.0000 C 0 0 -0.9200 0.5600 0.0000 C 0 0 0.2500 1.2400 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 1 1 0 11 9 1 0 M END > C1Cc2ncccc2C3OC13 > 130536-45-7 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 1 > 147.17386 > CV5 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > CCCCOC(=O)C=CC(=O)OCCCC > 105-76-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 228.2848 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 M END > CCCCN(CCCC(=O)O)N=O > 38252-74-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 188.22423 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 O 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Cl 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 7 1 0 5 16 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Nc1ccc(Cc2cc(O)c(N)c(Cl)c2)cc1Cl > 115084-48-5 > CCRIS > 0 > . > KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):1 9-24, 1991 > 0 > 0 > 0 > 1 > 283.15318 > CV2 $$$$ SciTegic02060916132D 8 9 0 0 0 0 999 V2000 -3.7900 -1.8100 0.0000 C 0 0 -4.2300 -0.2500 0.0000 C 0 0 -3.0900 0.8700 0.0000 O 0 0 -1.5100 0.4400 0.0000 C 0 0 -1.0800 -1.0700 0.0000 C 0 0 -2.2400 -2.2200 0.0000 C 0 0 0.0000 -2.2500 0.0000 C 0 0 0.4100 -0.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 1 0 8 5 1 0 M END > C1COCC2(C1)CO2 > 185-75-1 > CCRIS > 1 > . > SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989 > 0 > 1 > 0 > 1 > 114.1424 > CV3 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 11 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cc1c2ccccc2cc3c4C=CC(O)C(O)c4ccc13 > 62641-70-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 276.32914 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -5.1977 2.9828 0.0000 S 0 0 -5.1903 1.4820 0.0000 C 0 0 -6.2262 0.8763 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 2 0 17 8 1 0 6 18 2 0 18 19 1 0 19 20 2 0 20 4 1 0 20 21 1 0 M END > CCSc1cc(Cc2ccc(N)c(SCC)c2)ccc1N > 70883-13-5 > CCRIS > 1 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 1 > 318.49998 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CC(C)(C)N(=O)O > 594-70-7 > CCRIS > 0 > . > CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSA Y, MUTAT. RES.261(3):197-207, 1991 > 0 > 0 > 0 > 0 > 105.13564 > CV4 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 M END > CCCCCCCCCC=C > 821-95-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 154.29238 > CV2 $$$$ SciTegic02060916132D 50 49 0 0 0 0 999 V2000 6.4896 6.4488 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 7.7929 4.5002 0.0000 C 0 0 7.7960 2.9994 0.0000 C 0 0 6.7578 2.3976 0.0000 C 0 0 9.0968 2.2508 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 O 0 0 4.9351 2.8526 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 15.5999 -1.2000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 C 0 0 25.9998 -1.2000 0.0000 C 0 0 27.0392 0.5997 0.0000 N 0 0 10.4030 -1.5008 0.0000 O 0 0 11.7038 -2.2494 0.0000 C 0 0 12.7420 -1.6476 0.0000 O 0 0 11.7069 -3.7502 0.0000 C 0 0 13.0077 -4.4988 0.0000 C 0 0 13.0108 -5.9996 0.0000 C 0 0 14.3116 -6.7482 0.0000 C 0 0 14.3141 -7.9482 0.0000 O 0 0 15.3498 -6.1463 0.0000 O 0 0 14.3077 -3.7488 0.0000 C 0 0 15.3472 -4.3484 0.0000 O 0 0 14.3077 -2.5488 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 20 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 43 48 1 0 48 49 2 0 48 50 1 0 M END > CCCC(C)CC(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O > NOCAS_M408 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 721.82996 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.3272 -3.6028 0.0000 O 0 0 -0.2489 -3.5938 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 6 14 1 0 14 15 2 0 14 16 1 0 M END > ON(=O)c1cc(c2ccccc2c1)N(=O)O > 606-37-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 222.19739 > CV1 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 -3.9045 -13.9614 0.0000 C 0 0 -3.9041 -12.7614 0.0000 C 0 0 -4.9434 -12.1615 0.0000 C 0 0 -2.6046 -12.0106 0.0000 C 0 0 -2.6042 -10.5098 0.0000 C 0 0 -1.3047 -9.7589 0.0000 C 0 0 -1.3042 -8.2581 0.0000 C 0 0 -0.0047 -7.5072 0.0000 C 0 0 -0.0043 -6.0064 0.0000 C 0 0 1.2952 -5.2556 0.0000 C 0 0 1.2956 -3.7547 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5562 -2.4033 0.0000 O 0 0 2.5973 -1.5030 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8935 -3.7569 0.0000 O 0 0 3.8914 -5.2577 0.0000 C 0 0 5.1879 -6.0122 0.0000 C 0 0 5.1828 -7.5122 0.0000 C 0 0 3.8812 -8.2578 0.0000 C 0 0 2.5847 -7.5034 0.0000 C 0 0 2.5898 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 12 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc2ccccc2 > 29761-21-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 390.4529 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.6388 -2.1014 0.0000 O 0 0 2.6000 -1.5007 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.4338 0.2503 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1.2732 -0.7619 0.0000 C 0 0 0.4081 -0.2604 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > OCC(CBr)(CBr)CBr > 1522-92-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 324.83636 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.5159 -1.5300 0.0000 C 0 0 2.5200 -0.3300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 N 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 2.5159 3.8000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -1.2800 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 1.2600 0.4000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 11 2 0 M END > Cc1c2ccncc2c(C)c3c4ccccc4[nH]c13 > 519-23-3 > EPA1 > 1 > ELLIPTICI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 246.30645 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 2 1 0 M END > ON1=Cc2ccncc2C=N1 > 162022-85-7 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 0 > 149.14997 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 M END > COc1ccc(cc1)N=O > 1516-21-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 137.13598 > CV4 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.2886 -5.2810 0.0000 C 0 0 1.2848 -6.4810 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 15 17 1 0 17 18 1 0 17 19 1 0 M END > CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C > 333-41-5 > VITIC > 0 > DIAZINON > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 304.3455 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 1.5000 0.0000 C 0 0 8.8394 2.0997 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 3 0 M END > N#CCCCCC#N > 111-69-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 108.14112 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 3 1 0 12 13 1 0 M END > COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > 1825-21-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 280.36311 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7907 -1.5158 0.0000 N 0 0 -8.8311 -0.9180 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Cl 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 13 15 2 0 15 7 1 0 5 16 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Nc1ccc(Cc2ccc(NO)c(Cl)c2)cc1Cl > 115084-47-4 > CCRIS > 1 > . > KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):1 9-24, 1991 > 0 > 1 > 0 > 1 > 283.15318 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > COc1ccc(cc1N(=O)O)N(=O)O > 119-27-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 202.1647 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9311 0.1463 0.0000 C 0 0 -3.8928 0.7478 0.0000 O 0 0 -2.5914 0.0000 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 2.5914 0.0000 0.0000 O 0 0 1.2957 0.7482 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 -1.2957 0.7482 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 3.8980 -2.2352 0.0000 N 0 0 4.9322 -1.6265 0.0000 O 0 0 3.9084 -3.4352 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 3 1 0 14 15 2 0 15 6 1 0 15 10 1 0 8 16 1 0 16 17 2 0 16 18 1 0 M END > COc1ccc2C=C(Oc3cccc1c23)N(=O)O > 105052-39-9 > EPA1 > 1 > R-7779 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 245.23074 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > ON(=O)C1=CC=N(O)c2ccccc12 > 56-57-5 > CCRIS > 1 > NITROQUOX > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 194.1873 > CV2 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 4.6670 -7.6677 0.0000 C 0 0 4.6369 -6.4681 0.0000 C 0 0 5.6763 -5.8683 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8983 -0.7549 0.0000 C 0 0 4.9386 -0.1567 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.1369 -6.4628 0.0000 C 0 0 3.0984 -7.6622 0.0000 C 0 0 2.1018 -5.8557 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 3 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 15 23 2 0 23 11 1 0 4 24 1 0 24 2 1 0 24 25 1 0 24 26 1 0 M END > CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C > 39515-41-8 > CCRIS > 0 > FENPROPAT > RYU,JC, KIM,KR, KIM,HJ, RYU,EK, LEE,SY, JUNG,SO, YOUN,JY, KIM,MH ANDKWON,OS, EVALUATION OF THE GENETIC TOXICITY OF SYNTHETIC CHEMICALS (II), APYRETHROID INSECTICIDE, FENPROPATHRIN, ARCH. PHARMACOL. RE S. 19(4):251-257,1996 > 0 > 0 > 0 > 0 > 349.42292 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 -5.6803 -0.5690 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -4.6442 -2.3706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 M END > CC(C)OCC1CO1 > NOCAS_M155 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 116.15827 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Cc1ccccc1Cl > 95-49-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 126.58348 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 2 1 0 11 6 1 0 M END > OC1OCC=C2OC(=O)C=C12 > NOCAS_M510 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 154.12014 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5934 -4.2039 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9374 0.1440 0.0000 O 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 2 0 M END > O=C=Nc1ccc(cc1)N=C=O > 104-49-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 160.12956 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 8.3146 -2.5273 0.0000 C 0 0 7.1146 -2.5384 0.0000 O 0 0 6.3513 -1.2462 0.0000 P 0 0 6.9413 -0.2013 0.0000 S 0 0 7.8812 -1.2293 0.0000 O 0 0 8.4703 -0.1839 0.0000 C 0 0 4.8506 -1.2602 0.0000 S 0 0 4.0872 0.0320 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 9 1 0 18 19 2 0 M END > COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O > 732-11-6 > EPA1 > 1 > PHOSMET > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 317.32104 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > CCCCOCCOCCOCCCC > 112-73-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 218.33304 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > C=Cc1ccccn1 > 100-69-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 105.13718 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > CN(C)CCOC(=O)C(=C)C > 2867-47-2 > CCRIS > 1 > EUDRAGITE;DMAEMETHA > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 157.21019 > CV3 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.2296 6.3423 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 5.9752 -5.7969 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 10 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 8 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)CCCCl)c2c1)C(=O)CCCCl > 106532-65-4 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 406.28418 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.2204 3.8980 0.0000 C 0 0 1.4446 2.9825 0.0000 O 0 0 1.9500 1.5700 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5116 -2.2055 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 1 0 13 15 1 0 15 3 1 0 15 7 2 0 M END > COc1cccc2OC3(C)OOC3(C)c12 > 128753-87-7 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 208.21058 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.6440 -1.2674 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 N 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -2.3778 -2.2703 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 0.7217 -2.6214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Cc1cnc2cc3nc(N)n(C)c3c(C)c2n1 > 156243-39-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26511 > CV3 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 3.5948 1.9390 0.0000 C 0 0 2.9300 0.9400 0.0000 C 0 0 3.5600 -0.3100 0.0000 C 0 0 2.7600 -1.4800 0.0000 C 0 0 1.3300 -1.3800 0.0000 C 0 0 0.1100 -2.4500 0.0000 C 0 0 -1.2000 -1.5400 0.0000 C 0 0 -3.0100 -1.7400 0.0000 C 0 0 -4.0100 -0.2200 0.0000 C 0 0 -3.1100 1.3300 0.0000 C 0 0 -1.2900 1.2400 0.0000 C 0 0 -0.4900 2.4100 0.0000 C 0 0 0.8900 2.3100 0.0000 C 0 0 1.5100 1.0400 0.0000 C 0 0 0.7200 -0.1100 0.0000 C 0 0 -0.6700 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 5 1 0 15 16 2 0 16 7 1 0 16 11 1 0 M END > Cc1ccc2Cc3cccc4ccc1c2c34 > 98090-89-2 > CCRIS > 1 > . > RICE,JE, MAKOWSKI,GS, HOSTED,TJ,JR AND LAVOIE,EJ, METHYLENE-BRIDGEDBAY REGION CHRYSENE AND PHENANTHRENE DERIVATIVES AND THEIR KETO ANALOGS:MUTAGENICITY IN SALMONELLA TYPHIMURIUM AND TUMOR INITIATING A CTIVITY ON MOUSESKIN, CANCER LETT. 27(2):199-206, 1985 > 0 > 1 > 0 > 0 > 204.26647 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 0.6405 -3.2863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 10 1 0 15 16 1 0 11 17 1 0 17 5 1 0 17 18 2 0 18 2 1 0 M END > Cc1cnc2c(C)c(C)c3c(nc(N)n3C)c2n1 > 146177-60-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 241.2917 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Cc1ccc2c(c1)cc3ccc4cccc5ccc2c3c45 > 63041-76-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.8232 -8.8736 0.0000 C 0 0 -4.7796 -8.2813 0.0000 N 0 0 -3.7450 -8.8893 0.0000 C 0 0 -4.7676 -6.7805 0.0000 C 0 0 -3.4624 -6.0397 0.0000 C 0 0 -3.4504 -4.5389 0.0000 N 0 0 -2.1451 -3.7981 0.0000 C 0 0 -1.1105 -4.4061 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 N 0 0 -0.8205 -1.5498 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > CN(C)CCNC(=O)c1cccc2c3ccccc3cnc12 > 131862-15-2 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > -1 > 0 > 0 > 293.36296 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.8208 1.3475 0.0000 N 0 0 5.4075 2.3944 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 3 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > Cn1c(N=N#N)nc2ncc(cc12)c3ccccc3 > 135577-57-0 > CCRIS > 1 > . > WILD,D, WATKINS,BE AND VANDERLAAN,M, AZIDO-AND NITRO-PHIP, RELATIVESOF THE HETEROCYCLIC ARYLAMINE AND FOOD MUTAGEN PHIP - MECHANISM OF THEIRMUTAGENICITY IN SALMONELLA, CARCINOGENESIS 12(6):1091-1096, 1991 > 0 > 0 > 0 > 0 > 250.25869 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 F 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 12 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2cccc(F)c2 > 146795-36-0 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 268.26416 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.5548 -3.6021 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 4 12 1 0 M END > ON(=O)C(=Cc1ccccc1)Br > 7166-19-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 230.05862 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.3394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CC(C)Cl > 75-29-6 > EPA3 > 1 > ISOPROPCL > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 78.54068 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 M END > CCO > 64-17-5 > VITIC > 0 > ETHANOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 46.06844 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 N 0 0 -5.2109 -0.7445 0.0000 C 0 0 -6.5125 -1.4901 0.0000 C 0 0 -7.8091 -0.7359 0.0000 C 0 0 -7.8042 0.7641 0.0000 C 0 0 -6.5027 1.5098 0.0000 C 0 0 -5.2061 0.7556 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > O=C1C=C(Nc2ccccc2)C(=O)c3ccccc13 > 6628-97-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 249.26404 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > CC(CC(=O)O)C(=O)O > NOCAS_M420 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 132.11462 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 S 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 8 9 2 0 M END > OCC1SCCN1N=O > NOCAS_M278 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 148.18351 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CC(O)C(=O)NCCO > 5422-34-4 > CCRIS > 1 > HOETLACTN > SATORY,E, CSUKAS,I AND RACZ,I, DATA ON THE MUTAGENIC AND CELL TOXICEXAMINATIONS OF DIFFERENT PHARMACEUTICAL ADDITIVES II , ACTA PHARM. HUNG. 56(3)97-108, 1986 > 0 > 0 > 0 > 0 > 133.14573 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.0523 -3.3655 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > Cc1cc2c3ccccc3ccc2c4ccccc14 > 1705-85-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 4.2799 -0.6706 0.0000 O 0 0 4.6553 -1.8103 0.0000 C 0 0 5.8302 -2.0547 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 N 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 O 0 0 6.0699 -6.0824 0.0000 C 0 0 7.5396 -6.3865 0.0000 O 0 0 8.0120 -7.8110 0.0000 C 0 0 7.0129 -8.9299 0.0000 C 0 0 7.4822 -10.3546 0.0000 C 0 0 6.6829 -11.2496 0.0000 Cl 0 0 8.9507 -10.6605 0.0000 C 0 0 9.3261 -11.8002 0.0000 Cl 0 0 9.9498 -9.5417 0.0000 C 0 0 9.4805 -8.1170 0.0000 C 0 0 10.2799 -7.2220 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 20 1 0 27 28 1 0 M END > OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3cc(Cl)c(Cl)cc3Cl > 66789-82-0 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984 > 0 > 0 > 0 > 0 > 441.6924 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 3.4342 -0.5401 0.0000 O 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -5.3950 -4.4193 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 8 1 0 20 21 2 0 21 11 1 0 21 16 1 0 6 22 1 0 22 2 1 0 22 23 1 0 M END > OC1C=Cc2c(cc3ccc4c(O)ccc5ccc2c3c45)C1O > 99346-47-1 > CCRIS > 1 > . > GLATT,H, SEIDEL,A, SCHRODE,R, RIBEIRO,O, KIRKBY,CA, HIROM,PC ANDOESCH,F, 3-HYDROXYBENZO[A]PYRENE-7,8-DIHYDRODIOL COMPARED WITHBENZO[A]PYRENE-7,8- DIHYDRODIOL AND 3-HYDROXYBENZO[A]PYRENE WITH REGARD TO MUTAGENICITY, POLYNUCL. AROMAT. HYDROCARBONS: MEAS., MEANS, METAB., 11TH INT.SYMP. (1987) PP. 357-368, 1991 > 0 > 1 > 0 > 0 > 302.32335 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.6405 -3.2863 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 5 1 0 10 11 1 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 2 1 0 17 12 1 0 M END > Cc1c(C)c2c(nc(N)n2C)c3nccnc13 > 146177-59-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26511 > CV1 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 O 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 O 0 0 15.5999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > CC(=O)OCCOCCOCCOC(=O)C > 111-21-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 234.24632 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 4.1608 -0.6002 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 8.0608 1.3502 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 14.0390 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C > 78-63-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 290.43875 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > CC(C)(C)c1ccc(O)c(O)c1 > 98-29-3 > VITIC > 0 > TBUPYROC4 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 166.21696 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Clc1ccc2ccccc2c1 > 91-58-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 162.61558 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 M END > CCCCCC(=O)OCC > 123-66-0 > EPA1 > 0 > ETCAPROAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 144.21143 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(C)CO > 78-83-1 > VITIC > 0 > ISOBUTALC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 74.1216 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 7.5395 -1.3388 0.0000 O 0 0 6.4969 0.4591 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 8 14 1 0 14 15 2 0 14 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 M END > NC(CSc1ccc(cc1N(=O)O)N(=O)O)C(=O)O > 23815-63-6 > CCRIS > 1 > . > KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICI ENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987 > 0 > 1 > 0 > 0 > 291.28101 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -6.0400 -0.7593 0.0000 Cl 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 12 1 0 10 18 2 0 18 6 1 0 M END > CC(=O)N(Cl)c1ccc2c(Cc3ccccc23)c1 > 7151-65-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 257.71488 > CV3 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 1.9402 -11.1004 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CCCCOC(=O)C=Cc1oc(cc1)N(=O)O > 90147-19-6 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 241.2405 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7907 -1.5158 0.0000 N 0 0 -8.8311 -0.9180 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Cl 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 10 13 1 0 13 14 1 0 13 15 2 0 15 7 1 0 5 16 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Nc1ccc(Cc2ccc(N=O)c(Cl)c2)cc1Cl > 119260-67-2 > CCRIS > 0 > . > KUSLIKIS,BI, TROSKO,JE AND BRASELTON,WE, JR., MUTAGENICITY AND EFFECTON GAP- JUNCTIONAL INTERCELLULAR COMMUNICATION OF4,4'-METHYLENEBIS(2-CHLOROANILINE) AND ITS OXIDIZED METABOLITES, MUTAGENESIS6(1):1 9-24, 1991 > 0 > 1 > 0 > 1 > 281.1373 > CV4 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 -5.4300 1.3600 0.0000 C 0 0 -5.5200 -0.1600 0.0000 C 0 0 -4.2300 -1.0100 0.0000 C 0 0 -2.8500 -0.3100 0.0000 C 0 0 -2.7600 1.2100 0.0000 C 0 0 -4.0500 2.0400 0.0000 C 0 0 -1.3800 1.9000 0.0000 C 0 0 -0.1100 1.0600 0.0000 C 0 0 1.2600 1.7500 0.0000 C 0 0 1.3400 3.3000 0.0000 C 0 0 2.7300 3.9900 0.0000 C 0 0 4.0100 3.1500 0.0000 C 0 0 3.9300 1.6100 0.0000 C 0 0 2.5400 0.9100 0.0000 C 0 0 2.4700 -0.6200 0.0000 C 0 0 3.7600 -1.4600 0.0000 C 0 0 3.6700 -3.0000 0.0000 C 0 0 2.2900 -3.6900 0.0000 C 0 0 1.0000 -2.8500 0.0000 C 0 0 -0.3700 -3.5500 0.0000 C 0 0 -1.6400 -2.7000 0.0000 C 0 0 -1.5600 -1.1500 0.0000 C 0 0 -0.2000 -0.4600 0.0000 C 0 0 1.0900 -1.3100 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 4 1 0 22 23 1 0 23 8 1 0 23 24 2 0 24 15 1 0 24 19 1 0 M END > c1ccc2c(c1)cc3c4ccccc4c5cccc6ccc2c3c56 > 192-65-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 302.36796 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 S 0 0 2.6000 -1.2000 0.0000 O 0 0 1.5608 -0.6002 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 4.9391 1.3502 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > COS(=O)(=O)C(F)(F)F > 333-27-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 164.10362 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > NNC(=O)c1ccncc1 > 54-85-3 > EPA1 > 1 > ISONIAZID;ISONIAZME > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 1 > 137.13928 > TRAIN $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -2.8085 4.6299 0.0000 C 0 0 -1.7667 4.0343 0.0000 C 0 0 -1.7594 2.5335 0.0000 O 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 6 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > CCOc1cc2C(=O)CCc2c3ccc4ccccc4c13 > 83053-57-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 276.32914 > CV1 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -4.7504 2.9267 0.0000 C 0 0 -3.7083 2.3318 0.0000 O 0 0 -3.7000 0.8300 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -5.9584 0.7314 0.0000 Cl 0 0 -4.9200 -1.2600 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 -2.4700 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 O 0 0 0.0000 -1.2600 0.0000 C 0 0 1.2100 -1.9600 0.0000 C 0 0 2.4400 -1.2600 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 6.8400 -1.1100 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 2.4400 0.1300 0.0000 C 0 0 1.2100 0.8300 0.0000 C 0 0 1.1966 2.3318 0.0000 O 0 0 0.1523 2.9230 0.0000 C 0 0 0.0000 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 14 1 0 18 19 1 0 19 12 2 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 2 0 23 10 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 3 1 0 26 8 2 0 M END > COc1c(Cl)ccc2Oc3cc4OC5OC=CC5c4c(OC)c3C(=O)c12 > 55256-58-1 > CCRIS > 1 > . > KFIR,R, JOHANNSEN,E AND VLEGGAAR,R, MUTAGENIC ACTIVITY OF AUSTOCYSTINS- SECONDARY METABOLITES OF ASPERGILLUS USTUS,BULL. ENVIRON. CONTAM. TOXICOL.37(5):643-650, 1986 > 1 > 1 > 0 > 1 > TRAIN > 372.75591 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 N 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 N 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 9 1 0 M END > c1cnc2c(c1)ccc3c4cccnc4ccc23 > 218-21-3 > CCRIS > 1 > . > YAMADA,K HAKURA,A KATO,TA, MIZUTANI,T AND SAEKI,KI,NITROGEN-SUBSTITUTION EFFECTS ON THE MUTAGENICITY AND CYTOCHROME P450ISOFORM-SELECTIVITY OF CHRYSENE ANALOGS, MUTAT. RES. 586(1):87-95,2005 > 0 > 0 > 0 > 1 > 230.264 > CV5 $$$$ SciTegic02060916132D 51 55 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 N 0 0 5.1872 3.7556 0.0000 C 0 0 6.4965 2.9989 0.0000 C 0 0 7.7894 3.7540 0.0000 C 0 0 7.7729 5.2668 0.0000 C 0 0 9.0660 6.0286 0.0000 N 0 0 10.3728 5.2906 0.0000 N 0 0 11.6659 6.0525 0.0000 C 0 0 12.9731 5.3168 0.0000 C 0 0 14.2638 6.0810 0.0000 C 0 0 14.2475 7.5809 0.0000 C 0 0 12.9403 8.3166 0.0000 C 0 0 11.6496 7.5525 0.0000 C 0 0 15.5390 8.3454 0.0000 S 0 0 16.5851 7.7575 0.0000 O 0 0 15.5255 9.5453 0.0000 O 0 0 16.5713 8.9572 0.0000 O 0 0 6.4726 6.0087 0.0000 C 0 0 6.4652 7.5057 0.0000 C 0 0 5.1650 8.2477 0.0000 C 0 0 3.8720 7.4926 0.0000 C 0 0 3.8794 5.9955 0.0000 C 0 0 5.1797 5.2536 0.0000 C 0 0 2.5685 8.2365 0.0000 S 0 0 2.5618 9.4365 0.0000 O 0 0 1.5325 7.6310 0.0000 O 0 0 1.5260 8.8308 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 18 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 15 1 0 36 31 1 0 34 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 12 41 1 0 41 42 1 0 41 43 2 0 43 5 1 0 43 9 1 0 11 44 1 0 44 45 2 0 44 46 2 0 44 47 1 0 8 48 1 0 48 49 2 0 48 50 2 0 48 51 1 0 M END > CC(=O)Nc1ccc(c2cc(c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(O)c12)S(=O)(=O)O)S(=O)(=O)O > 2519-30-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 779.75144 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > CC(S)C(=O)NCC(=O)O > NOCAS_M575 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 163.19485 > CV1 $$$$ SciTegic02060916132D 42 45 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 O 0 0 0.0018 -3.7520 0.0000 C 0 0 0.0043 -4.9520 0.0000 O 0 0 -1.0389 -3.1545 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 O 0 0 2.6003 3.7467 0.0000 C 0 0 2.6028 4.9467 0.0000 O 0 0 3.6385 3.1449 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4990 0.0000 C 0 0 3.8953 -2.9965 0.0000 C 0 0 2.8592 -3.6020 0.0000 C 0 0 5.2120 -3.7416 0.0000 C 0 0 6.5064 -2.9895 0.0000 C 0 0 7.8049 -3.7347 0.0000 C 0 0 7.8120 -5.2355 0.0000 O 0 0 9.1148 -5.9806 0.0000 C 0 0 9.1205 -7.1806 0.0000 O 0 0 10.1514 -5.3760 0.0000 C 0 0 9.0993 -2.9826 0.0000 C 0 0 9.0953 -1.4853 0.0000 C 0 0 7.7968 -0.7401 0.0000 C 0 0 7.7959 0.7607 0.0000 O 0 0 9.0947 1.5128 0.0000 C 0 0 9.0939 2.7128 0.0000 O 0 0 10.1345 0.9138 0.0000 C 0 0 6.5024 -1.4922 0.0000 C 0 0 5.2040 -0.7471 0.0000 C 0 0 5.2052 0.7538 0.0000 O 0 0 4.1668 1.3553 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 2 0 21 3 1 0 21 8 1 0 14 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 27 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 34 39 1 0 39 26 1 0 39 40 2 0 40 22 1 0 40 41 1 0 41 42 1 0 M END > COc1cc(C)cc2c(OC(=O)C)c(cc(OC(=O)C)c12)c3c(C)cc4c(OC(=O)C)ccc(OC(=O)C)c4c3OC > 161221-84-7 > CCRIS > 0 > . > HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995 > 0 > 0 > 0 > 0 > 574.57459 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > OC(=O)Cc1ccccc1N(=O)O > 3740-52-1 > CCRIS > 1 > . > SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986 > 0 > 0 > 0 > 0 > 183.16136 > CV2 $$$$ SciTegic02060916132D 34 35 0 0 0 0 999 V2000 8.8218 -9.9205 0.0000 C 0 0 7.7815 -10.5187 0.0000 N 0 0 6.4833 -9.7656 0.0000 C 0 0 5.4431 -10.3638 0.0000 O 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 N 0 0 3.8847 -8.2572 0.0000 C 0 0 2.5873 -7.5027 0.0000 C 0 0 1.5458 -8.0987 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5568 -2.4023 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7771 -13.2195 0.0000 C 0 0 6.7391 -12.6177 0.0000 C 0 0 9.0776 -12.7726 0.0000 C 0 0 9.0755 -14.2734 0.0000 C 0 0 10.3719 -15.0280 0.0000 C 0 0 10.3667 -16.5280 0.0000 C 0 0 9.0651 -17.2735 0.0000 C 0 0 7.7687 -16.5190 0.0000 C 0 0 7.7738 -15.0190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 2 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc2ccccc2 > 126-27-2 > VITIC > 0 > MUCAINE;OXETACAIN;OXETACHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 467.64343 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 5.0077 10.3178 0.0000 C 0 0 3.9640 9.7255 0.0000 C 0 0 3.9520 8.2248 0.0000 N 0 0 5.2443 7.4617 0.0000 C 0 0 5.2333 6.2617 0.0000 C 0 0 2.6467 7.4840 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 2.3518 3.1337 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 O 0 0 5.1933 2.7032 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 13 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 2 0 28 12 1 0 28 21 1 0 M END > CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc3ccc(OC)cc13 > NOCAS_M11 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 399.95679 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 S 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 3.6391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 M END > COS(=O)(=O)C > 66-27-3 > VITIC > 1 > MEMESILAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 110.13224 > TRAIN $$$$ SciTegic02060916132D 42 46 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 N 0 0 5.1872 3.7556 0.0000 C 0 0 5.1872 5.2557 0.0000 C 0 0 6.4863 6.0057 0.0000 C 0 0 7.7853 5.2557 0.0000 C 0 0 7.7853 3.7557 0.0000 C 0 0 6.4863 3.0057 0.0000 C 0 0 9.0850 6.0061 0.0000 C 0 0 9.0874 7.5062 0.0000 C 0 0 10.3876 8.2542 0.0000 C 0 0 11.6855 7.5021 0.0000 C 0 0 11.6831 6.0021 0.0000 C 0 0 10.3829 5.2542 0.0000 C 0 0 12.9880 8.2478 0.0000 N 0 0 14.2855 7.4935 0.0000 N 0 0 15.5879 8.2392 0.0000 C 0 0 16.8859 7.4872 0.0000 C 0 0 18.1861 8.2352 0.0000 C 0 0 18.1885 9.7352 0.0000 C 0 0 19.2286 10.3335 0.0000 O 0 0 16.8906 10.4872 0.0000 C 0 0 15.5904 9.7393 0.0000 C 0 0 16.8899 11.9881 0.0000 C 0 0 15.8508 12.5882 0.0000 O 0 0 17.9291 12.5882 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 28 30 1 0 30 31 2 0 31 25 1 0 30 32 1 0 32 33 2 0 32 34 1 0 8 35 2 0 35 36 1 0 35 37 1 0 37 5 1 0 37 38 2 0 38 2 1 0 7 39 1 0 39 40 2 0 39 41 2 0 39 42 1 0 M END > Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5ccc(O)c(c5)C(=O)O)c(O)c2c1)S(=O)(=O)O > 2429-82-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 583.57134 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -2.0749 -3.9789 0.0000 O 0 0 -1.0542 -3.3479 0.0000 N 0 0 0.0024 -3.9168 0.0000 O 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > ON(=O)c1c2ccccc2cc3c1ccc4ccccc34 > 20268-51-3 > CCRIS > 0 > . > FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MU TAT. RES.143(3):173-181, 1985 > 0 > 1 > 0 > 0 > 275.30131 > CV1 $$$$ SciTegic02060916132D 62 69 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 N 0 0 -2.6108 5.9949 0.0000 C 0 0 -2.6191 7.4957 0.0000 N 0 0 -3.9225 8.2398 0.0000 C 0 0 -3.9330 9.7398 0.0000 C 0 0 -5.2372 10.4807 0.0000 C 0 0 -6.5310 9.7218 0.0000 C 0 0 -6.5206 8.2218 0.0000 C 0 0 -5.2164 7.4808 0.0000 C 0 0 -3.9073 5.2404 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 N 0 0 -5.1992 2.9855 0.0000 N 0 0 -6.5021 3.7289 0.0000 C 0 0 -7.7973 2.9724 0.0000 C 0 0 -7.7897 1.4724 0.0000 O 0 0 -6.4869 0.7290 0.0000 C 0 0 -5.1917 1.4855 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3102 -9.7511 0.0000 N 0 0 -2.6110 -10.4997 0.0000 C 0 0 -2.6163 -11.9997 0.0000 N 0 0 -3.9179 -12.7452 0.0000 C 0 0 -3.9263 -14.2460 0.0000 N 0 0 -5.2297 -14.9900 0.0000 C 0 0 -5.2402 -16.4900 0.0000 C 0 0 -6.5444 -17.2310 0.0000 C 0 0 -7.8382 -16.4720 0.0000 C 0 0 -7.8278 -14.9720 0.0000 C 0 0 -6.5236 -14.2310 0.0000 C 0 0 -5.2144 -11.9906 0.0000 N 0 0 -5.2091 -10.4907 0.0000 C 0 0 -3.9075 -9.7452 0.0000 N 0 0 -6.5062 -9.7358 0.0000 N 0 0 -7.8091 -10.4791 0.0000 C 0 0 -9.1044 -9.7225 0.0000 C 0 0 -9.0968 -8.2226 0.0000 O 0 0 -7.7939 -7.4791 0.0000 C 0 0 -6.4987 -8.2357 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.9058 -5.2499 0.0000 S 0 0 -4.9454 -5.8492 0.0000 O 0 0 -3.9054 -4.0499 0.0000 O 0 0 -4.9447 -4.6494 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 2 0 19 20 1 0 20 21 2 0 21 9 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 22 1 0 7 28 2 0 28 29 1 0 29 30 2 0 30 5 1 0 30 31 1 0 31 32 2 3 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 40 48 2 0 48 49 1 0 49 50 2 0 50 38 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 51 1 0 36 57 1 0 57 58 2 0 58 33 1 0 58 59 1 0 59 60 2 0 59 61 2 0 59 62 1 0 M END > OS(=O)(=O)c1cc(Nc2nc(Nc3ccccc3)nc(n2)N4CCOCC4)ccc1C=Cc5ccc(Nc6nc(Nc7ccccc7)nc(n6)N8CCOCC8)cc5S(=O)(=O)O > 16090-02-1 > CCRIS > 0 > TINOPAAMS > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 880.9512 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 F 0 0 3.6391 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > FC(Cl)C(F)(F)F > 2837-89-0 > CCRIS > 0 > . > MALLEY,LA, FRAME,SR, ELLIOTT,GS, BENTLY,KS, BROCK,WJ, TROCHIMOWICZ,HJAND RUSCH,GM, CHRONIC TOXICITY, ONCOGENICITY, AND MUTAGENICITY STUDIES WITHCHLOROTETRAFLUOROETHANE (HCFC-124), DRUG CHEM. TOXICOL. 21(4):417-477,1998 > 0 > 0 > 0 > 0 > 136.47595 > CV2 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 S 0 0 17.9393 0.1503 0.0000 O 0 0 16.8999 1.9500 0.0000 O 0 0 17.9390 1.3502 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 M END > CCCCCCCCCCCCOS(=O)(=O)O > 139-96-8 > VITIC > 0 > CARBANTLS;LAUSUCUAM;LAUSULTRI;LAURYLSUF;LAURYLSMG;LAURYLSUL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 266.39744 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5956 2.7031 0.0000 C 0 0 -3.6375 0.9049 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 2 1 0 M END > CC1CCC(=C(C)C)C(=O)C1 > 89-82-7 > VITIC > 0 > PULEGONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 152.23344 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.7296 -3.6476 0.0000 C 0 0 3.5059 -2.7326 0.0000 C 0 0 4.6865 -2.9478 0.0000 O 0 0 3.0000 -1.3200 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5116 -2.2055 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 8 1 0 15 11 1 0 15 16 1 0 M END > CC(=O)c1cccc2c1OC3(C)OOC23C > 128753-86-6 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 220.22127 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -0.0066 3.2432 0.0000 Br 0 0 -1.0607 2.6698 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 11 1 0 M END > BrCc1c2ccccc2cc3ccc4ccccc4c13 > 78533-30-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 321.21051 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > ClCC=O > 107-20-0 > VITIC > 1 > CHLOROACL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 78.49762 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 6 2 0 14 9 1 0 M END > CCC(C)Nc1snc2ccccc12 > 2589-58-4 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 206.30726 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 3.2328 -2.1163 0.0000 C 0 0 3.2227 -3.3163 0.0000 O 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 10 1 0 15 16 1 0 11 17 1 0 17 5 1 0 17 18 2 0 18 2 1 0 M END > Cc1cnc2cc(CO)c3c(nc(N)n3C)c2n1 > 153954-29-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 243.26451 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc(NC(=O)N)cc1 > 622-51-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.17779 $$$$ SciTegic02060916132D 41 44 0 0 0 0 999 V2000 -10.1261 1.3193 0.0000 C 0 0 -9.0838 0.7247 0.0000 C 0 0 -9.0779 -0.4753 0.0000 O 0 0 -7.7882 1.4822 0.0000 O 0 0 -7.7955 2.9830 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 -5.1983 2.9951 0.0000 O 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -2.6114 6.0072 0.0000 O 0 0 -2.6188 7.5080 0.0000 C 0 0 -1.5829 8.1137 0.0000 O 0 0 -3.6612 8.1025 0.0000 C 0 0 -5.2086 5.9951 0.0000 C 0 0 -5.2169 7.4959 0.0000 O 0 0 -6.5203 8.2400 0.0000 C 0 0 -6.5269 9.4399 0.0000 O 0 0 -7.5564 7.6346 0.0000 C 0 0 -6.5051 5.2406 0.0000 C 0 0 -7.8090 5.9838 0.0000 O 0 0 -9.1050 5.2271 0.0000 C 0 0 -10.1476 5.8214 0.0000 O 0 0 -9.0988 4.0271 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 17 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 10 1 0 26 14 2 0 8 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 27 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 32 37 1 0 37 6 1 0 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 M END > CC(=O)OCC1OC(Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C > 60197-68-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 570.49824 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.3877 -3.5218 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 5.9752 -5.7969 0.0000 Cl 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 2 0 16 11 1 0 M END > CN(C(=O)CCCl)c1snc2ccccc12 > 68267-99-2 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 254.73584 > CV5 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 S 0 0 10.3999 0.0000 0.0000 P 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 O 0 0 12.7393 0.1503 0.0000 C 0 0 9.0760 -0.7669 0.0000 O 0 0 9.0770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 11 15 1 0 15 16 1 0 M END > CNC(=O)C(C)SCCSP(=O)(OC)OC > 2275-23-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 287.33658 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 N 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > NC(=O)Nc1cccc2cccnc12 > 32451-61-9 > CCRIS > 0 > . > SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997 > 0 > 1 > 0 > 1 > 187.19795 > CV3 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 -6.1700 0.7600 0.0000 C 0 0 -5.3900 2.1000 0.0000 C 0 0 -3.8500 2.1000 0.0000 C 0 0 -3.0600 0.7600 0.0000 C 0 0 -3.8500 -0.5500 0.0000 C 0 0 -5.3900 -0.5500 0.0000 C 0 0 -3.0600 -1.8700 0.0000 C 0 0 -1.5300 -1.8700 0.0000 C 0 0 -0.7600 -3.2100 0.0000 C 0 0 0.7600 -3.2100 0.0000 C 0 0 1.5300 -1.8700 0.0000 C 0 0 3.0600 -1.8700 0.0000 C 0 0 3.8500 -0.5500 0.0000 C 0 0 5.3900 -0.5500 0.0000 C 0 0 6.1700 0.7600 0.0000 C 0 0 5.3900 2.1000 0.0000 C 0 0 3.8500 2.1000 0.0000 C 0 0 3.0600 0.7600 0.0000 C 0 0 1.5300 0.7600 0.0000 C 0 0 0.7600 2.1000 0.0000 C 0 0 -0.7600 2.1000 0.0000 C 0 0 -1.5300 0.7600 0.0000 C 0 0 -0.7600 -0.5500 0.0000 C 0 0 0.7600 -0.5500 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 4 1 0 22 23 1 0 23 8 1 0 23 24 2 0 24 11 1 0 24 19 1 0 M END > c1ccc2c(c1)cc3ccc4cc5ccccc5c6ccc2c3c46 > 189-55-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 302.36796 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.7442 1.2402 0.0000 C 0 0 -7.4942 2.5393 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 6 1 0 20 10 1 0 18 21 2 0 21 11 1 0 21 14 1 0 7 22 1 0 22 2 1 0 22 23 1 0 M END > OC1C2OC2c3c(ccc4c5C=Cc6cccc(cc34)c56)C1O > 130933-91-4 > CCRIS > 1 > . > SANGAIAH,R, GOLD,A, NEWCOMB,KO AND BALL,LM,SYNTHESIS AND BIOLOGICALACTIVITY OF BAY-REGION METABOLITES OF A CYCLOPENTA-FUSED POLYCYCLIC AROMATICHYDROCARBON: BENZ[J]ACEANTHRYLENE, J. MED. CHEM. 34(2):54 6-549, 1991 > 0 > 1 > 0 > 1 > 302.32335 > CV3 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 M END > CC1CCCO1 > 96-47-9 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y00 > 1 > 0 > 0 > 0 > TRAIN > 86.1323 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.2926 4.6080 0.0000 Cl 0 0 4.4921 5.5017 0.0000 Cl 0 0 3.3178 5.2555 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 8 16 2 0 16 5 1 0 16 17 1 0 17 2 2 0 M END > Cc1ccc2nsc(NC(=O)C(Cl)(Cl)Cl)c2c1 > 99523-59-8 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 309.59938 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > NC(=O)N > 57-13-6 > VITIC > 0 > CARBAMPER;UREA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 60.05526 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > Oc1ccc(cc1)N(=O)O > 100-02-7 > VITIC > 0 > NITROPHOP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 141.12467 > CV3 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 0.0000 -2.2607 0.0000 C 0 0 0.0000 -1.0607 0.0000 C 0 0 1.0607 0.0000 0.0000 C 0 0 0.0000 1.0607 0.0000 C 0 0 0.0000 2.2607 0.0000 O 0 0 -1.0607 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 2 1 0 M END > CC1CC(=O)O1 > NOCAS_M183 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 86.08924 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > CSCCC(N)C(=O)O > 59-51-8 > EPA2 > 0 > CUMETHION;FEMETHIOA;MN-MET;MANPRO;METHIONIR > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 149.21133 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 0.3835 4.2546 0.0000 O 0 0 -1.3870 2.7235 0.0000 C 0 0 -2.2146 3.5924 0.0000 O 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 19 1 0 19 4 1 0 19 20 2 0 20 7 1 0 20 21 1 0 21 10 1 0 21 14 2 0 M END > ON(=O)c1ccc2ccc3cccc4C(=O)C(=O)c1c2c34 > 102791-32-2 > CCRIS > 1 > . > EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986 > 0 > 1 > 0 > 0 > 279.24696 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.5849 4.8637 0.0000 O 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 8 1 0 14 15 1 0 9 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Cc1cnc2ccc3c(nc(NO)n3C)c2n1 > 115044-41-2 > CCRIS > 1 > . > NEGISHI,C, YAMAIZUMI,Z AND SATO,S, NUCLEIC ACID BINDING ANDMUTAGENICITY OF ACTIVE METABOLITES OF2-AMINO-3,8-DIMETHYLIMIDAZO[4,5-F]QUINOXALINE, MUTAT. RES. 210(1):127-134,1989 > 0 > 1 > 0 > 1 > 229.23794 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 Cl 0 0 4.9351 2.8526 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 M END > OC(=O)C=C(C(Cl)Cl)C(Cl)Cl > 112309-62-3 > CCRIS > 1 > . > FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998 > 0 > 0 > 0 > 1 > 237.89606 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 N 0 0 -3.9511 -0.8815 0.0000 C 0 0 -4.1955 0.2933 0.0000 O 0 0 -4.9530 -1.9978 0.0000 C 0 0 -4.2010 -3.2957 0.0000 C 0 0 -2.7343 -2.9815 0.0000 C 0 0 -1.8365 -3.7777 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 14 15 2 0 M END > Clc1cc(Cl)cc(c1)N2C(=O)CCC2=O > 24096-53-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 244.07408 > CV1 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 -1.7327 2.1462 0.0000 C 0 0 -0.6000 1.7500 0.0000 C 0 0 0.2169 2.6290 0.0000 C 0 0 0.0000 0.5900 0.0000 C 0 0 1.2100 0.2100 0.0000 C 0 0 1.7500 -0.8100 0.0000 C 0 0 0.6500 -1.2100 0.0000 C 0 0 -0.1100 -2.5400 0.0000 C 0 0 1.4200 -2.5400 0.0000 O 0 0 -0.5500 -0.7700 0.0000 C 0 0 -1.8500 -0.7400 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 7 10 1 0 10 2 1 0 10 11 1 0 11 4 1 0 M END > CC1(C)C2CCC3(CO3)C1C2 > 6931-54-0 > CCRIS > 0 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 1 > 0 > 0 > 152.23344 > CV5 $$$$ SciTegic02060916132D 56 61 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 Cl 0 0 -2.5545 9.7560 0.0000 C 0 0 -1.2523 10.5005 0.0000 C 0 0 -1.2458 12.0005 0.0000 C 0 0 -2.5415 12.7561 0.0000 C 0 0 -2.5320 14.2569 0.0000 N 0 0 -1.2279 14.9998 0.0000 N 0 0 -1.2183 16.5006 0.0000 C 0 0 -2.5251 17.2618 0.0000 C 0 0 -3.5682 16.6686 0.0000 N 0 0 -2.5111 18.7590 0.0000 C 0 0 -1.1895 19.4953 0.0000 C 0 0 0.0999 18.7346 0.0000 C 0 0 1.4032 19.4712 0.0000 C 0 0 2.6926 18.7105 0.0000 C 0 0 2.6787 17.2133 0.0000 C 0 0 1.3753 16.4767 0.0000 C 0 0 0.0859 17.2374 0.0000 C 0 0 3.9993 19.4487 0.0000 S 0 0 4.0113 20.6487 0.0000 O 0 0 5.0327 18.8388 0.0000 O 0 0 5.0444 20.0385 0.0000 O 0 0 -3.8036 19.5217 0.0000 S 0 0 -4.8488 18.9322 0.0000 O 0 0 -3.7919 20.7216 0.0000 O 0 0 -4.8368 20.1320 0.0000 O 0 0 -3.8438 12.0117 0.0000 C 0 0 -4.8804 12.6162 0.0000 Cl 0 0 -3.8503 10.5117 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 3 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 19 1 0 29 24 1 0 26 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 22 34 1 0 34 35 2 0 34 36 2 0 34 37 1 0 16 38 1 0 38 39 1 0 38 40 2 0 40 13 1 0 3 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 46 47 1 0 47 48 2 0 48 2 1 0 48 49 1 0 49 50 2 0 49 51 2 0 49 52 1 0 44 53 1 0 53 54 2 0 53 55 2 0 53 56 1 0 M END > Nc1c(N=Nc2ccc(cc2Cl)c3ccc(N=Nc4c(N)c(cc5cc(ccc45)S(=O)(=O)O)S(=O)(=O)O)c(Cl)c3)c6ccc(cc6cc1S(=O)(=O)O)S(=O)(=O)O > 6548-29-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 881.71608 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 I 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > Nc1c2ccccc2nc3ccc(I)cc13 > 194479-79-3 > CCRIS > 1 > . > TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-11 25,1997 > 0 > 1 > 0 > 1 > 320.12842 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 2.6031 -1.5008 0.0000 N 0 0 3.6432 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 M END > NC(=O)N(CC(=O)O)N=O > 60391-92-6 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 147.0895 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 1.6379 -4.4597 0.0000 C 0 0 1.3669 -3.2907 0.0000 C 0 0 0.0000 -2.9532 0.0000 C 0 0 -0.7088 -1.6031 0.0000 C 0 0 -2.2275 -1.3838 0.0000 O 0 0 -2.4638 0.0675 0.0000 C 0 0 -3.5457 0.5865 0.0000 O 0 0 -1.1813 0.7931 0.0000 C 0 0 -1.0555 1.9865 0.0000 C 0 0 0.0000 -0.2531 0.0000 C 0 0 1.3669 0.0675 0.0000 C 0 0 2.5144 -0.8438 0.0000 C 0 0 2.5750 0.3547 0.0000 C 0 0 3.8307 0.0000 0.0000 C 0 0 3.8307 1.2000 0.0000 O 0 0 5.1469 -0.8438 0.0000 O 0 0 5.1469 -2.3288 0.0000 C 0 0 6.1831 -2.9340 0.0000 O 0 0 3.8307 -3.0713 0.0000 C 0 0 2.5144 -2.3288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 2 1 0 20 12 1 0 M END > CC1CC2OC(=O)C(=C)C2CC3(C)C(O)OC(O)CC13 > 57074-51-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 282.33217 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CCCCCCN(=O)O > 646-14-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 133.18879 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 M END > CCOC(=O)N(C)N=O > 615-53-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 132.11792 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 6.2321 -3.6062 0.0000 O 0 0 5.1933 -1.5053 0.0000 C 0 0 6.4911 -0.7530 0.0000 C 0 0 6.4885 0.7470 0.0000 C 0 0 5.1881 1.4948 0.0000 C 0 0 3.8904 0.7425 0.0000 C 0 0 3.8930 -0.7575 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4837 -8.2663 0.0000 C 0 0 6.4785 -9.7663 0.0000 C 0 0 5.1769 -10.5118 0.0000 C 0 0 3.8804 -9.7573 0.0000 C 0 0 3.8856 -8.2573 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 4 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 2 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > O=C(ON(OCc1ccccc1)C(=O)c2ccccc2)c3ccccc3 > 220168-39-8 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 1 > 1 > 347.36398 > TRAIN $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -10.1370 3.1480 0.0000 C 0 0 -9.0947 5.2471 0.0000 O 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -11.4331 5.4019 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > COC(=O)c1ccc(cc1)N=Nc2ccc(cc2)N(C)OC(=O)C > 55936-76-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 327.33457 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.8962 -5.0357 0.0000 C 0 0 -3.6288 -4.0852 0.0000 C 0 0 -4.8182 -4.2448 0.0000 O 0 0 -3.0571 -2.6976 0.0000 O 0 0 -1.5696 -2.4979 0.0000 C 0 0 -1.0000 -1.1200 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 6 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 6 1 0 M END > CC(=O)OCC12OOC1(C)c3ccccc3O2 > 128753-96-8 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 236.22068 > CV5 $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 -3.3329 -4.6348 0.0000 C 0 0 -3.3347 -3.4349 0.0000 C 0 0 -2.0366 -2.6817 0.0000 O 0 0 -2.0388 -1.1808 0.0000 C 0 0 -3.0792 -0.5827 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 0.0032 2.3561 0.0000 C 0 0 -1.0349 2.9580 0.0000 O 0 0 1.3041 3.1046 0.0000 N 0 0 1.3073 4.6054 0.0000 C 0 0 0.0073 5.3555 0.0000 C 0 0 -1.2927 4.6056 0.0000 C 0 0 -2.3321 5.2053 0.0000 C 0 0 -1.2928 3.4056 0.0000 C 0 0 2.6081 5.3538 0.0000 C 0 0 3.6463 4.7520 0.0000 O 0 0 2.6113 6.8547 0.0000 N 0 0 3.9122 7.6031 0.0000 C 0 0 3.9154 9.1039 0.0000 C 0 0 5.2163 9.8524 0.0000 C 0 0 5.2189 11.0524 0.0000 C 0 0 6.2544 9.2505 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 M END > CCOC(=O)C1OC1C(=O)NC(CC(C)C)C(=O)NCCC(C)C > 88321-09-9 > CCRIS > 0 > . > YASUI,H, GOTO,H, SUZUKI,H, SAKAI,S, TAKAMURA,T AND NAKANE,S,TOXICOLOGICAL STUDIES ON ETHYL(+)-(2S,3S)-3-[(S)-3-METHYL-1-(3-METHYLBUTYLCARBAMOYL]-2- OXIRANECARBOXYLATE(EST). IX. MUTAGENICITY OF EST, IY AKUHIN KENKYU 17(4):815-825, 1986 > 0 > 0 > 0 > 0 > 342.43049 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > Cn1ccnc1N(=O)O > 1671-82-5 > CCRIS > 1 > . > NOSS,MB, PANICUCCI,R, MCCLELLAND,RA AND RAUTH,AM, PREPARATION,TOXICITY AND MUTAGENICITY OF 1-METHYL-2-NITROSOIMIDAZOLE. A TOXIC2-NITROIMIDAZOLE REDUCTION PRODUCT, BIOCHEM. PHARMACOL. 37(13):2585-2593, 1988 > 0 > 0 > 0 > 0 > 129.11728 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 F 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > ON(=O)c1cc(F)ccc1F > 364-74-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 161.1062 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 5.4608 1.3502 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 M END > CCCN=NC(C)(C)OO > 149127-58-2 > CCRIS > 1 > . > MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993 > 0 > 1 > 0 > 0 > 146.18755 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Fc1ccc2cccnc2c1 > 396-32-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 147.14904 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 2 0 M END > BrC=C > 593-60-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 1 > 1 > 106.94922 > TRAIN $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 O 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 O 0 0 5.1931 -2.7121 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > CN(N=O)C(OC(=O)C)c1ccccc1 > 53198-46-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 208.21388 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4057 -5.9280 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 2 0 M END > O=CC=Cc1occc1 > 623-30-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 122.12134 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 4.1470 -8.1099 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4838 -9.4648 0.0000 O 0 0 7.5257 -7.6666 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 2 15 1 0 15 16 2 0 15 17 1 0 M END > NC(CCC(=O)NNc1ccccc1)C(=O)O > NOCAS_M249 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 237.2551 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3070 -9.4503 0.0000 N 0 0 -0.0080 -7.5003 0.0000 C 0 0 1.0312 -8.1004 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 M END > Cc1ccccc1N=Nc2ccc(N)c(C)c2 > 97-56-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 225.28899 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 0.2529 -5.8533 0.0000 C 0 0 1.2926 -5.2541 0.0000 C 0 0 1.2948 -3.7533 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6337 -3.6051 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 S 0 0 5.1972 -1.5121 0.0000 P 0 0 5.2014 -0.3121 0.0000 S 0 0 6.4998 -0.7667 0.0000 O 0 0 7.5371 -1.3699 0.0000 C 0 0 5.1920 -3.0129 0.0000 O 0 0 4.1511 -3.6099 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1 > NOCAS_M497 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 320.36474 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > CN1=C2C=CC=CC2=Cc3ccccc13 > 5776-39-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 195.25972 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1cc(N)cc(N)c1 > 25376-45-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 122.1677 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 2.6000 2.7000 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 1.5608 2.1002 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 -0.4500 0.0000 C 0 0 4.9391 0.1498 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 6.2394 2.0997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 2 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 3 0 M END > CC(C)(C#N)C(C)(C)C#N > 3333-52-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.19428 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(c(C)c1)N(=O)O > 89-87-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 153.17844 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0983 3.7436 0.0000 S 0 0 -10.1379 3.1442 0.0000 O 0 0 -9.0979 4.9436 0.0000 O 0 0 -10.1372 4.3440 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc(cc2)S(=O)(=O)O > 547-58-0 > EPA3 > 0 > METHYLORA > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 305.35219 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > CC(C)c1ccc(C)c(O)c1 > 499-75-2 > EPA1 > 0 > CARVACROL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 150.21756 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 2 1 0 17 6 2 0 M END > Oc1cccc2C(=O)c3ccccc3C(=O)c12 > 129-43-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 224.21152 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6177 5.8599 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > NCCNc1cccc2ccccc12 > 1465-25-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 186.25296 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 S 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 5 1 0 M END > CC(CS)C1CCC(C)C(S)C1 > NOCAS_M537 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 204.39579 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 M END > CC(Cl)CN(C)C > 4584-49-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 121.60848 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > COc1cccc(c1)N(=O)O > 555-03-3 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 155.15126 > CV1 $$$$ SciTegic02060916132D 40 44 0 0 0 0 999 V2000 -6.2364 0.8963 0.0000 O 0 0 -5.1981 1.4978 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -5.1950 -1.5032 0.0000 O 0 0 -5.1928 -3.0040 0.0000 C 0 0 -3.8912 -3.7496 0.0000 O 0 0 -3.8860 -5.2496 0.0000 C 0 0 -2.5821 -5.9928 0.0000 C 0 0 -1.2861 -5.2361 0.0000 O 0 0 0.0178 -5.9793 0.0000 C 0 0 0.0231 -7.4794 0.0000 O 0 0 1.3247 -8.2249 0.0000 C 0 0 2.6211 -7.4704 0.0000 C 0 0 3.6625 -8.0667 0.0000 O 0 0 2.6159 -5.9704 0.0000 C 0 0 3.6531 -5.3668 0.0000 O 0 0 1.3143 -5.2249 0.0000 C 0 0 1.3102 -4.0249 0.0000 O 0 0 -5.1825 -6.0041 0.0000 C 0 0 -5.1783 -7.2041 0.0000 O 0 0 -6.4841 -5.2586 0.0000 C 0 0 -7.5212 -5.8621 0.0000 O 0 0 -6.4893 -3.7586 0.0000 C 0 0 -7.5306 -3.1622 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 6 2 0 17 18 1 0 18 19 2 0 19 3 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 1 0 33 26 1 0 33 34 1 0 23 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 37 39 1 0 39 21 1 0 39 40 1 0 M END > OCc1c(O)c2C(=O)c3ccccc3C(=O)c2cc1OC4OC(COC5OCC(O)C(O)C5O)C(O)C(O)C4O > 29706-59-0 > CCRIS > 1 > . > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 1 > 1 > 0 > 0 > TRAIN > 564.49211 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CC(C(=O)O)c1cccc(c1)C(=O)c2ccccc2 > 22071-15-4 > CCRIS > 0 > KETOPROFE;KETOPRLYS;KETOPRONA > PHILIPOSE,B, SINGH,R, KHAN,KA AND GIRI,AK, COMPARITIVE MUTAGENIC ANDGENOTOXIC EFFECTS OF THREE PROPIONIC ACID DERIVATIVES IBUPROFEN, KETOPROFEN ANDNAPROXEN, MUTAT. RES. 393(1-2):123-131, 1997 > 0 > 0 > 0 > 0 > 254.28056 > CV5 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 S 0 0 9.0999 0.7500 0.0000 P 0 0 9.0999 -0.4500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.4393 0.5997 0.0000 C 0 0 9.0999 2.2507 0.0000 S 0 0 10.1388 2.8514 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 5.4649 2.8526 0.0000 O 0 0 7.8039 2.9994 0.0000 O 0 0 7.8069 4.5002 0.0000 C 0 0 8.8470 5.0987 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 7 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 M END > CCOC(=O)CC(SP(=O)(OC)SC)C(=O)OCC > NOCAS_M438 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 330.35802 > CV2 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5998 3.0012 0.0000 O 0 0 -3.8995 3.7516 0.0000 C 0 0 -4.9385 3.1513 0.0000 O 0 0 -3.9005 5.2525 0.0000 N 0 0 -5.2002 6.0029 0.0000 C 0 0 -5.2034 7.5029 0.0000 C 0 0 -6.5039 8.2502 0.0000 C 0 0 -7.8014 7.4976 0.0000 C 0 0 -7.7984 5.9976 0.0000 C 0 0 -6.4978 5.2502 0.0000 C 0 0 -1.2741 2.2658 0.0000 C 0 0 -0.2350 2.8661 0.0000 C 0 0 -3.8982 0.7496 0.0000 C 0 0 -3.8978 -0.7504 0.0000 C 0 0 -5.1966 -1.5008 0.0000 C 0 0 -6.4958 -0.7512 0.0000 C 0 0 -6.4963 0.7488 0.0000 C 0 0 -5.1975 1.4992 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 14 1 0 9 20 1 0 20 21 3 0 9 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > Cc1ccc(cc1C)C(OC(=O)NC2CCCCC2)(C#C)c3ccccc3 > NOCAS_M100 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 361.47668 > TRAIN $$$$ SciTegic02060916132D 34 36 0 0 0 0 999 V2000 0.2510 -5.8523 0.0000 C 0 0 1.2913 -5.2541 0.0000 O 0 0 2.5902 -6.0059 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1937 -3.0076 0.0000 O 0 0 5.1958 -1.5068 0.0000 C 0 0 4.1572 -0.9056 0.0000 O 0 0 6.4962 -0.7574 0.0000 C 0 0 6.5004 0.7426 0.0000 C 0 0 7.8016 1.4889 0.0000 C 0 0 9.0985 0.7352 0.0000 C 0 0 9.0942 -0.7648 0.0000 C 0 0 7.7931 -1.5111 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1873 -7.5117 0.0000 O 0 0 6.4855 -8.2648 0.0000 C 0 0 7.5257 -7.6666 0.0000 O 0 0 6.4833 -9.7656 0.0000 C 0 0 7.7798 -10.5202 0.0000 C 0 0 7.7746 -12.0202 0.0000 C 0 0 6.4729 -12.7657 0.0000 C 0 0 5.1765 -12.0112 0.0000 C 0 0 5.1817 -10.5112 0.0000 C 0 0 2.5693 -4.4875 0.0000 C 0 0 2.5745 -2.9866 0.0000 O 0 0 1.2779 -2.2309 0.0000 C 0 0 0.2364 -2.8270 0.0000 O 0 0 1.2831 -0.7301 0.0000 C 0 0 -0.0118 0.0271 0.0000 C 0 0 -0.0036 1.5271 0.0000 C 0 0 1.2996 2.2700 0.0000 C 0 0 2.5945 1.5128 0.0000 C 0 0 2.5862 0.0128 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 4 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 4 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > COCC(COC(=O)c1ccccc1)(COC(=O)c2ccccc2)COC(=O)c3ccccc3 > 4196-86-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 462.49114 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 2.3421 -3.1476 0.0000 O 0 0 1.3070 -5.2502 0.0000 C 0 0 2.3471 -5.8487 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 M END > CCc1cccc(CC)c1NC(=O)CCl > 6967-29-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 225.71454 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > CC(=O)N(N)C(=O)C > 4359-61-9 > CCRIS > 0 > . > BHIDE,SV, BHALERAO,EB, SARODE,AV AND MARU,GB, MUTAGENICITY ANDCARCINOGENICITY OF MONO AND DIACETYL HYDRAZINE, CANCER LETT. 23(2):235-240,1984 > 0 > 0 > 0 > 0 > 116.11851 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 1.4191 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 M END > Nc1ccc2nc3ccccn3c2n1 > 67730-10-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 184.19731 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 -10.1476 5.8213 0.0000 O 0 0 -9.1050 5.2271 0.0000 C 0 0 -7.8090 5.9838 0.0000 C 0 0 -6.5051 5.2406 0.0000 C 0 0 -5.2086 5.9951 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 -5.1983 2.9951 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 9 1 0 26 14 2 0 22 27 1 0 27 28 2 0 27 29 1 0 7 30 1 0 30 31 2 0 31 4 1 0 M END > OCCc1ccc(Nc2ccc(O)c3C(=O)c4c(O)ccc(c4C(=O)c23)N(=O)O)cc1 > 15791-78-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 422.38751 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -5.2030 4.9560 0.0000 O 0 0 -5.2049 3.7560 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -5.2118 0.7566 0.0000 C 0 0 -6.5090 1.5113 0.0000 C 0 0 -7.5506 0.9154 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 M END > OCCN(CCO)c1ccc2ccccc2c1 > 6270-13-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 231.29027 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > O=C(c1ccccc1)c2ccccc2 > 119-61-9 > VITIC > 0 > BENZOPHON > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 182.2179 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3384 1.3372 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 6.9395 3.1157 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 3 15 16 1 0 16 6 1 0 16 10 1 0 16 17 1 0 7 18 1 0 18 2 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 0 21 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 M END > CC12CC(=O)C3C(CCC4=CC(=O)C=CC34C)C1CCC2(O)C(=O)CO > 53-03-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 0 > TRAIN > 358.42813 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 8 17 1 0 17 18 2 0 18 5 1 0 M END > ON(C=O)c1ccc(Oc2ccc(Cl)cc2)cc1 > 105801-28-3 > CCRIS > 1 > . > MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995 > 0 > 0 > 0 > 1 > 263.6764 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > CC(=O)OO > 79-21-0 > VITIC > 0 > PERACETAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 76.05136 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > COCCOCCOC > 111-96-6 > VITIC > 0 > DIGLYME > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 134.17356 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 M END > Nc1ccc2c3ccccc3[nH]c2n1 > 26148-68-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 183.20926 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.3562 -7.2953 0.0000 O 0 0 2.1626 -7.4186 0.0000 C 0 0 1.6729 -8.5142 0.0000 O 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 S 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 M END > OC(=O)CCCCC1CCSS1 > 1077-28-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 206.32556 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.9025 8.1191 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 9 1 0 19 14 1 0 6 20 2 0 20 2 1 0 20 21 1 0 M END > Cc1cccc(N=Nc2c(O)ccc3ccccc23)c1C > 31969-03-6 > CCRIS > 0 > . > HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984 > 0 > 0 > 0 > 1 > 276.33243 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > SCCc1cnccn1 > 35250-53-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 140.20612 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.9511 -0.8815 0.0000 O 0 0 -4.9530 -1.9978 0.0000 C 0 0 -4.2010 -3.2957 0.0000 C 0 0 -2.7343 -2.9815 0.0000 C 0 0 -6.4437 -1.8467 0.0000 N 0 0 -7.1460 -2.8196 0.0000 O 0 0 -6.9354 -0.7521 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 2 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > Nc1nc(N)nc(n1)c2oc(cc2)N(=O)O > 720-69-4 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 0 > 0 > 0 > 224.17681 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CNCC(=O)O > 4316-73-8 > EPA1 > 0 > SARCOSINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 89.09318 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.6738 1.0851 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > CN1C(=NN)Sc2ccccc12 > 14448-67-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 179.24216 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -4.5563 2.3639 0.0000 O 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 10 1 0 M END > Oc1cccc2c1ccc3c4ccccc4ccc23 > 63019-38-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28728 > CV1 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 1.8698 -2.3902 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 8 1 0 16 11 1 0 16 17 1 0 13 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 18 1 0 25 26 1 0 26 27 1 0 27 12 1 0 27 28 2 0 M END > CC(CCC(=O)O)C1CCC2C3C(CCC12C)C4(C)CCC(=O)CC4CC3=O > 859-97-2 > CCRIS > 0 > . > MORI,Y, NII,H, MASUDA,A, MIZUMOTO,K, KONISHI,Y, UNE,M AND HOSHITA,T,ABSENCE OF MUTAGENIC ACTION OF 5BETA-CHOLAN-24-OIC ACID DERIVATIVES IN THEBACTERIAL FLUCTUATION AND STANDARD AMES TEST, MUTAT. RES. 262(4):267-274,1991 > 0 > 0 > 0 > 0 > 388.54023 > CV2 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.5395 1.3388 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.7967 1.4998 0.0000 O 0 0 7.7955 3.0006 0.0000 C 0 0 9.0942 3.7529 0.0000 C 0 0 10.1341 3.1541 0.0000 O 0 0 9.0930 5.2537 0.0000 C 0 0 10.1314 5.8552 0.0000 O 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 7 14 1 0 14 15 2 0 15 4 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 19 26 1 0 26 27 2 0 27 16 1 0 M END > CC(C)(c1ccc(OCC(O)CO)cc1)c2ccc(OCC(O)CO)cc2 > 5581-32-8 > CCRIS > 0 > . > SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001 > 0 > 1 > 0 > 0 > 376.44341 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 M END > Clc1ccccc1C=CC=O > 1794-45-2 > CCRIS > 1 > . > EDER,E, WEINFURTNER,E AND EDER MMG, GENOTOXICITY OF HALOGENATEDPROPENALS, ENVIRONMENTALLY RELEVANT OXYGEN CONTAINING SHORT CHAIN HALOCARBONS,ORGANOHALOGEN COMPD. 21(DIOXIN '94):239-242, 1994 > 0 > 0 > 0 > 1 > 166.60428 > CV1 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 6.9299 9.1484 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 4.8516 9.1441 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -0.4094 -3.7549 0.0000 O 0 0 -1.6790 -1.8250 0.0000 C 0 0 -1.6725 -3.0250 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 17 1 0 24 25 1 0 24 26 1 0 26 13 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 9 1 0 29 12 1 0 29 30 1 0 M END > CC(C)CCCC(C)C1CCC2C3CC(O)C4(O)CC(O)CCC4(C)C3CCC12C > 1253-84-5 > CCRIS > 1 > . > CHENG,YW KANG,JJ SHIH,YL LO,YL AND WANG,CF, CHOLESTEROL-3-BETA,5-ALPHA, 6-BETA-TRIOL INDUCED GENOTOXICITY THROUGH REACTIVE OXYGEN SPECIESFORMATION, FOOD CHEM. TOXICOL. 43(4):617-622, 2005 > 0 > 0 > 0 > 0 > 420.66821 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 M END > NC1CCCC(N)C1 > 3385-21-5 > CCRIS > 0 > . > TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993 > 0 > 0 > 0 > 0 > 114.18876 > CV5 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -5.1961 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.4411 -3.0839 0.0000 C 0 0 -1.1006 -3.7570 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 1 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 9 1 0 M END > C1=Cc2cc3cccc4c5ccccc5c6ccc1c2c6c34 > 113779-16-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 276.33067 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 2.3730 5.8348 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 -1.0226 3.6090 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 7 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 6 1 0 22 16 1 0 M END > CCCC(=O)C1c2cccc(O)c2C(=O)c3c(O)cccc13 > 75464-11-8 > EPA1 > 1 > BUTANTRON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 296.31723 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 4 1 0 M END > CC(=C)C1CC=C(C)C(O)C1 > NOCAS_M520 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 152.23344 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 M END > CC(C)CC(=O)OCC=C > 2835-39-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 142.19556 > TRAIN $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 S 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.9282 -3.7385 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 -3.6365 -5.9928 0.0000 C 0 0 -2.3350 -5.2470 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 20 8 1 0 20 21 1 0 21 6 1 0 M END > COC(=O)Nc1nc2ccc(Sc3ccccc3)cc2[nH]1 > 43210-67-9 > EPA1 > 0 > FENBENDAZ > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 299.34762 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 4 1 0 M END > ON(=O)c1ccc(CBr)cc1 > 100-11-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 218.04792 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.1877 -3.7465 0.0000 C 0 0 0.3899 -4.6429 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 3 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > CCOC(=O)C(C#N)c1snc2ccc(cc12)N(=O)O > 109380-46-3 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 293.29844 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Fc1ccc(C=CC(=O)c2ccccc2)cc1 > 1608-51-1 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 226.24564 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.3299 -5.2503 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.3028 -4.5970 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 M END > OC(=O)CCc1c[nH]c2ccccc12 > 830-96-6 > EPA1 > 0 > INDOLEPRO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 189.21054 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > OCc1ccnc2ccccc12 > 6281-32-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 159.18456 > CV4 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 M END > CN(C)C(=O)N(C)C=O > 3475-63-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.1451 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 5 1 0 M END > Cn1cnc2c(NO)ncnc12 > 7269-60-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 165.15267 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > O=C1OC(=O)c2ccccc12 > 85-44-9 > VITIC > 0 > PHTHALICA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 148.11556 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0983 3.7436 0.0000 C 0 0 -10.1375 4.3435 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 3 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(C=Cc2ccc(cc2)C#N)cc1 > 74518-94-8 > CCRIS > 1 > . > HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994 > 0 > 1 > 0 > 0 > 252.26798 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -1.0335 -4.9508 0.0000 O 0 0 -1.1637 -3.7578 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 10 1 0 M END > OCc1ccc2cccc3c4ccccc4c1c23 > 133550-91-1 > CCRIS > 0 > . > BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):2 91-302,1991 > 0 > 1 > 0 > 0 > 232.27657 > CV4 $$$$ SciTegic02060916132D 30 31 0 0 0 0 999 V2000 7.2548 -8.4169 0.0000 N 0 0 8.2361 -7.7262 0.0000 C 0 0 9.3247 -8.2311 0.0000 O 0 0 8.1012 -6.2315 0.0000 O 0 0 6.7396 -5.6001 0.0000 C 0 0 6.6050 -4.1115 0.0000 C 0 0 5.4921 -3.1605 0.0000 C 0 0 3.9989 -3.3121 0.0000 N 0 0 3.1203 -2.0953 0.0000 C 0 0 3.6119 -1.0006 0.0000 O 0 0 1.6271 -2.2470 0.0000 C 0 0 1.0150 -3.6174 0.0000 N 0 0 1.8950 -4.8332 0.0000 O 0 0 1.2829 -6.2035 0.0000 C 0 0 2.1629 -7.4193 0.0000 C 0 0 1.6735 -8.5150 0.0000 O 0 0 3.3565 -7.2957 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 6.3863 -2.0014 0.0000 C 0 0 6.2477 -0.8095 0.0000 O 0 0 7.5507 -2.9471 0.0000 N 0 0 9.0375 -2.7930 0.0000 S 0 0 9.5278 -1.6978 0.0000 O 0 0 9.7411 -3.7651 0.0000 O 0 0 10.2311 -2.6699 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 11 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 2 0 23 18 1 0 7 24 1 0 24 25 2 0 24 26 1 0 26 6 1 0 26 27 1 0 27 28 2 0 27 29 2 0 27 30 1 0 M END > NC(=O)OCC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O > 87638-04-8 > CCRIS > 0 > . > NAGAYABU,O, YAMAMOTO,KS AND SAKAMOTO,Y, MUTAGENICITY TESTS ONCARUMONAM (1). REC-ASSAY AND REVERSION TEST IN BACTERIA, YAKURI TO CHIRYO14(6):3887-3891, 1986 > 0 > 1 > 0 > 0 > 466.40376 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 5.0387 1.5727 0.0000 N 0 0 6.0772 0.9715 0.0000 O 0 0 5.0406 2.7727 0.0000 O 0 0 -5.0029 1.5722 0.0000 N 0 0 -6.0412 0.9705 0.0000 O 0 0 -5.0053 2.7722 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 2 1 0 15 7 2 0 10 16 1 0 16 17 2 0 16 18 1 0 4 19 1 0 19 20 2 0 19 21 1 0 M END > Cc1cc(c(C)c2c3cc(ccc3[nH]c12)N(=O)O)N(=O)O > 133591-35-2 > CCRIS > 1 > . > ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III . METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997 > 0 > 1 > 0 > 0 > 289.28659 > CV5 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 9.0999 1.9500 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(CSC(=O)NCCCl)C(=O)O > 53330-03-3 > CCRIS > 1 > . > STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GL UTATHIONE, MUTAT. RES.206(4): 459-465, 1988 > 0 > 1 > 0 > 1 > 226.68114 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2cc3ccccc3cc2c1 > 3586-69-4 > CCRIS > 1 > . > FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986 > 0 > 1 > 0 > 0 > 225.24263 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 S 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 3 0 M END > CCCCOCCOCCSC#N > 112-56-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 203.30178 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 4 1 0 21 9 2 0 M END > c1ccc2c(c1)ccc3[nH]c4ccc5ccccc5c4c23 > 194-59-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 267.32392 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCCCN > 109-73-9 > VITIC > 0 > BUTYLAMIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 73.13683 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 1.8686 -5.6530 0.0000 O 0 0 2.5970 -4.6993 0.0000 N 0 0 3.7871 -4.8537 0.0000 O 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 -1.1637 -3.7578 0.0000 N 0 0 -1.0335 -4.9508 0.0000 O 0 0 -2.2621 -3.2745 0.0000 O 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 1 0 22 6 1 0 22 10 2 0 M END > ON(=O)c1cc2cccc3c4ccccc4c(c1N(=O)O)c23 > 33611-88-0 > CCRIS > 1 > . > SHANE,BS, SQUADRITO,GL, CHURCH,DF AND PRYOR,WA, COMPARATIVEMUTAGENICITY OF NITROFLUORANTHENES IN SALMONELLA TYPHIMURIUM TA98, TA98NR, ANDTA98/1,8DNP6,ENVIRON. MOL. MUTAGEN. 17(2):130-138, 1991 > 0 > 1 > 0 > 0 > 296.27747 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.6369 -6.4681 0.0000 C 0 0 3.1369 -6.4628 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 M END > C(OCc1ccccc1)C2CO2 > 16495-13-9 > CCRIS > 1 > . > SINSHEIMER,JE, CHEN,R, DAS,SK, HOOBERMAN,BH, OSORIO,S AND YOU,Z, THEGENOTOXICITY OF ENANTIOMERIC ALIPHATIC EPOXIDES, MUTAT. RES. 298(3):197-206,1993 > 0 > 1 > 0 > 1 > 164.20108 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 6.1467 -1.8743 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > Nc1nc(cs1)c2cccnc2 > 30235-27-9 > CCRIS > 0 > . > JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. M ED. CHEM. 28(7-8):547-553, 1993 > 0 > 1 > 0 > 1 > 177.22627 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > O=C(Cc1ccccc1)OCc2ccccc2 > 102-16-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.27046 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 C 0 0 5.2003 -1.4932 0.0000 N 0 0 6.4990 -0.7409 0.0000 N 0 0 7.5395 -1.3388 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 15 16 1 0 M END > CN(N=O)C(=O)Oc1ccc(C)c(C)c1C > 64521-09-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 222.24045 > CV2 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 8.8218 -9.9205 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 7.7798 -11.7187 0.0000 O 0 0 6.4833 -9.7656 0.0000 O 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 N 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 19 1 0 17 25 2 0 25 13 1 0 M END > CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1 > 93793-83-0 > EPA1 > 0 > ACEROXATI;ACEROXHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 348.43661 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -0.2116 -4.0497 0.0000 O 0 0 -1.2534 -3.4542 0.0000 N 0 0 -2.2898 -4.0591 0.0000 O 0 0 -1.2594 -1.9530 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 0.8944 2.4276 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 4 1 0 14 15 2 0 15 7 1 0 15 10 1 0 M END > ON(=O)c1ccc2C=Cc3cccc1c23 > 10353-99-8 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 0 > 0 > 0 > 199.20536 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > ClCc1cccnc1 > 6959-48-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 127.57154 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 5.0501 -0.8419 0.0000 N 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > NC1CC1c2ccccc2 > 155-09-9 > CCRIS > 0 > . > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 0 > 0 > 0 > 0 > 133.19034 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 5.1349 0.5249 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 6 1 0 19 10 1 0 M END > Cc1cccc2c1ccc3cc4ccccc4cc23 > 316-49-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > ClCc1ccccc1 > 100-44-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 126.58348 > CV5 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -3.8709 -6.5797 0.0000 F 0 0 -2.9326 -5.8317 0.0000 C 0 0 -3.1117 -4.6451 0.0000 F 0 0 -4.0497 -5.3933 0.0000 F 0 0 -1.5353 -6.3793 0.0000 C 0 0 -1.3110 -7.8625 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 12 1 0 25 20 1 0 9 26 2 0 26 5 1 0 M END > FC(F)(F)c1cccc(CN2C3C2c4ccccc4c5ccccc35)c1 > 126370-97-6 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 351.36434 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > ON(C=O)c1ccc(cc1)N(=O)O > 84736-60-7 > CCRIS > 1 > . > CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985 > 0 > 1 > 0 > 0 > 184.14942 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 M END > COC(=O)C(C)Cl > 77287-29-7 > CCRIS > 1 > . > YAGUCHI,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENIC ACTIVITIESOF CHIRAL EPOXIDES, HALLIDES, AND N-NITROSAMINES, BIOL. PHARM. BULL.16(9):942-944, 1993 > 0 > 1 > 0 > 1 > 122.55018 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -1.7877 -7.0473 0.0000 C 0 0 -1.7750 -5.8473 0.0000 N 0 0 -2.8080 -5.2367 0.0000 C 0 0 -0.4678 -5.1099 0.0000 C 0 0 -0.4519 -3.6092 0.0000 C 0 0 0.8553 -2.8717 0.0000 C 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 O 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 7 1 0 21 16 1 0 M END > CN(C)CCC=C1c2ccccc2COc3ccccc13 > 1668-19-5 > CCRIS > 0 > DOXEPIHCL > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 0 > 0 > 0 > 0 > 279.37614 > CV4 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4855 -9.7648 0.0000 C 0 0 7.7846 -10.5149 0.0000 C 0 0 9.0836 -9.7649 0.0000 C 0 0 10.1228 -10.3649 0.0000 O 0 0 9.0836 -8.2649 0.0000 C 0 0 7.7846 -7.5149 0.0000 C 0 0 10.3819 -7.5118 0.0000 C 0 0 10.3802 -6.3118 0.0000 O 0 0 11.4221 -8.1100 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N > NOCAS_M346 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 328.40546 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 7.5431 2.8494 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 2 0 M END > CCN(CCCC(=O)O)N=O > 54897-63-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 160.17107 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=O)OCc1cccc(c1)N(=O)O > 21388-97-6 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 197.18793 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > OCCc1ccc(cc1)N(=O)O > 100-27-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 169.17784 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > NCC=C > 107-11-9 > VITIC > 0 > ALLYLAMIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 57.09438 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -1.7652 3.7335 0.0000 C 0 0 -1.7594 2.5335 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 5 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 11 1 0 M END > CCc1cc2C(=O)CCc2c3ccc4ccccc4c13 > 42028-27-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 260.32973 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 0.3014 -6.6857 0.0000 C 0 0 -0.7426 -6.0940 0.0000 O 0 0 -0.7554 -4.5938 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 1.8375 -1.5721 0.0000 C 0 0 1.8375 0.0000 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 4.1650 0.0225 0.0000 C 0 0 3.1442 2.1642 0.0000 C 0 0 1.8375 2.9400 0.0000 C 0 0 0.5308 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 -2.0621 2.1642 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -2.0621 0.6533 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -3.3719 -4.5508 0.0000 O 0 0 -4.4033 -3.9374 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 12 1 0 19 21 1 0 21 5 2 0 21 22 1 0 22 23 2 0 23 3 1 0 23 24 1 0 24 25 1 0 M END > COc1cc2CC3N(C)CCc4cc5OCOc5c(c34)c2cc1OC > 517-66-8 > CCRIS > 1 > DICENTRIN > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 0 > 0 > 0 > 339.38503 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CN1=CC=C(CC1)c2ccccc2 > 97467-07-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 173.2542 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Oc1cccc2cccnc12 > 134-31-6 > VITIC > 1 > ALOXIN;HYDROXQBI;HYDROXHCL;INOQIN111;NSC158197;NSC165697;OXINE-CU;HOQUINSUL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 145.15798 > TRAIN $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CN(N=O)C(=O)C > 7417-67-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 102.09194 > CV2 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5085 -1.7165 0.0000 C 0 0 -2.3518 -3.2083 0.0000 C 0 0 -0.9815 -3.8184 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 1 1 0 19 20 2 0 20 3 1 0 20 15 1 0 14 21 1 0 21 4 1 0 21 22 2 0 22 7 1 0 22 11 1 0 M END > C1=Cc2c3ccc4cccc5ccc(c6cccc1c26)c3c45 > 196-77-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 276.33067 > CV2 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 Cl 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > Clc1ccc2ccc3cccc4ccc1c2c34 > 34244-14-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 236.69565 > CV5 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 5.4522 1.3566 0.0000 C 0 0 6.4933 0.7599 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 11.4386 -0.8827 0.0000 O 0 0 10.4024 -2.6841 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > CCC(CCC(=O)C)COC(=O)c1ccccc1C(=O)O > 40321-98-0 > CCRIS > 0 > . > DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991 > 0 > 0 > 0 > 0 > 292.327 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 C 0 0 1.2952 -4.9547 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 M END > CCN(CC)C(=O)c1cccc(C)c1 > 134-62-3 > VITIC > 0 > DIETHYLTO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.26947 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.8413 -1.2265 0.0000 S 0 0 6.2957 -0.8876 0.0000 C 0 0 7.5238 -1.7558 0.0000 C 0 0 8.8943 -1.0990 0.0000 C 0 0 9.8830 -1.7791 0.0000 Cl 0 0 9.0155 0.3911 0.0000 C 0 0 7.7693 1.2608 0.0000 C 0 0 7.8629 2.4571 0.0000 C 0 0 6.4170 0.6025 0.0000 C 0 0 5.0365 1.1722 0.0000 C 0 0 4.7468 2.3367 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 12 1 0 19 20 1 0 20 10 1 0 20 21 2 0 9 22 1 0 22 23 2 0 22 24 1 0 24 2 1 0 24 7 2 0 M END > Cc1cc(Cl)cc2SC(=C3Sc4cc(Cl)cc(C)c4C3=O)C(=O)c12 > 2379-74-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 393.30679 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1935 -0.0047 0.0000 O 0 0 -5.1962 -1.5000 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -6.2354 -3.6000 0.0000 O 0 0 -3.8971 -3.7500 0.0000 C 0 0 -3.8971 -4.9500 0.0000 O 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 8 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 7 1 0 M END > Cc1ccc(C)c2c3C4OC4C(O)C(O)c3ccc12 > 122033-85-6 > CCRIS > 1 > . > SINSHEIMER,JE, GIRI,AK, MESSERLY,EA, JUNG,KY AND KOREEDA,M,MUTAGENICITY IN SALMONELLA AND SISTER CHROMATID EXCHANGE IN MICE FOR THEBAY-REGION SYN- AND ANTI-DIOL EPOXIDES OF 1,4-DIMETHYLPHENANTHRENE,CA RCINOGENESIS 10(6):1123-1126, 1989 > 0 > 1 > 0 > 1 > 256.29644 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc2cc3c(ccc4ccccc34)cc2c1 > 2381-16-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31445 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > ON(=O)c1ccc(Cl)c(Cl)c1 > 99-54-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 194.0154 > CV5 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 -3.8915 7.2028 0.0000 N 0 0 -3.8958 6.0028 0.0000 C 0 0 -5.1976 5.2575 0.0000 C 0 0 -5.2030 3.7575 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -2.6050 3.7481 0.0000 C 0 0 -2.5995 5.2481 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2102 0.7540 0.0000 C 0 0 -5.2154 -0.7436 0.0000 C 0 0 -6.5333 -1.4866 0.0000 C 0 0 -7.8265 -0.7323 0.0000 C 0 0 -9.1261 -1.4754 0.0000 C 0 0 -10.4193 -0.7211 0.0000 C 0 0 -10.4128 0.7761 0.0000 C 0 0 -9.1132 1.5192 0.0000 C 0 0 -7.8200 0.7649 0.0000 C 0 0 -6.5203 1.5080 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 9 1 0 8 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 M END > Nc1ccc(cc1)N(c2ccc3ccccc3c2)c4ccc5ccccc5c4 > 68941-03-7 > CCRIS > 0 > . > YAMAGUCHI,T, YAMAUCHI,A, YAMAZAKI,H AND KAKIUCHI,Y, MUTAGENICITY OFRUBBER ADDITIVES IN TIRE, EISEI KAGAKU 37(1):6-13, 1991 > 0 > 0 > 0 > 0 > 360.4504 > CV3 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -5.3950 -4.4193 0.0000 O 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -5.3945 1.2000 0.0000 O 0 0 -6.7243 -0.9606 0.0000 C 0 0 -8.0822 -0.3195 0.0000 S 0 0 -8.1826 0.8763 0.0000 O 0 0 -9.0678 -1.0041 0.0000 O 0 0 -9.1679 0.1916 0.0000 O 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 2 1 0 21 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 17 26 1 0 26 7 1 0 26 27 2 0 27 10 1 0 27 14 1 0 M END > OC1C(O)c2cc3ccc4cccc5ccc(c2C(O)C1S(=O)(=O)O)c3c45 > 118499-61-9 > CCRIS > 0 > . > GREEN,JL, PAN,YHL AND REED,GA, MUTAGENICITY OF BENZO[A]PYRENEBAY-REGION SULFONATES, CARCINOGENESIS 12(7):1359-1362, 1991 > 0 > 1 > 0 > 1 > 384.40243 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 4.6772 1.0770 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 4.6976 -1.0012 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.9300 -3.7369 0.0000 C 0 0 -4.9364 -4.9369 0.0000 Cl 0 0 -4.9162 -0.7376 0.0000 C 0 0 -6.2186 -1.4833 0.0000 C 0 0 -7.2561 -0.8802 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 4 2 0 9 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 M END > ON(=O)c1oc2ccc(cc2c1)N(CCCl)CCCl > 109143-16-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 305.15715 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccccc1 > 124617-84-1 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 1 > 1 > 251.27838 > TRAIN $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 C 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 N 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > c1ccc2c(c1)ccc3cc4ccc5ccccc5c4nc23 > 224-53-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 279.33462 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 2.1111 -6.1904 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.3636 -4.4853 0.0000 O 0 0 7.6497 -5.2589 0.0000 P 0 0 8.6999 -4.6783 0.0000 O 0 0 7.6278 -6.4587 0.0000 O 0 0 8.6777 -5.8779 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 5 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 23 17 1 0 M END > OC1C(O)C(OC1COP(=O)(O)O)n2cnc3c(O)ncnc23 > 4691-65-0 > CCRIS > 0 > . > FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992 > 0 > 0 > 0 > 0 > 348.20598 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 4.9394 0.1503 0.0000 O 0 0 4.9391 1.3502 0.0000 C 0 0 3.9000 1.9500 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 5 8 1 0 M END > CC(C)OP(=O)(C)F > 107-44-8 > CCRIS > 0 > SARIN > GOLDMAN,M, KLEIN,AK, KAWAKAMI,TG AND ROSENBLATT,LS, TOXICITY STUDIESON AGENTS GB (SARIN (TYPES I AND II) AND GD (SOMAN), GOV. REP. ANNOUNCE. INDEX(U.S.) 88(10):9-80, 1988 > 0 > 0 > 0 > 0 > 140.09316 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > ON(=O)CCl > 1794-84-9 > CCRIS > 1 > . > SCHNEIDER,M, QUISTAD,GB AND CASIDA,JE, GLUTATHIONE ACTIVATION OFCHLOROPICRIN IN THE SALMONELLA MUTAGENICITY TEST, MUTAT. RES. 439(2):233-238,1999 > 0 > 1 > 0 > 0 > 97.50096 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.3778 2.4403 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2nc3ccccc3cc12 > 156215-58-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 198.2239 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 M END > CCCCCCc1ccc(O)cc1O > 136-77-6 > VITIC > 0 > HEXYLRESO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 194.27012 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(N)C(=O)O > 102029-81-2 > CCRIS > 0 > . > FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992 > 0 > 0 > 0 > 0 > 89.09318 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > Cc1c2ccccc2cc3c1ccc4ccccc34 > 2541-69-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > ClCc1ccc(Br)cc1 > 589-17-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 205.47954 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > BrCCBr > 106-93-4 > VITIC > 1 > ETHYLEDIB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 187.86116 > TRAIN $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > ClC(=O)c1ccccc1 > 98-88-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 140.567 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CCCCOC(=O)c1ccc(N)cc1 > 94-25-7 > VITIC > 0 > BUTOFORM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 193.24229 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 O 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -3.7393 -3.0483 0.0000 O 0 0 -1.0604 -3.3481 0.0000 N 0 0 -2.0831 -3.9758 0.0000 O 0 0 -0.0056 -3.9203 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 2 1 0 19 20 1 0 17 21 1 0 21 22 2 0 21 23 1 0 M END > OC1C=Cc2cc3c(ccc4ccccc34)c(c2C1O)N(=O)O > 87259-00-5 > CCRIS > 1 > . > FU,PP, CHOU,MW, MILLER,DW, WHITE,GL, HEFLICH,RH AND BELAND,FA, THEORIENTATION OF THE NITRO SUBSTITUENT PREDICTS THE DIRECT-ACTING BACTERIALMUTAGENICITY OF NITRATED POLYCYCLIC AROMATIC HYDROCARBONS, MU TAT. RES.143(3):173-181, 1985 > 0 > 1 > 0 > 0 > 309.316 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 M END > ON(=O)c1cc(Cl)c(Cl)cc1Cl > 89-69-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 228.46046 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 M END > ClC(Cl)C#N > 3018-12-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 109.94204 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3226 -5.8545 0.0000 C 0 0 1.2859 -5.2502 0.0000 C 0 0 0.2444 -5.8462 0.0000 O 0 0 1.2925 -3.7494 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CC(=O)OC(C(=O)c1ccccc1)c2ccccc2 > 574-06-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 254.28056 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 1.2952 -4.9547 0.0000 O 0 0 1.2956 -3.7547 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 Cl 0 0 6.2297 -5.4127 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 3 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)O > 56-75-7 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 325.14526 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -5.2125 -0.7617 0.0000 C 0 0 -6.5065 -1.5203 0.0000 C 0 0 -7.5498 -0.9273 0.0000 O 0 0 -6.4965 -3.0203 0.0000 C 0 0 -7.5317 -3.6272 0.0000 O 0 0 -5.1925 -3.7616 0.0000 C 0 0 -5.1845 -4.9616 0.0000 O 0 0 -3.8985 -3.0029 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 12 13 2 3 13 2 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 22 14 1 0 M END > OC1=Cc2c(O)cc(O)cc2O=C1c3cc(O)c(O)c(O)c3 > 528-53-0 > CCRIS > 0 > DELPHINID;IDB-1056 > FERGUSON,LR, VAN ZIJL,P, HOLLOWAY,WD AND JONES,WT, CONDENSED TANNINSINDUCE MICRONUCLEI IN CULTURED V79 CHINESE HAMSTER CELLS, MUTAT. RES.158(1-2):89-95, 1985 > 0 > 0 > 0 > 0 > 303.24363 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 4.7737 1.4291 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 5.0356 -1.3582 0.0000 N 0 0 5.0337 -2.5582 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 4 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 1 0 M END > Cc1cc2c3ccccc3[nH]c2nc1NO > 202345-21-9 > CCRIS > 1 > . > FRANDSEN,H, DAMKJAER,S, GRIVAS,S, ANDERSSON,R, BINDERUP,ML ANDLARSEN,JC, MICROSOMAL METABOLISM AND ACTIVATION OF THE ENVIRONMENTAL CARCINOGEN2-AMINO-3-METHYL-9H-PYRIDO[2,3-B]INDOLE, MUTAGENESIS 13(2): 181-185,1998 > 0 > 1 > 0 > 1 > 213.23523 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.6369 -6.4681 0.0000 C 0 0 3.1369 -6.4628 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -4.6369 -6.4681 0.0000 C 0 0 -3.1369 -6.4628 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 18 1 0 M END > O=C(OCC1CO1)c2cccc(c2)C(=O)OCC3CO3 > NOCAS_M162 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 278.25736 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.3877 -3.5218 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 7.2450 -6.3255 0.0000 Cl 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 2 0 17 12 1 0 M END > CN(C(=O)CCCCl)c1snc2ccccc12 > 68268-00-8 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 268.76242 > CV3 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -7.7287 -4.8857 0.0000 O 0 0 -6.6856 -5.4789 0.0000 S 0 0 -6.6781 -6.6789 0.0000 O 0 0 -7.7210 -6.0855 0.0000 O 0 0 -5.3910 -4.7196 0.0000 O 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 10 1 0 21 24 1 0 24 11 1 0 24 25 2 0 25 14 1 0 25 18 1 0 M END > OS(=O)(=O)Oc1cccc2c3ccc4cccc5ccc(cc12)c3c45 > 63785-42-2 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > 1 > 0 > 1 > 348.37187 > CV4 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2297 -5.4127 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 1.5568 -2.4023 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 M END > CC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2 > 49562-28-9 > EPA1 > 0 > FENOFIBRA;FENOFIHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 360.83134 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Clc1ccc(Cl)c(Cl)c1Cl > 634-66-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 215.89208 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -3.9141 2.6966 0.0000 O 0 0 -3.9122 1.4966 0.0000 C 0 0 -4.9506 0.8952 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -1.2919 -2.9980 0.0000 C 0 0 0.0099 -3.7437 0.0000 C 0 0 0.0151 -5.2437 0.0000 C 0 0 -1.2813 -5.9982 0.0000 C 0 0 -1.2770 -7.1982 0.0000 F 0 0 -2.5829 -5.2528 0.0000 C 0 0 -2.5882 -3.7528 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8926 -1.4990 0.0000 N 0 0 5.1929 -0.7510 0.0000 C 0 0 6.4908 -1.5029 0.0000 C 0 0 6.4885 -3.0029 0.0000 N 0 0 5.1883 -3.7510 0.0000 C 0 0 3.8904 -2.9990 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 F 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 16 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 14 1 0 26 27 1 0 27 4 1 0 27 28 2 0 M END > OC(=O)C1=CN(c2ccc(F)cc2)c3cc(N4CCNCC4)c(F)cc3C1=O > 98105-99-8 > CCRIS > 0 > A-56620;SARAFLHCL > SHEN,J SHEN,C XIAO,X LI,J LIU,J ZHANG,S ZHOU,Z AND FU,J, STUDY ONMUTAGENICITY AND TERATOGENICITY OF SARAFLOXACIN, ZHONGGUO NONGYE KEXUE (BEIJING)34(2):210-215, 2001 > 0 > 0 > 0 > 1 > 385.36408 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 S 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 S 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCOP(=S)(OCC)SCSCC > 298-02-2 > EPA1 > 0 > PHORATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 260.37744 > CV4 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > COC(C)(C)CC(=O)C > 107-70-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 130.18485 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8983 -0.7549 0.0000 C 0 0 4.9386 -0.1567 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.4905 -5.2627 0.0000 C 0 0 7.5307 -4.6646 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4837 -8.2663 0.0000 C 0 0 6.4785 -9.7663 0.0000 C 0 0 5.1769 -10.5118 0.0000 C 0 0 5.1727 -11.7118 0.0000 Cl 0 0 3.8804 -9.7573 0.0000 C 0 0 2.8391 -10.3537 0.0000 Cl 0 0 3.8856 -8.2573 0.0000 C 0 0 2.5902 -6.0059 0.0000 C 0 0 2.5854 -7.5060 0.0000 C 0 0 1.2841 -8.2520 0.0000 C 0 0 -0.0126 -7.4979 0.0000 C 0 0 -0.0080 -5.9979 0.0000 C 0 0 1.2934 -5.2520 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 3 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 3 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 26 19 1 0 15 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > CC(C=C(C#N)c1ccc(Cl)c(Cl)c1)C(C(C#N)c2ccc(Cl)c(Cl)c2)c3ccccc3 > 128350-00-5 > CCRIS > 1 > . > AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990 > 0 > 0 > 0 > 0 > 500.24652 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3027 3.7529 0.0000 C 0 0 -0.0012 3.0071 0.0000 C 0 0 1.2954 3.7612 0.0000 C 0 0 1.2906 5.2612 0.0000 C 0 0 -0.0108 6.0071 0.0000 C 0 0 -1.3074 5.2530 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > c1ccc(cc1)c2ccccc2c3ccccc3 > 84-15-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 230.30376 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 10 11 1 0 M END > OC(=O)c1cccc(Cl)c1Cl > 50-45-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.01146 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9374 0.1440 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 3 0 5 9 1 0 9 10 2 0 10 2 1 0 M END > Clc1ccc(CC#N)cc1 > 140-53-4 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEAL TH LAW, (SUPPL),1997 > 0 > 0 > 0 > 0 > 151.59293 > CV5 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -8.8299 -0.9266 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -2.6016 7.4994 0.0000 N 0 0 -1.5618 8.0984 0.0000 C 0 0 -3.6400 8.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 14 18 1 0 18 19 2 3 19 11 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 1 0 26 28 1 0 M END > CN(C)c1ccc(cc1)C(=C2C=CC(=N(C)C)C=C2)c3ccc(cc3)N(C)C > 548-62-9 > EPA2 > 0 > METHROSAN;MEROSANIL > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 373.53374 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > NN(Cc1ccccc1)Cc2ccccc2 > 5802-60-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.29024 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.3299 -5.2503 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.0244 4.0756 0.0000 C 0 0 4.4505 2.0415 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 M END > CC(C)C(=O)N=C1SN(C(=O)C(C)C)c2ccc(cc12)N(=O)O > 106532-64-3 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 337.39406 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 13 7 1 0 13 14 2 0 14 4 1 0 M END > ON(=O)c1ccc2NC(=O)C(=O)c2c1 > 611-09-6 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y92 > 0 > 1 > 0 > 0 > 194.14424 > CV1 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 2 0 M END > Oc1oc2ccccc2n1 > 59-49-4 > EPA1 > 0 > BENZOXAZ2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.1201 > CV2 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 14.2999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=C)C(=O)OCCOCCOC(=O)C(=C)C > 2358-84-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 242.26832 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 5 9 1 0 2 10 1 0 10 11 2 0 10 12 1 0 M END > NC(CSC(=C(Cl)Cl)Cl)C(=O)O > 98025-31-1 > CCRIS > 1 > . > GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985 > 0 > 0 > 0 > 0 > 250.53064 > CV5 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 2.9973 3.9844 0.0000 O 0 0 3.6436 2.9734 0.0000 N 0 0 4.8424 3.0280 0.0000 O 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 -3.5565 -2.2077 0.0000 N 0 0 -4.7528 -2.3016 0.0000 O 0 0 -2.8773 -3.1970 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 14 1 0 23 18 1 0 15 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2c3CCCCc3c4c(ccc5ccc1c2c45)N(=O)O > 120812-51-3 > CCRIS > 1 > . > FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989 > 0 > 1 > 0 > 0 > 350.36792 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 N 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 S 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > NC(=S)Nc1cccc2ccccc12 > 86-88-4 > EPA2 > 1 > NAPHTHIUR > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 202.2755 > CV2 $$$$ SciTegic02060916132D 61 69 0 0 0 0 999 V2000 15.1635 -0.4899 0.0000 C 0 0 14.1300 0.1200 0.0000 C 0 0 14.1300 1.6600 0.0000 C 0 0 12.7900 2.4100 0.0000 C 0 0 11.4500 1.6600 0.0000 C 0 0 9.9900 2.1400 0.0000 C 0 0 9.6291 3.2844 0.0000 C 0 0 9.0700 0.9100 0.0000 C 0 0 9.9900 -0.3700 0.0000 C 0 0 9.0700 -1.5600 0.0000 C 0 0 7.6000 -1.0800 0.0000 C 0 0 6.2800 -1.8700 0.0000 C 0 0 6.2800 -3.4100 0.0000 C 0 0 4.9400 -4.1900 0.0000 C 0 0 3.5900 -3.4100 0.0000 C 0 0 2.2500 -4.1900 0.0000 C 0 0 0.9100 -3.4100 0.0000 C 0 0 0.9100 -1.8700 0.0000 C 0 0 2.2500 -1.0800 0.0000 C 0 0 3.5900 -1.8700 0.0000 C 0 0 3.5919 -0.6700 0.0000 C 0 0 4.9400 -1.0800 0.0000 C 0 0 4.9400 0.4100 0.0000 C 0 0 6.2800 1.1800 0.0000 C 0 0 7.6000 0.4100 0.0000 C 0 0 7.7199 1.6040 0.0000 C 0 0 -0.3937 -4.1528 0.0000 O 0 0 -1.6896 -3.3958 0.0000 C 0 0 -1.6790 -1.8958 0.0000 O 0 0 -2.9727 -1.1366 0.0000 C 0 0 -2.9590 0.3642 0.0000 C 0 0 -1.9147 0.9553 0.0000 O 0 0 -4.2770 -1.8774 0.0000 C 0 0 -5.3120 -1.2701 0.0000 O 0 0 -4.2877 -3.3774 0.0000 C 0 0 -5.5912 -4.1212 0.0000 O 0 0 -6.8876 -3.3651 0.0000 C 0 0 -6.8781 -1.8651 0.0000 O 0 0 -8.1722 -1.1068 0.0000 C 0 0 -8.1595 0.3940 0.0000 C 0 0 -7.1156 0.9858 0.0000 O 0 0 -9.4761 -1.8484 0.0000 C 0 0 -10.5114 -1.2417 0.0000 O 0 0 -9.4857 -3.3484 0.0000 C 0 0 -10.5288 -3.9417 0.0000 O 0 0 -8.1915 -4.1067 0.0000 C 0 0 -8.1993 -5.3067 0.0000 O 0 0 -2.9940 -4.1365 0.0000 C 0 0 -3.0016 -5.6374 0.0000 O 0 0 -1.7061 -6.3952 0.0000 C 0 0 -0.4042 -5.6500 0.0000 O 0 0 0.8921 -6.4047 0.0000 C 0 0 1.9335 -5.8085 0.0000 C 0 0 0.8866 -7.9047 0.0000 C 0 0 1.9236 -8.5085 0.0000 O 0 0 -0.4152 -8.6499 0.0000 C 0 0 -0.4196 -9.8499 0.0000 O 0 0 -1.7115 -7.8952 0.0000 C 0 0 -2.7529 -8.4914 0.0000 O 0 0 11.4500 0.1200 0.0000 N 0 0 12.7900 -0.6200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 20 22 1 0 22 12 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 8 1 0 25 11 1 0 25 26 1 0 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 39 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 37 1 0 46 47 1 0 35 48 1 0 48 28 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 50 1 0 58 59 1 0 9 60 1 0 60 5 1 0 60 61 1 0 61 2 1 0 M END > CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC9OC(C)C(O)C(O)C9O)N2C1 > 20562-02-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 868.05882 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 C 0 0 1.0157 -3.6164 0.0000 N 0 0 -0.1779 -3.7398 0.0000 C 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 O 0 0 0.5656 5.1112 0.0000 C 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 C 0 0 1.3461 6.3901 0.0000 N 0 0 0.7722 7.4440 0.0000 O 0 0 2.5457 6.3605 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CN(C)Nc1nc(cs1)c2oc(cc2)N(=O)O > 26049-69-4 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 256.28157 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 M END > CCCCCCCCC=C > 872-05-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 140.26579 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 4.9742 5.8074 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 15 1 0 5 21 1 0 21 22 2 0 22 2 1 0 M END > Nc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 > 58658-11-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 285.3425 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > OC(=O)c1ccc(Cl)cc1 > 74-11-3 > VITIC > 0 > CLBZOATEP;CHLORBZNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 156.5664 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8969 -0.4545 0.0000 C 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.2387 0.8917 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 6 12 1 0 12 13 2 0 13 3 1 0 M END > COc1ccc(CN(C)N=O)cc1 > 84174-20-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 180.20378 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 S 0 0 1.0351 3.6026 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > CCc1cc(ccn1)C(=S)N > 536-33-4 > VITIC > 0 > ETHIONAMI;ETHIONHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 166.2434 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.5392 3.1388 0.0000 O 0 0 -6.5058 4.9420 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > ON(=O)c1ccc(cc1)c2ccc(cc2)N(=O)O > 1528-74-1 > CCRIS > 1 > . > HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTI TUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988 > 0 > 1 > 0 > 0 > 248.23467 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -3.3690 -3.0196 0.0000 C 0 0 -3.4000 -1.8200 0.0000 C 0 0 -3.4000 -0.2600 0.0000 C 0 0 -2.0400 0.5100 0.0000 C 0 0 -0.7000 -0.2600 0.0000 C 0 0 -0.6986 0.9400 0.0000 C 0 0 -0.7000 -1.8200 0.0000 C 0 0 -2.0400 -2.6000 0.0000 C 0 0 0.6300 -2.6000 0.0000 C 0 0 0.6261 -3.8000 0.0000 O 0 0 1.9800 -1.8200 0.0000 C 0 0 1.9800 -0.2600 0.0000 C 0 0 3.3300 0.5000 0.0000 C 0 0 4.4940 0.2082 0.0000 C 0 0 3.3300 2.0600 0.0000 C 0 0 1.9800 2.8400 0.0000 C 0 0 0.6300 2.0600 0.0000 C 0 0 0.6300 0.5000 0.0000 C 0 0 1.5900 1.5100 0.0000 O 0 0 2.6900 1.5300 0.0000 C 0 0 3.2635 2.5841 0.0000 O 0 0 -4.6648 -1.0504 0.0000 C 0 0 -4.6670 0.1496 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 5 1 0 18 12 1 0 18 19 1 0 19 20 1 0 20 13 1 0 20 21 2 0 2 22 1 0 22 23 2 0 M END > CC1(CCC2(C)C(C1)C(=O)CC3C4(C)CCCC23OC4=O)C=C > 508-71-4 > CCRIS > 0 > . > HENGSTLER,JG, LOEFFLER,S, SCHAEFER,M, GLATT,HR, FUCHS,J, FLESCH,P ANDOESCH,F, DNA STRAND BREAK INDUCTION, MUTAGENICITY, AND CYTOTOXICITY OF THEMYCOTOXINS 11BETA-HYDROXY-7-DEOXYROSENONOLACTONE, ROSENON OLACTONE, ANDTRICHOTHECIN, MYCOTOXIN RES. 8(2):77-83, 1992 > 0 > 0 > 0 > 0 > 316.43452 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 M END > ClC(Br)C#N > NOCAS_M261 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 154.39304 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 Cl 0 0 2.8649 2.8526 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 4 12 1 0 M END > OC(=O)C(=C(C(Cl)Cl)C(Cl)Cl)Cl > 97055-37-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 272.34112 > CV4 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -4.9546 1.9903 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.8211 4.6570 0.0000 C 0 0 -6.3142 4.8094 0.0000 C 0 0 -6.8063 5.9038 0.0000 O 0 0 -7.0163 3.8362 0.0000 O 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.6193 3.9803 0.0000 C 0 0 -0.1673 3.6256 0.0000 C 0 0 0.8689 4.7101 0.0000 C 0 0 0.4478 6.1498 0.0000 C 0 0 1.4824 7.2371 0.0000 O 0 0 1.1438 8.3883 0.0000 C 0 0 -1.0096 6.5049 0.0000 C 0 0 -2.0458 5.4204 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 2 0 17 9 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 25 18 1 0 M END > COc1ccc(cc1)c2noc(CC(=O)O)c2c3ccc(OC)cc3 > 78967-07-4 > EPA1 > 0 > N-22 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 339.34198 > CV3 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8944 2.2453 0.0000 O 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 7 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > ON(=O)c1ccc2C3OC3c4cccc5ccc1c2c45 > NOCAS_M195 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 265.26343 > CV2 $$$$ SciTegic02060916132D 108114 0 0 0 0 999 V2000 14.0497 -8.0822 0.0000 C 0 0 13.0104 -7.4822 0.0000 C 0 0 11.9714 -8.0825 0.0000 O 0 0 13.0109 -5.9813 0.0000 C 0 0 11.7096 -5.2336 0.0000 N 0 0 10.4110 -5.9858 0.0000 C 0 0 10.4130 -7.1858 0.0000 O 0 0 9.1097 -5.2381 0.0000 C 0 0 9.1076 -4.0381 0.0000 C 0 0 7.8110 -5.9903 0.0000 C 0 0 7.8131 -7.1903 0.0000 O 0 0 6.5097 -5.2426 0.0000 C 0 0 6.5076 -4.0426 0.0000 C 0 0 5.2110 -5.9949 0.0000 N 0 0 3.9097 -5.2471 0.0000 C 0 0 3.9076 -4.0471 0.0000 O 0 0 2.6110 -5.9994 0.0000 C 0 0 1.3097 -5.2516 0.0000 N 0 0 1.3057 -3.7508 0.0000 C 0 0 2.3435 -3.1484 0.0000 O 0 0 0.0044 -3.0031 0.0000 C 0 0 -1.2916 -3.7584 0.0000 N 0 0 -2.5937 -3.0138 0.0000 C 0 0 -2.5998 -1.5138 0.0000 N 0 0 -1.3039 -0.7584 0.0000 C 0 0 -1.3088 0.4416 0.0000 N 0 0 -0.0018 -1.5031 0.0000 C 0 0 1.0350 -0.8988 0.0000 C 0 0 -3.8919 -3.7668 0.0000 C 0 0 -3.8914 -5.2677 0.0000 C 0 0 -5.1905 -6.0193 0.0000 C 0 0 -5.1901 -7.2193 0.0000 O 0 0 -6.2301 -5.4200 0.0000 N 0 0 -5.1936 -3.0199 0.0000 N 0 0 -6.4919 -3.7730 0.0000 C 0 0 -7.7936 -3.0261 0.0000 C 0 0 -7.7965 -1.8261 0.0000 N 0 0 -9.0918 -3.7791 0.0000 C 0 0 -10.1327 -3.1819 0.0000 O 0 0 -9.0890 -4.9791 0.0000 N 0 0 2.6136 -7.5001 0.0000 C 0 0 1.3139 -8.2507 0.0000 O 0 0 1.3133 -9.7516 0.0000 C 0 0 2.6135 -10.4996 0.0000 O 0 0 2.6159 -11.9996 0.0000 C 0 0 3.9183 -12.7454 0.0000 C 0 0 4.9558 -12.1423 0.0000 O 0 0 1.3180 -12.7517 0.0000 C 0 0 1.3198 -13.9517 0.0000 O 0 0 0.0178 -12.0037 0.0000 C 0 0 -1.0205 -12.6053 0.0000 O 0 0 0.0155 -10.5037 0.0000 C 0 0 -1.2840 -9.7527 0.0000 O 0 0 -2.5845 -10.5016 0.0000 C 0 0 -2.5832 -12.0017 0.0000 O 0 0 -3.8815 -12.7529 0.0000 C 0 0 -3.8771 -14.2537 0.0000 C 0 0 -2.8364 -14.8513 0.0000 O 0 0 -5.1813 -12.0041 0.0000 C 0 0 -6.2200 -12.6051 0.0000 O 0 0 -5.1827 -10.5041 0.0000 C 0 0 -6.4816 -9.7523 0.0000 O 0 0 -6.4809 -8.2514 0.0000 C 0 0 -7.5194 -7.6503 0.0000 O 0 0 -5.4411 -7.6523 0.0000 N 0 0 -3.8843 -9.7529 0.0000 C 0 0 -3.8855 -8.5529 0.0000 O 0 0 3.9139 -8.2498 0.0000 C 0 0 4.0563 -9.7302 0.0000 C 0 0 5.5244 -10.0376 0.0000 N 0 0 6.2705 -8.7363 0.0000 C 0 0 5.2634 -7.6246 0.0000 N 0 0 14.3096 -5.2291 0.0000 C 0 0 14.3075 -4.0291 0.0000 O 0 0 15.6109 -5.9768 0.0000 N 0 0 16.9096 -5.2245 0.0000 C 0 0 18.2109 -5.9723 0.0000 C 0 0 19.5096 -5.2200 0.0000 C 0 0 20.8631 -5.8363 0.0000 N 0 0 21.8629 -4.7182 0.0000 C 0 0 21.1084 -3.4217 0.0000 C 0 0 19.6423 -3.7387 0.0000 S 0 0 23.3560 -4.8698 0.0000 C 0 0 24.1845 -6.0992 0.0000 N 0 0 25.6213 -5.6685 0.0000 C 0 0 25.6557 -4.1689 0.0000 C 0 0 24.2402 -3.6728 0.0000 S 0 0 26.8148 -6.5743 0.0000 C 0 0 26.6641 -7.7648 0.0000 O 0 0 28.1987 -5.9935 0.0000 N 0 0 29.3942 -6.9008 0.0000 C 0 0 30.7781 -6.3199 0.0000 C 0 0 31.9736 -7.2273 0.0000 C 0 0 33.3575 -6.6464 0.0000 N 0 0 34.5530 -7.5537 0.0000 C 0 0 35.9369 -6.9729 0.0000 C 0 0 37.1324 -7.8802 0.0000 C 0 0 38.5163 -7.2994 0.0000 N 0 0 39.7118 -8.2067 0.0000 C 0 0 39.5611 -9.3972 0.0000 N 0 0 41.0957 -7.6259 0.0000 C 0 0 42.2912 -8.5332 0.0000 C 0 0 43.6752 -7.9547 0.0000 C 0 0 44.8682 -8.8639 0.0000 C 0 0 44.6773 -10.3517 0.0000 C 0 0 45.6317 -11.0791 0.0000 Cl 0 0 43.2934 -10.9303 0.0000 C 0 0 42.1003 -10.0211 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 54 1 0 66 67 1 0 41 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 71 72 2 0 72 68 1 0 4 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 78 1 0 80 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 87 83 1 0 85 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 95 96 1 0 96 97 1 0 97 98 1 0 98 99 2 3 99100 1 0 99101 1 0 101102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 105107 1 0 107108 1 0 108102 1 0 M END > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCNCCCN=C(N)CC7CCC(Cl)CC7 > 58071-32-2 > CCRIS > 1 > . > UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987 > 0 > -1 > 0 > 1 > 1584.17525 > CV2 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8917 2.2500 0.0000 N 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 3 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 M END > Cc1c2C3NC3c4ccccc4c2cc5ccccc15 > NOCAS_M143 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 257.3291 > CV5 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 -4.3812 -1.0207 0.0000 O 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 N 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 M END > OCCN1CC1 > 1072-52-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 87.12036 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(N)c(c1)N(=O)O > 5307-14-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 155.15456 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.3394 0.1503 0.0000 Cl 0 0 1.3000 -0.4500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > FC(Cl)(Cl)Cl > 75-69-4 > VITIC > 0 > TCFMETHAN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 137.3681 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Cc1cccc2ncccc12 > 7661-55-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 143.18516 $$$$ SciTegic02060916132D 32 33 0 0 0 0 999 V2000 -4.4787 -10.9790 0.0000 C 0 0 -3.3478 -11.3803 0.0000 O 0 0 -3.0743 -12.8559 0.0000 C 0 0 -3.9871 -13.6350 0.0000 O 0 0 -1.6599 -13.3578 0.0000 C 0 0 -1.3848 -14.8332 0.0000 C 0 0 -2.5243 -15.8099 0.0000 C 0 0 -2.3043 -16.9896 0.0000 O 0 0 -0.5203 -12.3812 0.0000 C 0 0 -0.7955 -10.9058 0.0000 C 0 0 -1.9272 -10.5068 0.0000 C 0 0 0.3441 -9.9291 0.0000 C 0 0 0.0690 -8.4537 0.0000 C 0 0 -1.0628 -8.0547 0.0000 C 0 0 1.2085 -7.4770 0.0000 C 0 0 0.9334 -6.0016 0.0000 C 0 0 2.0729 -5.0250 0.0000 C 0 0 1.7978 -3.5496 0.0000 C 0 0 0.6661 -3.1506 0.0000 C 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0691 -2.9718 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 1.9175 2.2274 0.0000 O 0 0 -0.1890 1.1690 0.0000 C 0 0 -0.9413 -0.1296 0.0000 C 0 0 -2.1413 -0.1286 0.0000 O 0 0 0.6092 0.0290 0.0000 N 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 5 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 3 16 17 1 0 17 18 2 3 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 22 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 25 30 1 0 30 31 1 0 31 22 1 0 31 32 2 0 M END > COC(=O)C(=CCO)C=C(C)C=C(C)C=CC=C(C)C(=O)C12OC1C(O)(CCO)NC2=O > 145569-98-8 > CCRIS > 1 > . > ZHU,B AND JEFFREY,AM, FUSARIN C: ISOLATION AND IDENTIFICATION OF TWOMICROSOMAL METABOLITES, CHEM. RES. TOXICOL. 6(1):97-101, 1993 > 0 > 0 > 0 > 1 > 447.47825 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5642 -5.0103 0.0000 C 0 0 5.3142 -3.7112 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 1 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 M END > C(Oc1ccccc1)C2CO2 > NOCAS_M241 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 150.1745 > TRAIN $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 O 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -5.0029 1.5722 0.0000 N 0 0 -6.0412 0.9705 0.0000 O 0 0 -5.0053 2.7722 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 1 0 16 2 1 0 16 7 2 0 4 17 1 0 17 18 2 0 17 19 1 0 M END > Cc1cc(c(C)c2c3cc(O)ccc3[nH]c12)N(=O)O > 72917-35-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 258.27256 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 M END > CCN1CCOCC1 > 100-74-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 115.17351 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 6.3711 -2.8886 0.0000 C 0 0 6.0065 -1.7453 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 N 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 1 0 20 7 1 0 20 12 2 0 8 21 1 0 21 3 1 0 21 22 2 0 M END > COC1=CC(=O)c2c(nc(C)c3c4cnccc4[nH]c23)C1=O > 126983-61-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 293.27683 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > O=C1NC(=O)c2ccccc12 > 85-41-6 > VITIC > 0 > PHTHALIMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 147.1308 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > OCNC(=O)c1ccc(Cl)cc1 > 13855-74-8 > CCRIS > 0 > . > OVERTON,M, THREADGILL,MD, CHIPMAN,JK, GESCHER,A AND HICKMAN,JA, THEFORMATION AND METABOLISM OF N-HYDROXYMETHYL COMPOUNDS. IX.N-(ACETOXYMETHYL)-4-CHLOROBENZAMIDE, AN ELECTROPHILE BUT NOT A MUTAGEN INSA LMONELLA TYPHIMURIUM, BIOCHEM. PHARMACOL. 35(23):4161-4165, 1986 > 0 > 0 > 0 > 0 > 185.60761 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -1.4997 2.3811 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -2.9356 -3.7732 0.0000 O 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 2 3 18 19 1 0 19 12 1 0 19 20 2 0 20 2 1 0 20 9 1 0 M END > Cc1cc2CCCc2c3ccc4C(O)C(O)C=Cc4c13 > 145627-69-6 > CCRIS > 1 > . > PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOG ENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993 > 0 > 1 > 0 > 0 > 266.33432 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 2.5917 -6.0086 0.0000 C 0 0 2.5912 -7.5095 0.0000 C 0 0 1.5522 -8.1098 0.0000 Cl 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4837 -8.2663 0.0000 C 0 0 6.4785 -9.7663 0.0000 C 0 0 5.1769 -10.5118 0.0000 C 0 0 3.8804 -9.7573 0.0000 C 0 0 3.8856 -8.2573 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CC(COc1ccccc1)N(CCCl)Cc2ccccc2 > NOCAS_M12 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 303.82638 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 5.9267 2.2304 0.0000 C 0 0 5.6819 1.0556 0.0000 O 0 0 4.2568 0.5852 0.0000 C 0 0 3.3615 1.3843 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 C 0 0 4.2010 -3.2956 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 6 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > COC(=O)C1=C(C(C)OC1=O)c2ccccc2 > 69231-25-0 > CCRIS > 0 > . > KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992 > 0 > 0 > 0 > 0 > 232.23198 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 M END > FC(F)(F)CCl > 75-88-7 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 118.48548 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 Cl 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > Nc1ccc(cc1)c2ccc(Cl)cc2 > 135-68-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 203.6675 > CV1 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -2.5710 -7.5729 0.0000 C 0 0 -1.5279 -6.9797 0.0000 C 0 0 -0.4928 -7.5868 0.0000 O 0 0 -1.5185 -5.4789 0.0000 O 0 0 -2.8131 -4.7196 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 24 1 0 24 13 1 0 24 25 2 0 25 16 1 0 25 20 1 0 M END > CC(=O)OCc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 42978-43-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 324.37193 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 M END > CN(C)C(=N)N(C)C > 80-70-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 115.17682 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 7 1 0 14 15 2 0 15 4 1 0 M END > ON(=O)c1ccc2C(=O)NNC(=O)c2c1 > 3682-19-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 209.15888 > CV2 $$$$ SciTegic02060916132D 34 40 0 0 0 0 999 V2000 1.3878 2.1383 0.0000 O 0 0 0.7920 1.0967 0.0000 C 0 0 -0.7159 1.0967 0.0000 C 0 0 -1.4470 2.4065 0.0000 C 0 0 -2.9549 2.4370 0.0000 C 0 0 -3.7164 1.0967 0.0000 C 0 0 -5.1786 0.7920 0.0000 N 0 0 -5.3310 -0.6854 0.0000 C 0 0 -3.9906 -1.2947 0.0000 S 0 0 -2.9701 -0.1980 0.0000 C 0 0 -1.4470 -0.1980 0.0000 C 0 0 -0.7159 -1.5079 0.0000 C 0 0 -1.3234 -2.5427 0.0000 O 0 0 0.7920 -1.5079 0.0000 C 0 0 1.5536 -2.8178 0.0000 C 0 0 3.0310 -2.8178 0.0000 C 0 0 3.7926 -1.4774 0.0000 C 0 0 5.2548 -1.1728 0.0000 N 0 0 5.4071 0.3046 0.0000 C 0 0 4.0668 0.9139 0.0000 S 0 0 3.0767 -0.1980 0.0000 C 0 0 1.5536 -0.1980 0.0000 C 0 0 6.7090 1.0513 0.0000 C 0 0 6.8189 2.5425 0.0000 C 0 0 8.1700 3.1942 0.0000 C 0 0 9.4098 2.3499 0.0000 C 0 0 9.2987 0.8541 0.0000 C 0 0 7.9476 0.2024 0.0000 C 0 0 -6.6328 -1.4320 0.0000 C 0 0 -6.7427 -2.9233 0.0000 C 0 0 -8.0938 -3.5749 0.0000 C 0 0 -9.3337 -2.7307 0.0000 C 0 0 -9.2225 -1.2349 0.0000 C 0 0 -7.8715 -0.5832 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 6 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 22 2 1 0 22 14 1 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 8 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 M END > O=C1c2ccc3nc(sc3c2C(=O)c4ccc5nc(sc5c14)c6ccccc6)c7ccccc7 > 129-09-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 474.55296 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -0.5735 2.0500 0.0000 C 0 0 -0.5700 0.8500 0.0000 C 0 0 0.4392 0.2008 0.0000 C 0 0 -0.5700 -0.7000 0.0000 C 0 0 -2.9900 -0.7000 0.0000 C 0 0 -4.2000 -1.4800 0.0000 C 0 0 -5.4000 -0.7000 0.0000 C 0 0 -6.7015 -1.4490 0.0000 C 0 0 -6.7034 -2.6490 0.0000 O 0 0 -5.4000 0.8500 0.0000 C 0 0 -5.7700 2.5400 0.0000 C 0 0 -4.2000 1.6300 0.0000 C 0 0 -4.8261 0.6063 0.0000 C 0 0 -2.9900 0.8500 0.0000 C 0 0 -1.7900 1.6300 0.0000 C 0 0 -6.8495 0.5011 0.0000 C 0 0 -7.1852 -0.6509 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 7 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 12 14 1 0 14 5 1 0 14 15 1 0 15 2 1 0 10 16 1 0 16 17 2 0 M END > CC1(C)CC2C=C(C=O)C3(CC3(C)C2C1)C=O > 37841-91-1 > CCRIS > 1 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 232.3181 > CV5 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5514 9.7561 0.0000 N 0 0 -1.2462 10.4969 0.0000 N 0 0 -1.2342 11.9977 0.0000 C 0 0 0.0692 12.7400 0.0000 C 0 0 0.0781 14.2400 0.0000 C 0 0 -1.2164 14.9977 0.0000 C 0 0 -2.5199 14.2555 0.0000 C 0 0 -2.5288 12.7555 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 3 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > Oc1ccc2ccccc2c1N=Nc3ccc(cc3)N=Nc4ccccc4 > 85-86-9 > EPA1 > 1 > SUDAN-3 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 352.38864 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 1 0 15 16 2 0 M END > OCC1OC(CC1O)N2C=CC(=O)NC2=O > 951-78-0 > CCRIS > 0 > . > MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-F ORSCH.38(12):1820-1824, 1988 > 0 > 0 > 0 > 0 > 228.20198 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 C 0 0 1.3063 4.9494 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 2 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > Nc1cc(CCO)c(N)c(c1)N(=O)O > 104535-30-0 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 199.20711 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1ccccc1C(=O)N > 527-85-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 135.16316 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.9141 2.6966 0.0000 O 0 0 -3.9122 1.4966 0.0000 C 0 0 -4.9506 0.8952 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -1.2928 2.6973 0.0000 O 0 0 -1.2928 -2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 7 1 0 12 13 2 3 13 4 1 0 13 14 1 0 6 15 1 0 M END > OC(=O)C1=CN(=C2C=CC=CC2=N1O)O > 17987-99-4 > CCRIS > 1 > . > NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989 > 0 > 1 > 0 > 0 > 210.18669 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 C 0 0 1.0157 -3.6164 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.0432 3.3727 0.0000 C 0 0 1.0350 3.3761 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 8 12 1 0 12 13 1 0 12 14 1 0 M END > COC(=O)C1=C(C)C(OC1=O)C(C)C > 142438-65-1 > CCRIS > 1 > . > KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992 > 0 > 0 > 0 > 0 > 198.21576 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9391 1.3502 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > CC(=O)CC(C)(C)O > 123-42-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 116.15828 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 M END > Nc1ccc(cc1C(=O)O)S(=O)(=O)O > 3577-63-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 217.19918 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -1.6200 -2.8600 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -1.6481 2.7400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 3 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 12 22 2 0 22 4 1 0 22 8 1 0 M END > Cc1c2c3cccc4cccc(c2c(C)c5ccccc15)c34 > 95741-56-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 280.36243 > CV3 $$$$ SciTegic02060916132D 65 67 0 0 0 0 999 V2000 -13.7569 -2.8667 0.0000 C 0 0 -12.6600 -2.3800 0.0000 C 0 0 -12.6600 -0.7100 0.0000 O 0 0 -11.4600 0.0300 0.0000 C 0 0 -10.3728 -0.4779 0.0000 O 0 0 -11.4600 1.4700 0.0000 C 0 0 -10.1300 2.2500 0.0000 C 0 0 -10.1300 3.4500 0.0000 O 0 0 -8.7700 1.5000 0.0000 C 0 0 -7.4200 2.2500 0.0000 C 0 0 -7.4200 3.4500 0.0000 O 0 0 -6.0900 1.5000 0.0000 C 0 0 -4.7400 2.2900 0.0000 C 0 0 -3.3700 1.5400 0.0000 C 0 0 -3.3700 0.3400 0.0000 O 0 0 -2.0000 2.2900 0.0000 C 0 0 -2.0000 3.4900 0.0000 O 0 0 -0.7300 1.5400 0.0000 C 0 0 0.5700 2.3300 0.0000 C 0 0 0.5700 3.5300 0.0000 O 0 0 1.9500 1.5400 0.0000 C 0 0 3.3000 2.3300 0.0000 C 0 0 2.9002 1.1986 0.0000 O 0 0 3.3000 3.9200 0.0000 C 0 0 4.6600 4.6700 0.0000 C 0 0 4.6600 5.8700 0.0000 O 0 0 5.9800 3.9200 0.0000 C 0 0 5.9800 2.3300 0.0000 C 0 0 7.3400 1.5400 0.0000 C 0 0 7.3400 0.2200 0.0000 C 0 0 8.6523 -0.5168 0.0000 O 0 0 8.6708 -2.0175 0.0000 C 0 0 7.3797 -2.7812 0.0000 O 0 0 7.3954 -4.2812 0.0000 C 0 0 6.3626 -4.8920 0.0000 C 0 0 8.7023 -5.0175 0.0000 C 0 0 8.7149 -6.2174 0.0000 O 0 0 9.9934 -4.2539 0.0000 C 0 0 11.0388 -4.8429 0.0000 N 0 0 9.9776 -2.7540 0.0000 C 0 0 11.0105 -2.1431 0.0000 O 0 0 6.2400 -0.4100 0.0000 C 0 0 6.2400 -1.8500 0.0000 C 0 0 5.2600 -2.9000 0.0000 C 0 0 5.2600 -4.3800 0.0000 C 0 0 3.9000 -5.4000 0.0000 C 0 0 2.5400 -4.5700 0.0000 C 0 0 1.0300 -5.3200 0.0000 C 0 0 -0.2800 -4.4600 0.0000 C 0 0 -1.6400 -5.3200 0.0000 C 0 0 -2.9200 -4.4600 0.0000 C 0 0 -4.2900 -5.3200 0.0000 C 0 0 -5.4900 -4.4600 0.0000 C 0 0 -6.8500 -5.2400 0.0000 C 0 0 -8.2100 -4.4600 0.0000 C 0 0 -9.5700 -5.2100 0.0000 C 0 0 -9.5700 -6.4100 0.0000 C 0 0 -11.1600 -4.3800 0.0000 C 0 0 -12.2163 -4.9493 0.0000 O 0 0 -11.1600 -3.0200 0.0000 C 0 0 -10.0458 -2.5743 0.0000 C 0 0 4.6600 1.5400 0.0000 O 0 0 7.2551 4.7204 0.0000 C 0 0 7.2115 5.9196 0.0000 O 0 0 8.3156 4.1589 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 38 40 1 0 40 32 1 0 40 41 1 0 30 42 1 0 42 43 2 3 43 44 1 0 44 45 2 3 45 46 1 0 46 47 2 3 47 48 1 0 48 49 2 3 49 50 1 0 50 51 2 3 51 52 1 0 52 53 2 3 53 54 1 0 54 55 2 3 55 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 2 1 0 60 61 1 0 28 62 1 0 62 22 1 0 27 63 1 0 63 64 2 0 63 65 1 0 M END > CC1OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)CC2(O)CC(O)C(C(CC(OC3OC(C)C(O)C(N)C3O)C=CC=CC=CC=CC=CC=CC=CC(C)C(O)C1C)O2)C(=O)O > 1397-89-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 924.07902 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc(Sc2ccccc2)cc1 > 952-97-6 > CCRIS > 1 > . > JUNEJA,TR, KAUR,B AND GUPTA,RL, MUTAGENICITY OF 4-NITRODIPHENYLTHIOETHER- DERIVED PRODUCTS AND THEIR POTENTIAL METABOLITES, MUTAT. RES.263(1):13-19, 1991 > 0 > 1 > 0 > 0 > 233.28624 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1c(N)cc(cc1N(=O)O)N(=O)O > 35572-78-2 > CCRIS > 1 > . > GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001 > 0 > 0 > 0 > 0 > 201.17994 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 M END > ClCC(Cl)C(=C)Cl > 2431-50-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 159.4415 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 M END > CCOC(=O)N(CC)N=O > 614-95-9 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 146.1445 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 C 0 0 -2.3272 -3.6028 0.0000 O 0 0 -0.2489 -3.5938 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 2 1 0 M END > Cc1cc(C(=O)O)c2ncccc2c1 > 55706-57-5 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 187.19465 > CV3 $$$$ SciTegic02060916132D 36 35 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 O 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 C 0 0 40.2997 0.7500 0.0000 C 0 0 41.5997 0.0000 0.0000 C 0 0 42.8997 0.7500 0.0000 C 0 0 43.9391 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 M END > CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCC > 2598-99-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 508.90251 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 M END > OCCN(CCO)CCO > 102-71-6 > VITIC > 0 > MEDARSEN;SALICYLTR;TROLAMINE;TROLAMIHI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 149.1882 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 -0.2774 -5.8525 0.0000 C 0 0 -1.3134 -5.2469 0.0000 C 0 0 -2.6164 -5.9899 0.0000 C 0 0 -3.9114 -5.2329 0.0000 C 0 0 -3.9034 -3.7330 0.0000 C 0 0 -4.9394 -3.1274 0.0000 O 0 0 -2.6003 -2.9900 0.0000 C 0 0 -1.3053 -3.7469 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 1.2947 -3.7547 0.0000 P 0 0 2.3353 -3.1572 0.0000 O 0 0 1.2916 -5.2556 0.0000 O 0 0 2.5893 -6.0095 0.0000 C 0 0 3.8889 -5.2603 0.0000 C 0 0 5.1875 -6.0112 0.0000 C 0 0 5.1865 -7.5112 0.0000 C 0 0 6.2253 -8.1119 0.0000 O 0 0 3.8870 -8.2603 0.0000 C 0 0 2.5884 -7.5095 0.0000 C 0 0 1.5488 -8.1088 0.0000 C 0 0 1.3004 -2.2248 0.0000 O 0 0 2.6026 -1.4785 0.0000 C 0 0 2.6105 0.0215 0.0000 C 0 0 1.7471 0.5260 0.0000 C 0 0 3.9134 0.7647 0.0000 C 0 0 5.2085 0.0080 0.0000 C 0 0 5.2007 -1.4920 0.0000 C 0 0 3.8978 -2.2352 0.0000 C 0 0 3.8916 -3.4352 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 10 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 22 1 0 28 29 1 0 M END > Cc1ccc(O)cc1OP(=O)(Oc2ccc(O)cc2C)Oc3c(C)cccc3O > 1330-78-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 416.361 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > NC(=O)CBr > 79-15-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 137.96326 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 1 0 17 18 2 0 18 6 1 0 M END > CC(=O)N(O)c1ccc(Sc2ccccc2)cc1 > 130040-14-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 259.32352 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.9414 -0.8890 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 0.2457 -2.1212 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.3548 0.7651 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 2 1 0 10 11 2 0 M END > CC1(C)N(Cl)C(=O)N(Cl)C1=O > 118-52-5 > VITIC > 0 > DAKTIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 197.01934 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 6.1003 -4.6309 0.0000 O 0 0 5.0501 -5.2115 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 2.3840 -5.0218 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 11 1 0 M END > OCC1CCC(O1)n2cnc3c(O)ncnc23 > 69655-05-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 236.22727 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.1374 0.1349 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 7 16 1 0 16 17 2 0 17 4 1 0 M END > OC(=O)c1ccc(C=CC(=O)CCC#N)cc1 > 142382-11-4 > CCRIS > 0 > . > TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992 > 0 > 0 > 0 > 0 > 229.23134 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 1.8698 -2.3902 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Cc1cc2ccccc2c3ccc4C(=O)CCc4c13 > 30835-65-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 246.30316 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > ClC(=O)c1cccc(Cl)c1 > 618-46-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 175.01206 > CV4 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -3.6307 0.6000 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 O 0 0 0.0000 -1.4965 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.2957 0.7482 0.0000 N 0 0 -1.2957 2.2447 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 -0.0031 4.5117 0.0000 C 0 0 -1.0432 5.1102 0.0000 O 0 0 1.0351 5.1135 0.0000 O 0 0 1.2957 2.2447 0.0000 C 0 0 2.3381 2.8392 0.0000 O 0 0 1.2957 0.7482 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 3.6338 -2.0910 0.0000 F 0 0 1.2957 -2.2629 0.0000 C 0 0 1.2959 -3.7635 0.0000 C 0 0 2.3364 -4.3613 0.0000 N 0 0 -0.0890 -3.6985 0.0000 C 0 0 0.6624 -4.9967 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 15 6 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 5 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 20 1 0 M END > CC1COc2c3N1C=C(C(=O)O)C(=O)c3cc(F)c2C4(N)CC4 > 127045-41-4 > CCRIS > 0 > . > NAKAMURA,S, HAYASHI,T, NOJIMA,Y, NISHIDA,N, KAWAMURA,Y AND KODAMA,T,CYTOTOXICITY AND MUTAGENICITY STUDIES OF T-3761, JPN. J. ANTIBIOT. 48(6):868-877, 1995 > 0 > 1 > 0 > 1 > 318.2997 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > CC(C)OC(=O)C(=C)C > 4655-34-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.16897 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > OC(=O)c1ccc(O)cc1O > 89-86-1 > VITIC > 0 > RESORCYLB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 154.12014 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Nc1ccc(F)cc1 > 371-40-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 111.11694 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CCOCCOC(=O)C > 111-15-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 132.15767 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9316 -4.3586 0.0000 C 0 0 3.8916 -4.9570 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC(C)(Br)C(=O)Nc1ccccc1 > 2322-45-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 242.11238 > CV2 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 N 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > Nn1c2ccccc2c3cnccc13 > 79642-25-4 > CCRIS > 1 > . > LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986 > 0 > 1 > 0 > 1 > 183.20926 > CV5 $$$$ SciTegic02060916132D 8 9 0 0 0 0 999 V2000 -3.0900 0.8700 0.0000 C 0 0 -1.5100 0.4400 0.0000 C 0 0 -1.0800 -1.0700 0.0000 C 0 0 -2.2400 -2.2200 0.0000 C 0 0 -3.7900 -1.8100 0.0000 C 0 0 -4.2300 -0.2500 0.0000 O 0 0 0.0000 -2.2500 0.0000 C 0 0 0.4100 -0.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 3 1 0 M END > C1CC2(CCO1)CO2 > 185-72-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 114.14239 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 6.1467 -1.8743 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > Nc1nc(cs1)c2ccccc2 > 52253-69-7 > VITIC > 1 > PHENTHIAZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 176.23822 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > CC(Br)C(Br)CCl > 111712-50-6 > CCRIS > 1 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 1 > 0 > 1 > 250.35938 > CV1 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0969 0.4636 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 M END > CC(C)NCC(O)COc1ccccc1OCC=C > 6452-71-7 > CCRIS > 0 > OXPRENOLO;OXPRENHCL > OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983 > 0 > 0 > 0 > 0 > 265.34802 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -7.5474 3.6002 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 8 1 0 18 19 2 0 M END > Oc1ccc(cc1)C2=COc3cc(O)ccc3C2=O > 486-66-8 > EPA1 > 0 > DAIDZEIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 254.2375 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > ClC(Cl)C(Cl)Cl > 79-34-5 > VITIC > 0 > TECLETHAN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 167.84928 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 M END > CCCOc1ccc(N)cc1N > 37878-54-9 > CCRIS > 1 > . > SHAHIN,MM, CHOPY,C AND LEQUESNE,N, COMPARISONS OF MUTATION INDUCTIONBY SIX MONOCYCLIC AROMATIC AMINES IN SALMONELLA TYPHIMURIUM TESTER STRAINS TA97,TA1537, AND TA1538, ENVIRON. MUTAGEN. 7(4):535-546, 1985 > 1 > 1 > 0 > 1 > TRAIN > 166.22026 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1ccccc1N(=O)O > 88-72-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 139.15186 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Nc1ccc(Cl)cc1 > 106-47-8 > VITIC > 1 > CLANILINP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 127.57154 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4978 0.0000 C 0 0 -3.8991 0.7455 0.0000 N 0 0 -3.8934 -0.7554 0.0000 C 0 0 -2.5913 -1.5017 0.0000 C 0 0 -2.5857 -3.0025 0.0000 N 0 0 -1.5446 -3.5993 0.0000 C 0 0 -3.6229 -3.6061 0.0000 C 0 0 -5.2003 1.4933 0.0000 C 0 0 -5.2076 2.9933 0.0000 C 0 0 -6.5102 3.7370 0.0000 C 0 0 -7.8056 2.9808 0.0000 C 0 0 -7.7984 1.4808 0.0000 C 0 0 -6.4958 0.7371 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 6 20 1 0 20 21 2 0 21 3 1 0 M END > COc1ccc(CN(CCN(C)C)c2ccccn2)cc1 > 91-84-9 > VITIC > 0 > MEPYRACEF;MEPYRAMIN;PYRABROM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 285.38401 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 1.4975 -3.0485 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -3.7316 2.3699 0.0000 O 0 0 -5.0306 0.3744 0.0000 C 0 0 -6.0764 0.9629 0.0000 O 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 2 3 18 19 1 0 19 12 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cc1cc2ccccc2c3cc4C(O)C(O)C=Cc4cc13 > 98601-01-5 > CCRIS > 1 > . > MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985 > 0 > 1 > 0 > 1 > 276.32914 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > CC(=O)NO > 546-88-3 > EPA1 > 1 > ACETOHYDR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 75.0666 > CV2 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 12.7394 -1.3297 0.0000 C 0 0 11.6990 -0.7319 0.0000 S 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 7.7998 -2.9895 0.0000 C 0 0 6.7608 -3.5898 0.0000 O 0 0 8.8391 -3.5895 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 M END > CSCCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O > 5447-11-0 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984 > 0 > 0 > 0 > 0 > 386.67855 > CV4 $$$$ SciTegic02060916132D 18 22 0 0 0 0 999 V2000 4.0400 -0.9100 0.0000 C 0 0 2.8800 -2.2900 0.0000 C 0 0 1.6100 -1.7000 0.0000 C 0 0 0.2600 -2.4400 0.0000 C 0 0 -1.0700 -1.6800 0.0000 C 0 0 -2.4100 -2.4400 0.0000 C 0 0 -3.7400 -1.6800 0.0000 C 0 0 -3.7400 -0.1600 0.0000 C 0 0 -2.4100 0.5900 0.0000 C 0 0 -2.4100 2.1100 0.0000 C 0 0 -1.0700 2.8700 0.0000 C 0 0 0.2600 2.1100 0.0000 C 0 0 1.4700 2.7600 0.0000 C 0 0 2.7700 2.0600 0.0000 C 0 0 2.7700 0.5600 0.0000 C 0 0 1.5900 -0.1700 0.0000 C 0 0 0.2600 0.5900 0.0000 C 0 0 -1.0700 -0.1600 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 1 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 12 1 0 17 18 2 0 18 5 1 0 18 9 1 0 M END > C1=Cc2cc3cccc4ccc5ccc1c2c5c34 > 27208-37-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 226.272 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.7765 3.6824 0.0000 C 0 0 0.7316 3.0922 0.0000 O 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 5.6440 -1.2674 0.0000 O 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 10 1 0 M END > COc1c2ccoc2nc3cc(O)ccc13 > 20643-71-4 > CCRIS > 0 > CONFUSAME > KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999 > 0 > 1 > 0 > 0 > 215.20476 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 Cl 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 10 1 0 7 17 1 0 17 18 2 0 18 4 1 0 M END > ON(=O)c1ccc(C=Cc2cccc(Cl)c2)cc1 > 7297-53-2 > CCRIS > 1 > . > HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994 > 0 > 1 > 0 > 0 > 261.70358 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > CSCCl > 2373-51-5 > CCRIS > 1 > . > VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985 > 0 > 1 > 0 > 1 > 96.5791 > CV4 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1.2995 -2.9981 0.0000 C 0 0 0.2613 -3.5999 0.0000 O 0 0 2.6003 -3.7467 0.0000 O 0 0 2.6034 -5.2475 0.0000 C 0 0 3.9042 -5.9961 0.0000 C 0 0 3.9073 -7.4969 0.0000 N 0 0 5.2064 -8.2470 0.0000 C 0 0 5.2064 -9.7470 0.0000 C 0 0 3.9074 -10.4970 0.0000 C 0 0 2.6083 -9.7470 0.0000 C 0 0 2.6083 -8.2470 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 2 0 6 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 3 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > CC1=C(Oc2c(cccc2C1=O)C(=O)OCCN3CCCCC3)c4ccccc4 > 3717-88-2 > EPA1 > 0 > FLAVOXATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 391.45959 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 S 0 0 -6.2387 0.8917 0.0000 O 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.2405 2.0915 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 5 12 1 0 12 13 2 0 13 2 1 0 13 14 1 0 M END > Nc1ccc(NOS(=O)(=O)O)cc1Cl > 61702-44-1 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 238.64878 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Cc1ccc(NO)cc1C > 43192-07-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 137.17903 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -2.1368 -3.4973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 6 1 0 15 16 2 0 16 2 1 0 M END > Cc1cc(C)c2ccc3ccccc3c2c1 > 16664-45-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 206.28236 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.4057 -5.9280 0.0000 O 0 0 1.8954 -4.8324 0.0000 N 0 0 1.0157 -3.6164 0.0000 C 0 0 -0.1779 -3.7398 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 6 1 0 8 11 1 0 11 12 2 0 M END > ONC(=O)Cc1cn(cn1)N=O > 149573-80-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 170.12614 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 3.9000 -0.4500 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 2.6000 2.7000 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 5.2000 1.5000 0.0000 C 0 0 6.2394 2.0997 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 3 0 2 7 1 0 7 8 3 0 M END > NC(=C(N)C#N)C#N > 1187-42-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 108.10136 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 0.2606 0.1503 0.0000 O 0 0 0.2609 1.3502 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 S 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 11.4391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 M END > CS(=O)(=O)OCC(O)C(O)COS(=O)(=O)C > 299-75-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 278.30056 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 6 1 0 M END > OC(=O)C=Cc1c[nH]cn1 > 104-98-3 > CCRIS > 0 > UROCANATE > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y91 > 0 > 0 > 0 > 0 > 138.12404 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 9 1 0 16 17 2 0 M END > OCC1OC(CC1O)N2C=C(Br)C(=O)NC2=O > 59-14-3 > CCRIS > 0 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 307.09803 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1cc(c(N)cc1F)N(=O)O > 134514-27-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 173.14502 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -5.3200 0.7861 0.0000 C 0 0 -6.6102 1.5527 0.0000 C 0 0 -7.1373 2.9349 0.0000 C 0 0 -8.6180 3.1745 0.0000 C 0 0 -9.5659 2.0119 0.0000 C 0 0 -9.0330 0.6098 0.0000 C 0 0 -7.5522 0.3702 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CC(=O)Nc1ccc(cc1)C(=O)C2OC2c3ccccc3 > 82389-38-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 281.3059 > CV5 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 9 10 1 0 10 1 1 0 M END > C1CCC2CCCCC2C1 > NOCAS_M349 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 138.24992 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.2586 0.1953 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 6 19 2 0 19 2 1 0 M END > Cc1ccc2c(ccc3c4ccccc4ccc23)c1 > 3351-32-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31445 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.1182 4.3614 0.0000 O 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 5.0528 7.2117 0.0000 C 0 0 5.5178 8.6377 0.0000 C 0 0 6.9854 8.9480 0.0000 C 0 0 7.3575 10.0889 0.0000 Cl 0 0 7.9879 7.8322 0.0000 C 0 0 7.5228 6.4061 0.0000 C 0 0 8.3248 5.5135 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 2 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 18 31 1 0 31 32 2 0 31 33 1 0 M END > Cc1c(C=NOCc2ccc(Cl)cc2Cl)c3cc(ccc3n1Cc4ccc(Cl)cc4)N(=O)O > 150446-01-8 > CCRIS > 0 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 504.7929 > CV2 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 10.4153 1.8456 0.0000 C 0 0 9.2190 1.7514 0.0000 C 0 0 8.5721 0.3971 0.0000 N 0 0 9.4244 -0.8382 0.0000 C 0 0 10.9205 -0.7187 0.0000 C 0 0 11.7728 -1.9540 0.0000 C 0 0 12.4543 -2.9418 0.0000 N 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.2991 -2.5581 0.0000 N 0 0 5.1534 -3.7921 0.0000 C 0 0 4.6412 -4.8773 0.0000 O 0 0 6.3493 -3.6934 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 6.8614 2.8691 0.0000 O 0 0 6.1771 3.8549 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Br 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Cl 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 10 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 1 0 15 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 29 1 0 28 30 1 0 30 22 1 0 30 31 2 0 31 20 1 0 M END > CCN(CCC#N)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2 > 215245-16-2 > CCRIS > 1 > . > OHE,T, SHAUGHNESSY,DT, LANDI,S, TERAO,Y, SAWANISHI,H, NUKAYA,H,WAKABAYASHI,K AND DEMARINI,DM, MUTATION SPECTRA IN SALMONELLA TA98, TA100, ANDTA104 OF TWO PHENYLBENZOTRIAZOLE MUTAGENS (PBTA-1 AND PBTA- 2) DETECTED IN THENISHITAKASE RIVER IN KYOTO, JAPAN, MUTAT. RES. 429(2):189-198, 1999 > 0 > 0 > 1 > 0 > 506.78344 > TRAIN $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 8 1 0 15 16 1 0 M END > COP(=O)(OC)Oc1c(Cl)cc(C)cc1Cl > 97483-08-4 > CCRIS > 0 > . > ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995 > 0 > 0 > 0 > 0 > 285.061 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Nc1cc(Cl)cc(Cl)c1O > 527-62-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 178.016 > CV3 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.2586 0.1953 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.2207 2.3319 0.0000 O 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -4.5563 2.3639 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 9 1 0 19 13 1 0 6 20 1 0 20 2 1 0 20 21 1 0 M END > OC1C=Cc2c(ccc3c2ccc4ccc(O)cc34)C1O > 96383-86-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 278.30196 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 3 15 1 0 15 16 2 0 15 17 1 0 M END > Cc1c(cc(c(N)c1N(=O)O)N(=O)O)N(=O)O > 22603-58-3 > CCRIS > 1 > . > WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984 > 0 > 0 > 0 > 0 > 248.19338 > CV2 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3233 0.1247 0.0000 O 0 0 -1.2626 2.2300 0.0000 C 0 0 0.0368 2.9810 0.0000 N 0 0 0.0371 4.4818 0.0000 C 0 0 1.3366 5.2327 0.0000 C 0 0 1.3368 6.4327 0.0000 O 0 0 2.3759 4.6329 0.0000 O 0 0 1.3382 2.2334 0.0000 N 0 0 2.3765 2.8349 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 2 0 5 15 1 0 15 16 1 0 15 17 1 0 17 2 1 0 17 18 1 0 M END > OC1CCC(O)(CN(CC(=O)O)N=O)C(O)C1O > 86334-95-4 > CCRIS > 0 > . > POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984 > 0 > 1 > 0 > 1 > 264.23254 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1nncc2cnccc12 > 162022-92-6 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 0 > 165.57976 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 6.7923 -5.9172 0.0000 C 0 0 6.3036 -4.8212 0.0000 O 0 0 4.8111 -4.6641 0.0000 C 0 0 4.1059 -5.6350 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 3.3615 1.3842 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 1 0 15 5 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 7 22 1 0 22 23 2 0 22 24 1 0 M END > COC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)N(=O)O > 52101-39-0 > CCRIS > 1 > . > SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN S ALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991 > 0 > 0 > 0 > 0 > 325.3154 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Nc1cccc2cc3ccccc3cc12 > 610-49-1 > EPA1 > 1 > AMINOANT1 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 193.24384 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > CSCC(N)C(=O)O > 1187-84-4 > CCRIS > 0 > . > VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FO RMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988 > 0 > 0 > 0 > 0 > 135.18475 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > ON(=O)c1ccc2ccc3cccc4ccc1c2c34 > 5522-43-0 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 249.26403 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(O)C(=O)C > NOCAS_M428 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 88.10512 $$$$ SciTegic02060916132D 30 35 0 0 0 0 999 V2000 8.9530 4.3289 0.0000 C 0 0 8.0519 3.5364 0.0000 C 0 0 7.3326 2.1778 0.0000 C 0 0 5.6343 2.6973 0.0000 C 0 0 4.4955 2.2577 0.0000 C 0 0 5.3746 3.5364 0.0000 O 0 0 6.7732 3.0569 0.0000 C 0 0 4.4355 0.8591 0.0000 O 0 0 3.0170 0.3996 0.0000 C 0 0 2.1179 -0.8192 0.0000 C 0 0 0.6993 -0.3397 0.0000 C 0 0 -0.5994 -1.0989 0.0000 C 0 0 -0.5994 -2.6174 0.0000 C 0 0 -1.9181 -3.3566 0.0000 C 0 0 -3.2168 -2.6174 0.0000 C 0 0 -4.4955 -3.3566 0.0000 C 0 0 -5.8141 -2.6174 0.0000 C 0 0 -6.8496 -3.2239 0.0000 O 0 0 -5.8141 -1.0989 0.0000 C 0 0 -4.4955 -0.3397 0.0000 C 0 0 -3.2168 -1.0989 0.0000 C 0 0 -3.2127 0.1011 0.0000 C 0 0 -1.9181 -0.3397 0.0000 C 0 0 -1.9181 1.1189 0.0000 C 0 0 -0.5994 1.8981 0.0000 C 0 0 0.6993 1.1189 0.0000 C 0 0 0.8277 2.3120 0.0000 C 0 0 2.1179 1.5984 0.0000 C 0 0 3.0170 2.8371 0.0000 C 0 0 2.6799 3.9888 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 15 1 0 21 22 1 0 21 23 1 0 23 12 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 11 1 0 26 27 1 0 26 28 1 0 28 9 1 0 28 29 1 0 29 5 1 0 29 30 1 0 M END > CC1CCC2(OC1)OC3CC4C5CC=C6CC(O)CCC6(C)C5CCC4(C)C3C2C > 512-04-9 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y95 > 0 > 0 > 0 > 0 > 414.62057 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > OC(=O)c1cccc(c1)C(=O)O > 121-91-5 > CCRIS > 0 > ISOPHTHAL > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 166.13084 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.8955 2.0810 0.0000 C 0 0 2.8908 1.4370 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 C 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 16 10 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > CC(C)C1C(C)C(C)(C)c2cc(C)c(cc12)C(=O)C > 68140-48-7 > CCRIS > 0 > . > MERSCH-SUNDERMANNO,V, KEVEKORDESO,S AND JENTERO,C, LACK OFMUTAGENICITY OF POLYCYCLIC MUSK FRAGRANCES IN SALMONELLA TYPHIMURIUM, TOXICOL.IN VITRO 12(4):389-393, 1998 > 0 > 0 > 0 > 0 > 258.39844 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 2.5765 -7.5048 0.0000 N 0 0 1.2731 -8.2489 0.0000 C 0 0 1.2626 -9.7489 0.0000 C 0 0 -0.0416 -10.4899 0.0000 C 0 0 -1.3354 -9.7309 0.0000 C 0 0 -1.3250 -8.2309 0.0000 C 0 0 -0.0209 -7.4899 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 20 8 1 0 M END > N(c1ccccc1)c2ccc(Nc3ccccc3)cc2 > 74-31-7 > VITIC > 1 > DPPD > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 260.33304 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 0.2431 -3.5804 0.0000 C 0 0 1.2857 -2.9865 0.0000 O 0 0 1.2953 -1.4862 0.0000 C 0 0 2.6043 -0.7090 0.0000 C 0 0 4.0359 -1.2135 0.0000 C 0 0 4.9222 0.0000 0.0000 C 0 0 4.0359 1.2135 0.0000 O 0 0 2.6043 0.7226 0.0000 C 0 0 1.2953 1.4998 0.0000 N 0 0 0.0000 0.7226 0.0000 C 0 0 -1.2953 1.4998 0.0000 C 0 0 -2.6043 0.7226 0.0000 C 0 0 -4.0359 1.2135 0.0000 O 0 0 -4.9222 0.0000 0.0000 C 0 0 -4.0359 -1.2135 0.0000 O 0 0 -2.6043 -0.7090 0.0000 C 0 0 -1.2953 -1.4862 0.0000 C 0 0 0.0000 -0.7090 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 12 2 0 16 17 1 0 17 18 2 0 18 3 1 0 18 10 1 0 M END > COc1c2ccoc2nc3cc4OCOc4cc13 > 524-89-0 > EPA1 > 1 > MACULINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 243.21486 > CV5 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 1.3467 2.4620 0.0000 C 0 0 -1.1153 2.4620 0.0000 C 0 0 -1.1153 0.9890 0.0000 C 0 0 -2.3568 0.2736 0.0000 C 0 0 -3.6404 0.9890 0.0000 C 0 0 -4.9030 0.2736 0.0000 C 0 0 -4.9030 -1.1574 0.0000 C 0 0 -3.6404 -1.8939 0.0000 C 0 0 -2.3568 -1.1574 0.0000 C 0 0 -1.1153 -1.8939 0.0000 C 0 0 0.1263 -1.1574 0.0000 C 0 0 1.3467 -1.8939 0.0000 C 0 0 2.6093 -1.1574 0.0000 C 0 0 2.6093 0.2736 0.0000 C 0 0 1.3467 0.9890 0.0000 C 0 0 0.1263 0.2736 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 1 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > C1=Cc2c3ccccc3cc4cccc1c24 > 202-03-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 202.2506 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 7 1 0 13 14 2 0 10 15 1 0 M END > CCCCC(=O)N1N=CC(=C(Cl)C1=O)Cl > 155164-65-1 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 1 > 249.0939 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 O 0 0 1.8954 -4.8324 0.0000 N 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > ON(=O)C=Cc1oc(cc1)N(=O)O > 830-07-9 > CCRIS > 1 > NITROFURY > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 188.13812 > CV4 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 5.9614 5.8100 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M END > CCCCC(=O)N=C1SN(C(=O)CCCC)c2ccc(cc12)N(=O)O > 106532-66-5 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 365.44722 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 M END > COc1cc(N)c(C)cc1N > 5307-00-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 152.19368 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 N 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 -2.6408 0.8580 0.0000 C 0 0 -3.7580 -0.1251 0.0000 O 0 0 -5.0368 0.6589 0.0000 C 0 0 -6.4199 0.0830 0.0000 C 0 0 -6.5751 -1.1069 0.0000 O 0 0 -4.6863 2.1174 0.0000 C 0 0 -5.4654 3.0300 0.0000 O 0 0 -3.1909 2.2347 0.0000 C 0 0 -2.5573 3.2538 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 4 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 9 1 0 16 17 1 0 M END > NC(=O)c1ncn(n1)C2OC(CO)C(O)C2O > 36791-04-5 > VITIC > 0 > RIBAVIRIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 244.20468 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 M END > CC(=O)Nc1cccc(C)c1 > 537-92-8 > VITIC > 0 > ACETOTOLM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 149.18974 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > COc1nncc2cnccc12 > 162022-90-4 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 0 > 161.16068 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 5 1 0 M END > Cn1cnc2c(N)ncnc12 > 700-00-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 149.15328 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -3.9141 2.6966 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 7 1 0 14 15 2 0 15 4 1 0 15 16 1 0 M END > CN(C)c1ccc2nc(C)c(C)nc2c1C > 161697-04-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 215.29418 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 4.2658 2.6118 0.0000 O 0 0 3.0909 2.8560 0.0000 N 0 0 2.7153 3.9957 0.0000 O 0 0 2.0921 1.7360 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 S 0 0 0.0890 -0.4674 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 4.5403 -1.4244 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 6 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 4 1 0 20 15 1 0 M END > ON(=O)c1cc2c3ccccc3sc2c4ccccc14 > 76113-31-0 > CCRIS > 1 > . > KING,LC KOHAN,MJ BROOKS,L NELSON,GB ROSS,JA ALLISON,J ADAMS,L DESAI,DAMIN,S PADGETT,W LAMBERT,GR RICHARD,AM AND NESNOW,S, AN EVALUATION OF THEMUTAGENICITY, METABOLISM, AND DNA ADDUCT FORMATION OF5-NIT ROBENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 14(6):661-671,2001 > 0 > 1 > 0 > 0 > 281.32903 > CV4 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 -2.3382 -5.8500 0.0000 O 0 0 0.0000 -6.0000 0.0000 C 0 0 0.0000 -7.2000 0.0000 O 0 0 1.2991 -5.2500 0.0000 C 0 0 2.5927 -4.5000 0.0000 O 0 0 1.2991 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 20 1 0 22 23 1 0 23 15 1 0 23 24 2 0 24 4 1 0 24 12 1 0 M END > CCCc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13 > 119613-69-3 > CCRIS > 0 > . > AMIN,S, HUIE,K, BALANIKAS,G AND HECHT,SS, SYNTHESIS AND MUTAGENICITYOF 5-ALKYL-SUBSTITUTED CHRYSENE-1,2-DIOL-3,4-EPOXIDES,CARCINOGENESIS 9(12):2305-2308, 1988 > 0 > 1 > 0 > 1 > 320.38169 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > OCCc1ccccc1N(=O)O > 15121-84-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 169.17784 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 N 0 0 -7.8525 1.3572 0.0000 C 0 0 -8.8524 0.2390 0.0000 C 0 0 -8.0978 -1.0574 0.0000 C 0 0 -6.6317 -0.7404 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > Cc1ccc(cc1)C(=CCN2CCCC2)c3ccccn3 > 6138-79-0 > VITIC > 0 > TRIPROLID;TRIPROHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 278.39138 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.3299 -5.2503 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 7 2 0 16 10 1 0 M END > CC(C)C(=O)Nc1snc2cc(Cl)ccc12 > 98447-35-9 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 254.73584 > CV4 $$$$ SciTegic02060916132D 4 4 0 0 0 0 999 V2000 -1.7892 -1.0330 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 M END > CC1CN1 > NOCAS_M118 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 57.09438 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Oc1ccnc2ccccc12 > 611-36-9 > EPA1 > 0 > DR9807027;DR9501399 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 145.15798 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -5.9522 -0.2949 0.0000 O 0 0 -5.3504 -1.3331 0.0000 N 0 0 -5.9490 -2.3732 0.0000 O 0 0 -3.8500 -1.3300 0.0000 C 0 0 -3.0800 -2.6600 0.0000 C 0 0 -1.5300 -2.6600 0.0000 C 0 0 -0.7600 -1.3300 0.0000 C 0 0 -1.5300 0.0000 0.0000 C 0 0 -3.0800 0.0000 0.0000 C 0 0 -3.8500 1.3300 0.0000 C 0 0 -3.0800 2.6600 0.0000 C 0 0 -1.5300 2.6600 0.0000 C 0 0 -0.7600 1.3300 0.0000 C 0 0 0.7600 1.3300 0.0000 C 0 0 1.5300 2.6600 0.0000 C 0 0 3.0800 2.6600 0.0000 C 0 0 3.8500 1.3300 0.0000 C 0 0 3.0800 0.0000 0.0000 C 0 0 3.8500 -1.3300 0.0000 C 0 0 3.0800 -2.6600 0.0000 C 0 0 1.5300 -2.6600 0.0000 C 0 0 0.7600 -1.3300 0.0000 C 0 0 1.5300 0.0000 0.0000 C 0 0 0.7802 -3.9597 0.0000 N 0 0 1.3799 -4.9991 0.0000 O 0 0 -0.4198 -3.9596 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 7 1 0 22 23 2 0 23 14 1 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2c3c1cccc3c4cccc5ccc(c2c45)N(=O)O > 92072-10-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 346.33616 > CV2 $$$$ SciTegic02060916132D 29 28 0 0 0 0 999 V2000 15.5999 -1.2000 0.0000 N 0 0 15.5999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 9.0968 2.2508 0.0000 C 0 0 10.1350 2.8526 0.0000 O 0 0 7.7960 2.9994 0.0000 N 0 0 7.7929 4.5002 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 6.4896 6.4488 0.0000 O 0 0 5.4539 4.6470 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 O 0 0 16.8999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 14 18 1 0 11 19 1 0 8 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 2 27 1 0 27 28 2 0 27 29 1 0 M END > NC(CCC(=O)NC(CSC(=C(Cl)C(=C(Cl)Cl)Cl)Cl)C(=O)NCC(=O)O)C(=O)O > 89021-88-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 531.62333 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 M END > CC(=O)Nc1ccc(cc1)S(=O)(=O)N > 121-61-9 > EPA1 > 0 > ACSULFANI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 214.2416 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Cl 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 5 2 0 15 8 1 0 M END > CC(=O)Nc1snc2c(Cl)cc(Cl)cc12 > 67019-32-3 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 261.12774 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 1.3731 2.5365 0.0000 O 0 0 2.4200 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 9 1 0 21 22 2 0 22 2 1 0 22 6 1 0 M END > Oc1cccc2ccc3[nH]c4ccc5ccccc5c4c3c12 > 110408-52-1 > CCRIS > 0 > . > SCHOENY,R AND WARSHAWSKY,D, MUTAGENICITY OF 7H-DIBENZO[C,G]CARBAZOLEAND METABOLITES IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 188(4):275-286,1987 > 0 > 1 > 0 > 0 > 283.32331 > CV4 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.2721 -6.9788 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -0.9844 6.0133 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 0.0671 8.1071 0.0000 O 0 0 -2.2702 8.2708 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -4.6251 5.4346 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.4258 -1.9400 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 2 0 13 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 9 1 0 27 12 1 0 27 28 1 0 M END > CC(C)CCCC(C)C1CCC2C(=CC=C3CC(O)CCC3=C)CCCC12C > 67-97-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 384.63765 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > CCOCCOCC > 629-14-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 118.17415 > CV4 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -0.2689 5.6254 0.0000 O 0 0 -2.6079 5.7721 0.0000 N 0 0 -2.6111 7.2729 0.0000 N 0 0 -3.9119 8.0215 0.0000 C 0 0 -3.9150 9.5223 0.0000 C 0 0 -5.1285 10.3821 0.0000 O 0 0 -4.6651 11.8087 0.0000 C 0 0 -3.1651 11.8087 0.0000 C 0 0 -2.7015 10.3821 0.0000 C 0 0 -5.5432 13.0226 0.0000 N 0 0 -5.0536 14.1181 0.0000 O 0 0 -6.7369 12.8992 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 14 2 0 16 19 1 0 19 20 2 0 19 21 1 0 6 22 2 0 22 23 1 0 23 4 2 0 M END > ON(=O)c1oc(C=CC(=O)NN=Cc2oc(cc2)N(=O)O)cc1 > 37962-27-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 324.24628 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 M END > CCCCCC(O)C=CC=O > 128946-65-6 > CCRIS > 0 > HONONENA4 > CHUNG,FL, CHEN,HJC, GUTTENPLAN,JB, NISHIKAWA,A AND HARD,GC,2,3-EPOXY-4- HYDROXYNONANAL AS A POTENTIAL TUMOR-INITIATING AGENT OF LIPIDPEROXIDATION, CARCINOGENESIS 14(10):2073-2077, 1993 > 0 > 0 > 0 > 1 > 156.22214 > CV1 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.9082 3.7448 0.0000 C 0 0 -3.9127 4.9448 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 17 18 1 0 M END > CNc1ccc(cc1N(=O)O)N(CCO)CCO > 2784-94-3 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 257.28626 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 4 1 0 M END > CCOc1ccc(NO)cc1 > 38246-95-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 153.17844 > CV2 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 14.0368 -2.4174 0.0000 C 0 0 12.9965 -3.0156 0.0000 C 0 0 11.6976 -2.2637 0.0000 N 0 0 11.6967 -0.7629 0.0000 C 0 0 10.6575 -0.1628 0.0000 C 0 0 10.3966 -3.0118 0.0000 C 0 0 9.0977 -2.2599 0.0000 C 0 0 7.7988 -1.5080 0.0000 C 0 0 6.4999 -0.7561 0.0000 C 0 0 6.5016 0.4439 0.0000 C 0 0 7.5399 -0.1575 0.0000 C 0 0 5.1988 -1.5042 0.0000 O 0 0 3.8999 -0.7523 0.0000 C 0 0 3.9016 0.4477 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5999 -0.3004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5996 -3.0013 0.0000 C 0 0 1.3010 -3.7520 0.0000 C 0 0 1.3018 -5.2520 0.0000 C 0 0 2.6012 -6.0013 0.0000 C 0 0 3.8998 -5.2506 0.0000 C 0 0 3.8990 -3.7506 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 15 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > CCN(CC)CC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2 > 129927-33-9 > CCRIS > 0 > DR9702109;DR9714343 > OTSUKA,M, KAJIWARA,Y, AJIMI,S, SHIMAZAKI,H, KIKUNO,T, OGURA,S, INAI,T,KAKIMOTO,K, TAMURA,H, WATANABE,M AND SUMI,N, MUTAGENICITY STUDIES OF(+/-)-4-DIETHYLAMINO-1,1-DIMETHYLBUT-2-YN-1-YL2-CYCLOHEXYL-2-H YDROXY-2-PHENYLACETATE MONOHYDROCHLORIDE MONOHYDRATE (NS-21), ANOVEL DRUG FOR URINARY FREQUENCY AND INCONTINENCE, J. TOXICOL. SCI.22(SUPPL.1):251-261, 1997 > 0 > 0 > 0 > 0 > 385.53959 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -0.8607 -0.2041 0.0000 C 0 0 -1.9045 0.3879 0.0000 C 0 0 -3.0160 -0.0642 0.0000 C 0 0 -1.8868 -1.3225 0.0000 C 0 0 -3.3152 -0.4761 0.0000 C 0 0 -3.3152 1.1638 0.0000 C 0 0 -1.8868 1.9750 0.0000 C 0 0 -1.8868 3.1750 0.0000 C 0 0 -0.4408 1.1638 0.0000 C 0 0 0.5952 1.7693 0.0000 O 0 0 -0.4408 -0.4761 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 4 1 0 M END > CC1(C)C2CCC1(C)C(=O)C2 > 464-49-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 152.23344 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 7.9200 -0.7816 0.0000 C 0 0 7.1654 0.5148 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.2831 -7.2497 0.0000 C 0 0 -4.0285 -5.9480 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 18 1 0 M END > O=C(OCC1CO1)C2CCCCC2C(=O)OCC3CO3 > NOCAS_M124 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 284.305 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 1.6320 3.3741 0.0000 O 0 0 0.8944 2.4276 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.7247 3.3767 0.0000 O 0 0 -1.2594 0.9674 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 2 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > O=C1C(=O)c2cccc3cccc1c23 > 82-86-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 182.17484 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 4.9174 4.0966 0.0000 C 0 0 4.9307 5.2965 0.0000 C 0 0 5.9766 5.8847 0.0000 C 0 0 3.6398 6.0620 0.0000 C 0 0 2.6076 6.6741 0.0000 O 0 0 3.6578 7.5627 0.0000 C 0 0 2.6256 8.1748 0.0000 C 0 0 4.7037 8.1509 0.0000 O 0 0 2.3316 5.3264 0.0000 C 0 0 1.2995 5.9385 0.0000 O 0 0 2.3137 3.8257 0.0000 O 0 0 1.0055 3.0900 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -0.2419 0.7054 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 13 1 0 20 16 1 0 M END > CC(C)C(O)(C(C)O)C(=O)OCC1CCN2CCCC12 > 487-99-0 > CCRIS > 0 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 1 > 0 > 0 > 285.37918 > CV5 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 4 1 0 13 14 2 0 14 1 1 0 M END > c1ccc2nc3ccccc3cc2c1 > 260-94-6 > EPA1 > 1 > ACRIDINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 179.21726 > TRAIN $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.0523 -3.3655 0.0000 O 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.6769 -2.9512 0.0000 O 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 M END > OC1C(O)c2c(ccc3ccccc23)c4ccccc14 > 56183-24-5 > CCRIS > 0 > . > GLATT,H, SEIDEL,A, BOCHNITSCHEK,W, MARQUARDT,H, MARQUARDT,H,HODGSON,RM, GROVER,PL AND OESCH,F, MUTAGENIC AND CELL-TRANSFORMING ACTIVITIES OFTRIOL-EPOXIDES AS COMPARED TO OTHER CHRYSENE METABOLITES, CA NCER RES. 46(9):4556-4565, 1986 > 0 > 1 > 0 > 0 > 262.30256 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 5.9614 5.8100 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.3028 -4.5970 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 10 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 8 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)CCCl)c2c1)C(=O)CCCl > 106532-62-1 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 378.23101 > CV1 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 -2.8836 0.9907 0.0000 N 0 0 -2.4766 -0.1381 0.0000 C 0 0 -3.4483 -1.3067 0.0000 N 0 0 -2.9369 -2.7115 0.0000 C 0 0 -1.4415 -2.9821 0.0000 N 0 0 -0.4870 -1.8198 0.0000 C 0 0 -0.9983 -0.4150 0.0000 C 0 0 0.1821 0.4997 0.0000 N 0 0 1.4098 -0.3146 0.0000 C 0 0 1.0052 -1.7617 0.0000 N 0 0 1.4740 -3.1848 0.0000 C 0 0 2.9430 -3.4918 0.0000 C 0 0 2.8958 -4.9911 0.0000 C 0 0 4.1705 -5.7817 0.0000 C 0 0 5.4925 -5.0730 0.0000 C 0 0 5.5398 -3.5737 0.0000 C 0 0 4.2651 -2.7832 0.0000 C 0 0 0.4739 -4.3037 0.0000 C 0 0 0.9427 -5.7286 0.0000 C 0 0 -0.0569 -6.8470 0.0000 C 0 0 -1.5252 -6.5406 0.0000 C 0 0 -1.9940 -5.1157 0.0000 C 0 0 -0.9945 -3.9973 0.0000 C 0 0 2.4740 -2.0658 0.0000 C 0 0 3.9424 -2.3722 0.0000 C 0 0 4.9420 -1.2538 0.0000 C 0 0 4.4732 0.1711 0.0000 C 0 0 3.0048 0.4775 0.0000 C 0 0 2.0052 -0.6409 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 11 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 11 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > Nc1ncnc2c1ncn2C(c3ccccc3)(c4ccccc4)c5ccccc5 > 21802-46-0 > CCRIS > 1 > . > GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993 > 0 > 0 > 0 > 0 > 377.44116 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 5.0406 -2.5529 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 13 8 1 0 10 14 1 0 14 15 2 0 14 16 1 0 6 17 2 0 17 2 1 0 M END > Nc1ccc2c(Cc3cc(ccc23)N(=O)O)c1 > 1214-32-0 > CCRIS > 1 > . > VANCE,WA, WANG,YY AND OKAMOTO,HS, BIFUNCTIONAL NITROFLUORENES:STRUCTURE-ACTIVITY RELATIONSHIPS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.143(4):213-218, 1985 > 0 > 1 > 0 > 0 > 228.24658 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -2.2889 4.9699 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 20 13 1 0 20 21 1 0 M END > OCNc1ncnc2c1ncn2C3OC(CO)C(O)C3O > 98897-14-4 > CCRIS > 1 > . > MCCARTNEY,M, MCCOY,EC, ROSENKRANZ,HS AND GINER-SOROLLA,A, CARCINOGENICN-HYDROXYLAMINOPURINE DERIVATIVES DO NOT ACT AS BASE ANALOG MUTAGENS INSALMONELLA TYPHIMURIUM, MUTAT. RES. 144(4):231-237, 1985 > 0 > 0 > 0 > 0 > 297.26729 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 M END > CNCC(O)c1cccc(O)c1 > 61-76-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 167.20502 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.6391 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(CSC(F)(F)C(Cl)Cl)C(=O)O > 124076-67-1 > CCRIS > 0 > . > FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2) :157-163,1994 > 0 > 0 > 0 > 1 > 254.08238 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 4 1 0 13 14 1 0 M END > ON(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > 82-68-8 > EPA2 > 0 > QUINTOZEN > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 297.35058 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 M END > COc1ccc2[nH]c(N)nc2c1 > 6232-91-3 > CCRIS > 0 > . > SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992 > 0 > 1 > 0 > 1 > 163.17655 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 8.2762 -0.2625 0.0000 O 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 7 1 0 4 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > CCC1C(=C(C)c2cc(O)ccc12)c3ccc(O)cc3 > 133830-97-4 > CCRIS > 0 > DEMEINDEA > ISHIKAWA,S, ODA,T, SATO,Y AND MOCHIZUKI,M, LACK OF MUTAGENICITY OFDIETHYLSTILBESTROL METABOLITE AND ANALOG, (+/-)-INDENESTROLS A AND B, INBACTERIAL ASSAYS, MUTAT. RES. 368(3-4):261-265, 1996 > 0 > 0 > 0 > 0 > 266.33432 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > ON(=O)c1ccc(cc1)c2ccccc2 > 92-93-3 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 1 > 0 > 0 > 201.22124 > CV1 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 O 0 0 -3.9017 -3.7496 0.0000 C 0 0 -5.1983 -2.9951 0.0000 O 0 0 -6.4999 -3.7406 0.0000 C 0 0 -7.7955 -2.9830 0.0000 C 0 0 -7.7897 -1.7830 0.0000 O 0 0 -6.5051 -5.2406 0.0000 C 0 0 -7.5464 -5.8370 0.0000 O 0 0 -5.2086 -5.9951 0.0000 C 0 0 -5.2128 -7.1951 0.0000 O 0 0 -3.9070 -5.2496 0.0000 C 0 0 -2.8699 -5.8532 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 7 1 0 16 17 1 0 5 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 21 1 0 28 29 1 0 29 30 1 0 30 18 1 0 30 31 2 0 31 3 1 0 M END > COc1cc(OC2OC(CO)C(O)C(O)C2O)c3C(=O)c4c(O)ccc(O)c4Oc3c1 > 23445-00-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 436.36619 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -0.5181 -2.7200 0.0000 C 0 0 -0.5100 -1.5200 0.0000 C 0 0 0.8200 -0.7500 0.0000 C 0 0 2.2900 -1.2100 0.0000 C 0 0 2.6637 -2.3503 0.0000 O 0 0 3.1800 0.0000 0.0000 C 0 0 3.7561 -1.0527 0.0000 C 0 0 3.7724 1.0436 0.0000 C 0 0 2.2900 1.2500 0.0000 C 0 0 0.8200 0.7900 0.0000 C 0 0 -0.5100 1.5500 0.0000 C 0 0 -0.5081 2.7500 0.0000 O 0 0 -1.8500 0.7900 0.0000 C 0 0 -2.8774 0.1699 0.0000 C 0 0 -1.8176 1.9896 0.0000 O 0 0 -1.8500 -0.7200 0.0000 C 0 0 -2.8300 -1.9100 0.0000 C 0 0 -3.3600 -0.4800 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 2 3 10 3 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 16 1 0 M END > CC1=C2C(O)C(C)(C)C=C2C(=O)C(C)(O)C13CC3 > 1146-04-9 > CCRIS > 1 > . > NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPEN ES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989 > 0 > 0 > 0 > 0 > 248.3175 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 6 9 1 0 2 10 1 0 10 11 2 0 10 12 1 0 M END > NC(CCSC(=CCl)Cl)C(=O)O > 106400-44-6 > CCRIS > 1 > . > VAMVAKAS,S, ELFARRA,AA, DEKANT,W, HENSCHLER,D AND ANDERS,MW,MUTAGENICITY OF AMINO ACID AND GLUTATHIONE S-CONJUGATES IN THE AMES TEST, MUTAT.RES. 206(1): 83-90, 1988 > 0 > 0 > 0 > 0 > 230.11216 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 M END > CCOC(=O)CN1=CSc2ccccc12 > 75584-89-3 > CCRIS > 0 > . > VLCKOVA,V, VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E, KUNIKOVA,I ANDKIJOVSKA,L, TESTING OF MUTAGENIC EFFECT OF THE GROWTH REGULATOR3-ETHOXYCARBONYLMETHYLBENZOTHIAZOLIUM BROMIDE (H-66) ON PROKARYOTIC ANDEUKA RYOTIC TEST > 0 > 1 > 0 > 0 > 223.29142 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -0.9983 -2.2606 0.0000 O 0 0 -0.4010 -1.2198 0.0000 N 0 0 1.0861 -1.2198 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 3 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON1=C2C=Cc3ccccc3C2=Cc4c1ccc5ccccc45 > 1163-05-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 297.3499 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 M END > CCOC(=O)OCC > 105-58-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 118.13109 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.0330 -4.0684 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 4 1 0 13 7 1 0 M END > NCCc1c[nH]c2ccc(O)cc12 > 153-98-0 > EPA1 > 0 > SEROTONIN;SEROCRESU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 176.21508 > CV3 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -2.5769 1.7563 0.0000 C 0 0 -3.7271 2.0986 0.0000 N 0 0 -2.7365 3.5760 0.0000 C 0 0 -1.3935 2.9212 0.0000 C 0 0 -1.0913 1.5110 0.0000 C 0 0 -1.9978 0.3693 0.0000 C 0 0 -3.4585 0.3693 0.0000 C 0 0 -4.4154 1.5110 0.0000 C 0 0 -5.4059 2.4008 0.0000 O 0 0 -4.0796 2.9212 0.0000 C 0 0 0.3789 1.2178 0.0000 O 0 0 0.8613 -0.2034 0.0000 C 0 0 0.0698 -1.1054 0.0000 O 0 0 2.3331 -0.4972 0.0000 C 0 0 3.3207 0.6329 0.0000 C 0 0 2.9337 1.7688 0.0000 O 0 0 2.8155 -1.9184 0.0000 C 0 0 4.2861 -2.2141 0.0000 C 0 0 4.7653 -3.6355 0.0000 C 0 0 3.7740 -4.7612 0.0000 C 0 0 2.3034 -4.4656 0.0000 C 0 0 1.8242 -3.0442 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 3 1 0 10 8 1 0 5 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CN1C2CC(CC1C3OC23)OC(=O)C(CO)c4ccccc4 > 6533-68-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 303.35294 $$$$ SciTegic02060916132D 44 47 0 0 0 0 999 V2000 4.1576 8.0835 0.0000 C 0 0 5.1962 7.4825 0.0000 C 0 0 4.1563 6.8837 0.0000 C 0 0 5.1947 6.2825 0.0000 C 0 0 6.4972 8.2309 0.0000 S 0 0 7.5371 8.8298 0.0000 O 0 0 6.4984 9.2309 0.0000 O 0 0 7.7962 7.4793 0.0000 C 0 0 9.0972 8.2276 0.0000 C 0 0 9.0960 9.7284 0.0000 C 0 0 7.7961 10.4787 0.0000 C 0 0 6.4956 9.7311 0.0000 C 0 0 5.1980 10.4836 0.0000 C 0 0 5.2009 11.9836 0.0000 C 0 0 6.5013 12.7311 0.0000 C 0 0 7.7989 11.9787 0.0000 C 0 0 10.3970 7.4774 0.0000 C 0 0 11.2628 7.9778 0.0000 O 0 0 10.3982 5.9766 0.0000 N 0 0 11.6981 5.2264 0.0000 C 0 0 12.9960 5.9801 0.0000 C 0 0 12.9931 7.4809 0.0000 C 0 0 14.2032 8.3455 0.0000 C 0 0 13.7340 9.7703 0.0000 N 0 0 12.2340 9.7644 0.0000 C 0 0 11.7762 8.3359 0.0000 N 0 0 11.6993 3.7256 0.0000 C 0 0 10.8335 3.2252 0.0000 O 0 0 12.9992 2.9754 0.0000 N 0 0 13.0004 1.4745 0.0000 C 0 0 11.6994 0.7262 0.0000 C 0 0 10.4004 1.4778 0.0000 C 0 0 10.3986 2.9779 0.0000 C 0 0 9.0988 3.7264 0.0000 C 0 0 7.8006 2.9750 0.0000 C 0 0 7.8022 1.4750 0.0000 C 0 0 9.1021 0.7264 0.0000 C 0 0 14.3002 0.7243 0.0000 C 0 0 15.3392 1.3248 0.0000 O 0 0 14.3014 -0.7765 0.0000 C 0 0 13.2625 -1.3770 0.0000 O 0 0 15.6013 -1.5267 0.0000 C 0 0 16.2750 -2.7785 0.0000 C 0 0 17.0220 -1.4777 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 22 1 0 20 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 32 1 0 30 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 42 1 0 M END > CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc2c[nH]cn2)C(=O)NC(CC3CCCCC3)C(O)C(O)C4CC4 > 126222-34-2 > CCRIS > 0 > . > ALBERTINI,S AND GOCKE,E, RENIN INHIBITORS AS AN EXAMPLE OF PRESUMPTIVEIRRELEVANT POSITIVE FINDINGS IN THE SALMONELLA/MAMMALIAN MICROSOME ASSAY (AMESTEST), MUTAT. RES. 298(4):237-246, 1993 > 0 > 0 > 0 > 0 > 630.8383 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.5017 -1.8692 0.0000 O 0 0 3.1497 -0.7220 0.0000 N 0 0 1.6852 -0.3846 0.0000 N 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 N 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 -3.1497 -0.7220 0.0000 N 0 0 -3.5017 -1.8692 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 3 1 0 7 10 1 0 10 11 2 0 M END > O=NN1CCCN(CC1)N=O > 55557-00-1 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 158.1585 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.9267 2.6850 0.0000 O 0 0 4.0002 2.1487 0.0000 N 0 0 5.0012 2.8105 0.0000 O 0 0 4.0900 0.6500 0.0000 C 0 0 5.4100 0.0000 0.0000 C 0 0 5.3800 -1.6100 0.0000 C 0 0 4.1300 -2.3100 0.0000 C 0 0 2.8700 -1.5700 0.0000 C 0 0 0.3100 -1.5700 0.0000 C 0 0 -0.9400 -2.3100 0.0000 C 0 0 -2.2000 -1.6100 0.0000 C 0 0 -3.5000 -2.3100 0.0000 C 0 0 -4.7600 -1.6500 0.0000 C 0 0 -4.7600 -0.1400 0.0000 C 0 0 -3.5500 0.5600 0.0000 C 0 0 -3.5500 2.0400 0.0000 C 0 0 -2.2400 2.7900 0.0000 C 0 0 -0.9900 2.0400 0.0000 C 0 0 0.2700 2.7900 0.0000 C 0 0 1.5200 2.0800 0.0000 C 0 0 1.5200 0.6100 0.0000 C 0 0 2.8700 -0.1400 0.0000 C 0 0 0.3100 -0.1000 0.0000 C 0 0 -0.9900 0.6100 0.0000 C 0 0 -2.2400 -0.1400 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 4 1 0 22 8 2 0 21 23 2 0 23 9 1 0 23 24 1 0 24 18 1 0 24 25 2 0 25 11 1 0 25 15 1 0 M END > ON(=O)c1cccc2c3cc4cccc5ccc6ccc(c12)c3c6c45 > 95050-14-9 > CCRIS > 1 > . > MINABE,M AND SHIBUYA,N, NITRATION OF INDENO[1,2,3-CD]PYRENE ANDMUTAGENIC ACTIVITIES OF RELATED COMPOUNDS, CHEM. RES. TOXICOL. 2(6):357-358,1989 > 0 > 1 > 0 > 0 > 323.34411 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > CN(C)c1ccc(C=Cc2ccc(cc2)N(=O)O)cc1 > 4584-57-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 270.32632 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.9511 -0.8815 0.0000 N 0 0 -4.9530 -1.9978 0.0000 N 0 0 -4.2010 -3.2957 0.0000 N 0 0 -2.7343 -2.9815 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 1 0 M END > OC(=O)C(=O)Nc1cccc(c1)c2nnn[nH]2 > 114607-46-4 > EPA1 > 0 > WP-871 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 233.18357 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 4.9350 0.3883 0.0000 O 0 0 4.2400 -0.5900 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.0000 -3.2600 0.0000 C 0 0 2.4500 -3.1200 0.0000 C 0 0 1.8000 -1.7200 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 -0.3500 -0.1800 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -4.8600 -2.8000 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -2.5400 1.3200 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -0.1300 2.4500 0.0000 C 0 0 0.5700 3.4247 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 1 0 16 9 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 8 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 23 6 2 0 M END > Oc1cccc2Oc3c4C5CCOC5Oc4cc(O)c3C(=O)c12 > 30517-66-9 > CCRIS > 0 > . > MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOM E ASSAY, MUTAT. RES.173(3):217-222, 1986 > 0 > 1 > 0 > 1 > 312.27357 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.5205 -6.1100 0.0000 C 0 0 -2.0570 -7.5366 0.0000 S 0 0 -0.5570 -7.5366 0.0000 C 0 0 -0.0934 -6.1100 0.0000 C 0 0 0.3262 -8.7469 0.0000 N 0 0 1.5194 -8.6198 0.0000 O 0 0 -0.1600 -9.8440 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 12 1 0 15 17 1 0 17 18 2 0 17 19 1 0 M END > COc1ccccc1NC(=O)c2csc(c2)N(=O)O > 146795-28-0 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 280.29967 > CV3 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -3.6300 -2.0900 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 4 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 1 1 0 19 20 2 0 20 3 1 0 20 15 1 0 M END > C1=Cc2c3ccc4ccccc4c3cc5cccc1c25 > 202-33-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 252.30928 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > OC(=O)c1oc(cc1)N(=O)O > 645-12-5 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 0 > 159.0969 > CV4 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 3.2676 -2.7548 0.0000 C 0 0 4.0197 -1.4569 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > C1OC1c2ccccc2 > NOCAS_M286 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 120.14852 > TRAIN $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 3.6903 8.0763 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 1.6121 8.0920 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > CN(C)CCCNc1c2ccccc2nc3ccccc13 > 13365-37-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 279.37944 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 4 9 1 0 9 10 2 0 M END > CC1CN(CC(C)O1)N=O > 1456-28-6 > CCRIS > 1 > . > MORI,Y, YAMAZAKI,H, TOYOSHI,K, DENDA,A AND KONISHI,Y, MUTAGENICACTIVATION OF CARCINOGENIC N-NITROSOPROPYLAMINES BY LIVER S9 FRACTIONS FROMMICE, RATS AND HAMSTERS. EVIDENCE FOR A CYTOCHROME P-450-DEPEN DENT REACTION,CARCINOGENESIS 7(3):375-379, 1986 > 1 > 1 > 0 > 1 > TRAIN > 144.17168 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 4 1 0 14 16 1 0 16 17 2 0 16 18 1 0 6 19 1 0 19 20 2 0 19 21 1 0 M END > ON(=O)c1cc(c(c2ccccc2)c(c1)N(=O)O)N(=O)O > 29128-23-2 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 0 > 0 > 0 > 295.24812 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > ON1=CC=Cc2ccccc12 > 1613-37-2 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 1 > 0 > 0 > 147.17385 > CV5 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5085 -1.7165 0.0000 C 0 0 -2.3518 -3.2083 0.0000 C 0 0 -3.5649 -4.0900 0.0000 C 0 0 -3.4082 -5.5818 0.0000 C 0 0 -2.0379 -6.1920 0.0000 C 0 0 -0.8243 -5.3103 0.0000 C 0 0 -0.9815 -3.8184 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 1 1 0 19 20 2 0 20 3 1 0 20 11 1 0 M END > C1=Cc2c3ccccc3cc4cc5ccccc5c1c24 > 19770-52-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 252.30928 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 F 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 3.6391 -0.6002 0.0000 F 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > FC(F)(Cl)C(F)(F)Cl > 76-14-2 > VITIC > 0 > CRYOFLUOR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 170.92101 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9772 1.1245 0.0000 C 0 0 -4.3776 0.0850 0.0000 C 0 0 -5.5776 0.0856 0.0000 C 0 0 -4.9782 -0.9538 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.6440 1.4374 0.0000 O 0 0 3.3044 1.5915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 18 1 0 18 5 1 0 M END > CC(C)(O)C1Cc2cc3C=CC(=O)Oc3cc2O1 > 13849-08-6 > CCRIS > 1 > MARMESIN > UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984 > 0 > 0 > 0 > 0 > 246.25856 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 7 1 0 11 12 1 0 12 4 2 0 M END > ON(=O)c1ccc2nscc2c1 > 24245-99-6 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 182.19974 > CV2 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 O 0 0 15.5999 0.0000 0.0000 N 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.2393 0.5997 0.0000 O 0 0 15.6030 -1.5008 0.0000 C 0 0 16.9038 -2.2494 0.0000 C 0 0 16.9063 -3.4494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 18 19 1 0 19 20 1 0 M END > CCCCCCCCCCCC(=O)N(CCO)CCO > 120-40-1 > VITIC > 0 > DR9606752 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 287.43812 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 F 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 2 1 0 M END > Fc1cc(F)c2ncccc2c1 > 145241-75-4 > CCRIS > 1 > . > KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999 > 0 > 1 > 0 > 1 > 165.1395 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.6772 1.0770 0.0000 N 0 0 4.0872 0.0320 0.0000 C 0 0 4.6976 -1.0012 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Br 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 4 1 0 M END > NC(=N)c1cc2ccc(Br)cc2[nH]1 > 101821-44-7 > CCRIS > 0 > 314-44 > STAUFFERT,I, PAULINI,H, STEINMANN,U, SIPPEL,H AND ESTLER,CJ,INVESTIGATIONS ON MUTAGENICITY AND GENOTOXICITY OF PENTAMIDINE AND SOME RELATEDTRYPANOCIDAL DIAMIDINES, MUTAT. RES. 245(2):93-98, 1990 > 0 > 0 > 0 > 0 > 238.08391 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > CCNc1cccc(O)c1 > 621-31-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 137.17904 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 3.2968 3.7367 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > CC1CCc2c1cc(C)c3c2ccc4ccccc34 > 5831-16-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 246.34622 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 4.6865 -2.9478 0.0000 C 0 0 3.5059 -2.7326 0.0000 O 0 0 3.0000 -1.3200 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5116 -2.2055 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 7 1 0 14 10 1 0 14 15 1 0 M END > COc1cccc2c1OC3(C)OOC23C > 128753-88-8 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 208.21058 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 3.6903 8.0763 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 1.6121 8.0920 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.6534 -3.5933 0.0000 O 0 0 1.5752 -3.6089 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 17 22 1 0 22 23 2 0 22 24 1 0 M END > CN(C)CCCNc1c2ccccc2nc3c(cccc13)N(=O)O > 6691-68-5 > EPA1 > 1 > C-265 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 326.39288 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 4.0687 -2.9729 0.0000 C 0 0 2.9374 -2.5729 0.0000 C 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 2.9430 2.6442 0.0000 C 0 0 2.0341 3.4277 0.0000 O 0 0 4.3599 3.1391 0.0000 O 0 0 4.5843 4.3180 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 0.6921 2.2438 0.0000 O 0 0 0.6092 0.0290 0.0000 N 0 0 1.2910 -1.1314 0.0000 C 0 0 1.9196 -2.1536 0.0000 C 0 0 0.0912 -1.1074 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 3 1 0 13 14 1 0 13 15 1 0 M END > CCC12OC1(C(=O)OC)C(=O)NC2(C)O > NOCAS_M99 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 215.20322 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.5849 4.8637 0.0000 O 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 7 1 0 M END > Cn1c(NO)nc2c3cccnc3ccc12 > 77314-23-9 > CCRIS > 1 > . > SNYDERWINE,EG, WIRTH,PJ, ROLLER,PP, ADAMSON,RH, SATO,S ANDTHORGEIRSSON,SS, MUTAGENICITY AND IN VITRO COVALENT DNA BINDING OF2-HYDROXYAMINO-3-METHYLIMIDAZOLO[4,5-F]QUINOLINE, CARCINOGENESIS 9(3):411-41 8,1988 > 0 > 1 > 0 > 1 > 214.2233 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Oc1ccc2ccccc2n1 > 59-31-4 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 1 > 0 > 0 > 1 > TRAIN > 145.15798 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 7.3999 -0.1989 0.0000 N 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 2.5200 2.6000 0.0000 N 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 N 0 0 2.5200 -0.3300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 0.0000 -0.3300 0.0000 C 0 0 0.0041 -1.5300 0.0000 O 0 0 -1.2800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 7 1 0 19 14 1 0 M END > Nc1ccc2N=C3N(Cc2c1)C(=O)c4ccccc34 > 67199-66-0 > CCRIS > 1 > NSC320846 > STEVENS,GJ, LAVOIE,EJ AND MCQUEEN,CA, THE ROLE OF ACETYLATION IN THEMUTAGENICITY OF THE ANTITUMOR AGENT, BATRACYLIN, CARCINOGENESIS 17(1):115-119,1996 > 0 > 1 > 0 > 1 > 249.26734 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(N)c(O)c1 > 2835-98-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 123.15246 > CV4 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 M END > Nc1ncnc2[nH]cnc12 > 73-24-5 > EPA1 > 1 > ADENINE;ADENINHCL;ADENINEPH;ADENINSUL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.1267 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(N)c(N)c1 > 496-72-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 122.16769 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -1.2991 8.2500 0.0000 C 0 0 -0.0001 7.5000 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 M END > O1C2C1c3cc4c(ccc5ccccc45)cc3c6ccccc26 > NOCAS_M234 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 294.34596 > CV3 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 M END > C=CC(=O)OCCCCOC(=O)C=C > 1070-70-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 198.21576 > CV5 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 -1.0761 -5.0822 0.0000 C 0 0 -0.0372 -4.4818 0.0000 C 0 0 1.0021 -5.0817 0.0000 C 0 0 -0.0368 -5.6818 0.0000 C 0 0 -0.0368 -2.9810 0.0000 O 0 0 1.2626 -2.2300 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 2.3233 -0.1247 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 C 0 0 -1.0394 3.6005 0.0000 C 0 0 -0.0006 4.2008 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 7 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 10 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 M END > CC(C)(C)OOC1(C)C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C > 13154-57-9 > CCRIS > 0 > . > YOSHIDA,Y, STUDY ON MUTAGENICITY AND ANTIMUTAGENICITY OF BHT AND ITSDERIVATIVES IN A BACTERIAL ASSAY, MUTAT. RES. 242(3):209-217, 1990 > 0 > 0 > 0 > 1 > 308.45557 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -4.6688 3.5878 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 2 0 13 5 1 0 M END > OC(C=C)c1ccc2OCOc2c1 > 5208-87-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 178.1846 > CV2 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -0.6543 -7.9876 0.0000 C 0 0 0.4017 -8.5576 0.0000 C 0 0 1.6799 -7.7711 0.0000 N 0 0 3.0014 -8.4825 0.0000 C 0 0 3.0470 -9.9827 0.0000 C 0 0 4.1036 -10.5515 0.0000 Cl 0 0 1.6343 -6.2710 0.0000 C 0 0 0.3129 -5.5595 0.0000 C 0 0 0.2673 -4.0594 0.0000 C 0 0 -1.0542 -3.3479 0.0000 N 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 N 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 19 1 0 28 23 1 0 M END > CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4cccnc34 > 39013-93-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 392.9244 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 2.6060 -2.9986 0.0000 C 0 0 3.6472 -3.5953 0.0000 O 0 0 1.5689 -3.6022 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 M END > CC(=O)ON(C(=O)C)c1ccccc1C > 112077-92-6 > CCRIS > 0 > . > GUPTA,RL, GUPTA,AK, PATHAK,DP AND JUNEJA,TR, MUTAGENIC STUDIES OFORTHO-TOLUIDINE AND ITS POTENTIAL METABOLITES, INDIAN J. EXP. BIOL.25(9):618-622, 1987 > 0 > 0 > 0 > 1 > 207.22582 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 P 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 2.6000 -1.5007 0.0000 C 0 0 1.5611 -2.1014 0.0000 O 0 0 2.6028 1.5300 0.0000 C 0 0 3.6428 2.1286 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > OCP(CO)(CO)CO > 124-64-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 156.11738 $$$$ SciTegic02060916132D 60 68 0 0 0 0 999 V2000 15.1635 -0.4899 0.0000 C 0 0 14.1300 0.1200 0.0000 C 0 0 14.1300 1.6600 0.0000 C 0 0 12.7900 2.4100 0.0000 C 0 0 11.4500 1.6600 0.0000 C 0 0 9.9900 2.1400 0.0000 C 0 0 9.6291 3.2844 0.0000 C 0 0 9.0700 0.9100 0.0000 C 0 0 9.9900 -0.3700 0.0000 C 0 0 9.0700 -1.5600 0.0000 C 0 0 7.6000 -1.0800 0.0000 C 0 0 6.2800 -1.8700 0.0000 C 0 0 6.2800 -3.4100 0.0000 C 0 0 4.9400 -4.1900 0.0000 C 0 0 3.5900 -3.4100 0.0000 C 0 0 2.2500 -4.1900 0.0000 C 0 0 0.9100 -3.4100 0.0000 C 0 0 0.9100 -1.8700 0.0000 C 0 0 2.2500 -1.0800 0.0000 C 0 0 3.5900 -1.8700 0.0000 C 0 0 3.5919 -0.6700 0.0000 C 0 0 4.9400 -1.0800 0.0000 C 0 0 4.9400 0.4100 0.0000 C 0 0 6.2800 1.1800 0.0000 C 0 0 7.6000 0.4100 0.0000 C 0 0 7.7199 1.6040 0.0000 C 0 0 -0.3937 -4.1528 0.0000 O 0 0 -1.6896 -3.3958 0.0000 C 0 0 -1.6790 -1.8958 0.0000 O 0 0 -2.9727 -1.1366 0.0000 C 0 0 -2.9590 0.3642 0.0000 C 0 0 -1.9147 0.9553 0.0000 O 0 0 -4.2770 -1.8774 0.0000 C 0 0 -5.5730 -1.1205 0.0000 O 0 0 -6.8770 -1.8635 0.0000 C 0 0 -6.8825 -3.3636 0.0000 O 0 0 -8.1842 -4.1089 0.0000 C 0 0 -8.1886 -5.3089 0.0000 C 0 0 -9.4806 -3.3542 0.0000 C 0 0 -10.5220 -3.9504 0.0000 O 0 0 -9.4751 -1.8542 0.0000 C 0 0 -10.5122 -1.2504 0.0000 O 0 0 -8.1734 -1.1089 0.0000 C 0 0 -8.1691 0.0911 0.0000 O 0 0 -4.2877 -3.3774 0.0000 C 0 0 -5.3311 -3.9700 0.0000 O 0 0 -2.9940 -4.1365 0.0000 C 0 0 -3.0016 -5.6374 0.0000 O 0 0 -1.7061 -6.3952 0.0000 C 0 0 -0.4042 -5.6500 0.0000 O 0 0 0.8921 -6.4047 0.0000 C 0 0 1.9335 -5.8085 0.0000 C 0 0 0.8866 -7.9047 0.0000 C 0 0 1.9236 -8.5085 0.0000 O 0 0 -0.4152 -8.6499 0.0000 C 0 0 -0.4196 -9.8499 0.0000 O 0 0 -1.7115 -7.8952 0.0000 C 0 0 -2.7529 -8.4914 0.0000 O 0 0 11.4500 0.1200 0.0000 N 0 0 12.7900 -0.6200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 20 22 1 0 22 12 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 8 1 0 25 11 1 0 25 26 1 0 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 35 1 0 43 44 1 0 33 45 1 0 45 46 1 0 45 47 1 0 47 28 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 49 1 0 57 58 1 0 9 59 1 0 59 5 1 0 59 60 1 0 60 2 1 0 M END > CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O)N2C1 > 20562-03-2 > CCRIS > 0 > . > FRIEDMAN,M AND HENIKA,PR, ABSENCE OF GENOTOXICITY OF POTATO ALKALOIDSALPHA- CHACONINE, ALPHA-SOLANINE, AND SOLANIDINE IN THE AMES SALMONELLA ANDADULT AND FETAL ERYTHROCYTE MICRONUCLEUS ASSAYS, FOOD CH EM. TOXICOL.30(8):689-694, 1992 > 0 > 0 > 0 > 0 > 852.05942 > CV3 $$$$ SciTegic02060916132D 45 52 0 0 0 0 999 V2000 -2.5777 -6.2117 0.0000 C 0 0 -1.5580 -6.8443 0.0000 O 0 0 -0.2400 -6.1400 0.0000 C 0 0 1.2000 -6.9600 0.0000 C 0 0 2.5800 -6.1000 0.0000 C 0 0 2.5700 -4.6300 0.0000 C 0 0 3.9000 -3.6700 0.0000 C 0 0 4.4100 -2.2700 0.0000 C 0 0 5.9300 -2.2000 0.0000 N 0 0 6.5764 -3.2110 0.0000 C 0 0 6.5600 -0.8500 0.0000 C 0 0 5.7700 0.4000 0.0000 C 0 0 4.2000 0.2800 0.0000 C 0 0 3.3400 1.6600 0.0000 C 0 0 1.9100 1.5700 0.0000 C 0 0 0.8083 2.5496 0.0000 O 0 0 -0.1412 2.2357 0.0000 C 0 0 1.2400 0.2800 0.0000 C 0 0 -1.5500 0.7500 0.0000 O 0 0 -1.5300 2.9000 0.0000 C 0 0 -0.3100 3.6400 0.0000 C 0 0 1.0800 3.2100 0.0000 O 0 0 1.8700 4.3600 0.0000 C 0 0 1.0800 5.4800 0.0000 O 0 0 -0.3100 5.0700 0.0000 C 0 0 -1.5300 5.7800 0.0000 C 0 0 -2.7700 5.0700 0.0000 C 0 0 -4.0300 5.7800 0.0000 C 0 0 -5.2500 5.0700 0.0000 C 0 0 -5.2500 3.6400 0.0000 N 0 0 -6.2872 3.0364 0.0000 C 0 0 -4.0300 2.9000 0.0000 C 0 0 -4.7500 1.3100 0.0000 C 0 0 -3.9100 -0.2400 0.0000 C 0 0 -4.4500 -1.6300 0.0000 C 0 0 -3.5500 -2.8100 0.0000 C 0 0 -2.0000 -2.5800 0.0000 C 0 0 -1.5000 -3.9600 0.0000 O 0 0 -0.2200 -4.7200 0.0000 C 0 0 1.0100 -3.9100 0.0000 C 0 0 -1.4500 -1.2200 0.0000 C 0 0 -2.4500 0.0000 0.0000 C 0 0 -2.7700 3.6400 0.0000 C 0 0 2.0200 -1.0100 0.0000 C 0 0 3.6200 -0.9400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 21 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 3 1 0 39 40 2 0 40 6 1 0 37 41 1 0 41 42 2 0 42 34 1 0 32 43 1 0 43 20 1 0 43 27 2 0 18 44 1 0 44 45 2 0 45 8 1 0 45 13 1 0 M END > COc1ccc2CC3N(C)CCc4cc(OC)c(Oc5c6OCOc6cc7CCN(C)C(Cc8ccc(Oc1c2)cc8)c57)cc34 > 481-49-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 606.70741 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > NC(=O)NCC(=O)O > 462-60-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 118.09133 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CNCCO > 109-83-1 > VITIC > 0 > DR0040968 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 75.10966 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 3.8990 -0.7508 0.0000 N 0 0 3.9026 0.7500 0.0000 C 0 0 4.9429 1.3482 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6377 -2.1009 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > CCN(CC)S(=O)(=O)c1ccc(N)cc1 > 1709-39-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 228.31123 > CV3 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 3.8781 8.1858 0.0000 C 0 0 2.9801 7.3897 0.0000 C 0 0 3.2799 5.9191 0.0000 N 0 0 4.4182 5.5392 0.0000 O 0 0 4.4265 6.9321 0.0000 C 0 0 5.5645 6.5512 0.0000 C 0 0 2.1569 4.9235 0.0000 C 0 0 2.4567 3.4529 0.0000 C 0 0 1.3467 2.4620 0.0000 N 0 0 -1.1153 2.4620 0.0000 N 0 0 -1.1153 0.9890 0.0000 C 0 0 -2.3568 0.2736 0.0000 C 0 0 -3.6404 0.9890 0.0000 C 0 0 -4.9030 0.2736 0.0000 C 0 0 -4.9030 -1.1574 0.0000 C 0 0 -5.9436 -1.7550 0.0000 Cl 0 0 -3.6404 -1.8939 0.0000 C 0 0 -2.3568 -1.1574 0.0000 C 0 0 -1.1153 -1.8939 0.0000 S 0 0 0.1263 -1.1574 0.0000 C 0 0 1.3467 -1.8939 0.0000 C 0 0 1.3288 -3.3948 0.0000 C 0 0 2.3603 -4.0080 0.0000 O 0 0 2.6093 -1.1574 0.0000 C 0 0 2.6093 0.2736 0.0000 C 0 0 1.3467 0.9890 0.0000 C 0 0 0.1263 0.2736 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 9 1 0 26 27 2 0 27 11 1 0 27 20 1 0 M END > CCN(O)(CC)CCn1nc2c3ccc(Cl)cc3Sc4c(CO)ccc1c24 > 54484-91-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 405.94145 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 12 1 0 M END > COc1cc(C=CC)ccc1O > 97-54-1 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 164.20107 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > CCN(N)CC > 616-40-0 > CCRIS > 0 > . > AAGAARD NIELSEN,P, LAGERSTED,A, DANIELSEN,S, JENSEN,AA, HART,J ANDLARSEN,JC, MUTAGENIC ACTIVITY OF NINE N,N-DISUBSTITUTED HYDRAZINES IN THESALMONELLA/ MAMMALIAN MICROSOME ASSAY, MUTAT. RES. 278(4):215 -226,1992 > 0 > 0 > 0 > 0 > 88.15148 > CV2 $$$$ SciTegic02060916132D 33 38 0 0 0 0 999 V2000 -10.5462 1.1435 0.0000 O 0 0 -9.5577 1.8239 0.0000 C 0 0 -8.2034 1.1790 0.0000 C 0 0 -8.0809 -0.3168 0.0000 O 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -6.9678 2.0296 0.0000 O 0 0 -7.0866 3.5249 0.0000 C 0 0 -8.4410 4.1697 0.0000 C 0 0 -8.5360 5.3659 0.0000 O 0 0 -9.6765 3.3192 0.0000 C 0 0 -10.7600 3.8350 0.0000 O 0 0 -5.8486 4.3733 0.0000 C 0 0 -4.7659 3.8560 0.0000 O 0 0 -5.9415 5.5697 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 8 1 0 21 22 2 0 22 5 1 0 20 23 1 0 23 10 1 0 23 24 2 0 24 13 1 0 24 17 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 2 1 0 29 30 1 0 26 31 1 0 31 32 2 0 31 33 1 0 M END > OC1C(Oc2ccc3cc4ccc5cccc6ccc(c3c2)c4c56)OC(C(O)C1O)C(=O)O > 60262-87-5 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > -1 > 0 > 1 > 444.43279 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 O 0 0 1.2990 -0.7500 0.0000 S 0 0 1.2709 -1.9497 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 M END > O=S1(=O)CCCCO1 > 1633-83-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 136.16951 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 3.1809 -1.0256 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1796 -2.6273 0.0000 N 0 0 1.1782 -3.7452 0.0000 C 0 0 1.6425 -5.1716 0.0000 C 0 0 0.6394 -6.2869 0.0000 C 0 0 -0.8280 -5.9758 0.0000 C 0 0 -1.2923 -4.5495 0.0000 C 0 0 -0.2893 -3.4342 0.0000 C 0 0 3.3043 1.3227 0.0000 C 0 0 4.8039 1.3557 0.0000 C 0 0 5.5251 2.6709 0.0000 C 0 0 4.7467 3.9532 0.0000 C 0 0 3.2471 3.9201 0.0000 C 0 0 2.5259 2.6049 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CC1(N(O)c2ccccc2C1=Nc3ccccc3)c4ccccc4 > 57309-38-3 > CCRIS > 0 > . > DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000 > 0 > 1 > 0 > 1 > 314.38042 > CV5 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8933 0.7554 0.0000 C 0 0 2.8522 1.3521 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.0536 2.0744 0.0000 O 0 0 1.2999 2.2084 0.0000 C 0 0 2.3394 1.6089 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 7 1 0 17 18 1 0 M END > OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O > 112653-29-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 267.27624 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 4.8506 -1.2602 0.0000 S 0 0 4.0872 0.0320 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 6.3513 -1.2462 0.0000 C 0 0 7.2076 -2.4317 0.0000 N 0 0 8.6290 -1.9735 0.0000 C 0 0 9.9247 -2.7371 0.0000 C 0 0 11.2361 -1.9692 0.0000 C 0 0 11.2336 -0.4742 0.0000 C 0 0 9.9197 0.2894 0.0000 C 0 0 8.6265 -0.4785 0.0000 C 0 0 7.2036 -0.0251 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 3 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 12 1 0 M END > S(Sc1nc2ccccc2s1)c3nc4ccccc4s3 > 120-78-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 332.48672 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 O 0 0 -2.3421 3.1476 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 2 1 0 M END > CC1CC(OC(=O)C)OC(C)O1 > NOCAS_M120 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 0 > 174.19436 > TRAIN $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Cl 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 2.8218 -2.1229 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 3 1 0 2 9 1 0 M END > ClC(=C1OC(=O)C=C1)Cl > 13088-34-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 164.97417 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 M END > CC(C)NCC(O)c1ccc(O)c(O)c1 > 51-30-9 > CCRIS > 0 > ISOPRENAL;ISOPREBIT;ISOPREHCL;ISOPRENAS > HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983 > 0 > 0 > 0 > 0 > 211.25758 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 11 12 1 0 M END > ON(=O)c1ccc(Cl)c(Cl)c1Cl > 17700-09-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 228.46046 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1.5548 -3.6021 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 4 1 0 13 14 1 0 2 15 1 0 M END > ClC(=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)Cl > 29082-75-5 > CCRIS > 0 > . > TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985 > 0 > 0 > 0 > 1 > 345.26454 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > CCSCCC(N)C(=O)O > 67-21-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 163.23792 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -1.2991 8.2500 0.0000 C 0 0 0.0000 7.5000 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 6 1 0 17 18 2 0 18 9 1 0 18 13 1 0 4 19 1 0 19 20 1 0 20 21 1 0 21 1 1 0 21 19 1 0 M END > C1Cc2c(cc3ccc4cccc5ccc2c3c45)C6OC16 > 36504-67-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 270.32455 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 C 0 0 1.6332 -2.2426 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.1385 -3.3418 0.0000 Cl 0 0 -2.8218 -2.1229 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 3 1 0 8 9 1 0 9 10 1 0 9 11 1 0 7 12 1 0 M END > COC1OC(=O)C(=C1C(Cl)Cl)Cl > 97055-38-4 > CCRIS > 1 > . > ISHIGURO,Y, LALONDE,RT, DENCE,CW AND SANTODONATO,J, MUTAGENICITY OFCHLORINE-SUBSTITUTED FURANONES AND THEIR INACTIVATION BY REACTION WITHNUCLEOPHILES,ENVIRON. TOXICOL. CHEM. 6(12):935-946, 1987 > 0 > 0 > 0 > 1 > 231.4611 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 M END > ClC1CCN(CC1)N=O > 65445-61-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 148.59075 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 3 14 1 0 14 15 2 0 14 16 1 0 M END > Cc1c(cc(cc1N(=O)O)N(=O)O)N(=O)O > 118-96-7 > CCRIS > 1 > TRINITROT > GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001 > 0 > 0 > 0 > 0 > 233.17873 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 3 1 0 11 7 2 0 M END > ONc1ncnc2[nH]cnc12 > 5667-20-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 151.1261 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 M END > CCOC(=O)c1ccccc1C(=O)OCC > 84-66-2 > VITIC > 0 > DIETPHTHA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 222.23716 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -3.5849 8.1344 0.0000 C 0 0 -2.5508 7.5255 0.0000 N 0 0 -1.5067 8.1169 0.0000 C 0 0 -2.5627 6.0247 0.0000 C 0 0 -1.2694 5.2632 0.0000 C 0 0 -1.2813 3.7624 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 Cl 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 16 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M END > CN(C)CCCNc1c2ccccc2nc3c(Cl)ccc(c13)N(=O)O > 116374-65-3 > CCRIS > 1 > . > FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND P LASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989 > 0 > 1 > 0 > 0 > 360.83794 > CV1 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 N 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > c1ccc2c(c1)cc3ccc4cccc5ncc2c3c45 > 24496-65-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 253.29734 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Nc1nc(N)nc(Cl)n1 > 3397-62-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 145.55035 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Nc1cccc2ccccc12 > 134-32-7 > VITIC > 1 > NAPHTHYLA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 143.18516 > TRAIN $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4670 3.0404 0.0000 N 0 0 3.5033 3.6454 0.0000 O 0 0 1.4251 3.6357 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 4 1 0 M END > ON(=O)c1ccc2c(Cc3cccc(c23)N(=O)O)c1 > 15110-74-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 260.24538 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 Cl 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > ClC(=O)OCc1ccccc1 > 501-53-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 170.59298 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 O 0 0 2.5955 2.7031 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 3 1 0 11 12 2 0 9 13 1 0 M END > COC1=C(OC)C(=O)C(=CC1=O)C > 605-94-7 > EPA1 > 0 > UBIQUIN-0 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 182.1733 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Br 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > Nc1c2ccccc2nc3ccc(Br)cc13 > 157996-59-3 > CCRIS > 1 > . > TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-11 25,1997 > 0 > 1 > 0 > 1 > 273.12795 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -5.4835 -3.7919 0.0000 C 0 0 -5.4808 -2.5919 0.0000 O 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3371 1.3372 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 15 16 1 0 15 17 1 0 17 18 3 0 12 19 1 0 19 7 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 6 1 0 22 23 2 0 23 3 1 0 M END > COc1ccc2C3CCC4(C)C(CCC4(O)C#C)C3CCc2c1 > 72-33-3 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 310.42993 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 3.7464 3.8962 0.0000 O 0 0 4.1078 2.7520 0.0000 N 0 0 5.2796 2.4932 0.0000 O 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 17 19 1 0 19 6 2 0 19 13 1 0 M END > ON(=O)c1cc2c3ccccc3c4cccc(c1)c24 > 13177-29-2 > CCRIS > 1 > . > WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES , MUTAT. RES.394(1-3):103-112, 1997 > 0 > 1 > 0 > 0 > 249.26403 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 M END > ON(=O)C1CCCC1 > 29916-56-1 > CCRIS > 1 > . > CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSA Y, MUTAT. RES.261(3):197-207, 1991 > 0 > 0 > 0 > 0 > 117.14633 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.7047 -3.5152 0.0000 C 0 0 -4.7184 -2.3153 0.0000 C 0 0 -5.7645 -1.7275 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 4.0907 0.0732 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 11 1 0 8 18 2 0 18 4 1 0 M END > CC(C)c1ccc2c(ccc3c(C)cccc23)c1 > 483-65-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 234.33551 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 5.1969 -1.5008 0.0000 C 0 0 4.1568 -2.0994 0.0000 O 0 0 6.2351 -2.1026 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 M END > CNC(=O)ON(C(=O)C)C(=O)NC > 81424-67-1 > EPA1 > 1 > CARACEMID > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 189.16924 > CV5 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 15 1 0 21 22 1 0 21 23 1 0 23 12 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 8 1 0 26 11 1 0 26 27 1 0 M END > CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C > 434-13-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 376.5726 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8916 4.9570 0.0000 Cl 0 0 -3.8999 0.7576 0.0000 C 0 0 -5.1972 1.5121 0.0000 C 0 0 -6.2387 0.9161 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 1 0 13 15 2 0 15 2 1 0 M END > Oc1ncc(N(CCCl)CCCl)c(O)n1 > 66-75-1 > EPA1 > 1 > URAMUSTIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 252.09784 > CV2 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > CCCCCCCCCCCCCO > 112-70-9 > CCRIS > 0 > TRIDECAOL > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 200.36082 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > NNc1nncc2ccncc12 > 162022-89-1 > CCRIS > 1 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 1 > 161.16398 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2297 -5.4127 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CC(C)COC(=O)Cc1ccccc1 > 102-13-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 192.25424 > CV4 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > CCCCCCCCCCCl > 108171-26-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 176.72674 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 M END > ON(=O)c1ccc2c(c1)[nH]c3ccccc23 > 14191-22-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 214.22 > CV3 $$$$ SciTegic02060916132D 41 44 0 0 0 0 999 V2000 -6.2210 6.9290 0.0000 C 0 0 -5.1795 7.5250 0.0000 C 0 0 -5.1752 8.7250 0.0000 C 0 0 -6.2165 8.1288 0.0000 C 0 0 -3.8821 6.7704 0.0000 C 0 0 -3.8870 5.2704 0.0000 C 0 0 -2.5904 4.5162 0.0000 C 0 0 -1.2888 5.2620 0.0000 C 0 0 0.0069 4.5047 0.0000 O 0 0 0.0000 3.0035 0.0000 P 0 0 1.2785 2.2729 0.0000 O 0 0 1.2785 0.7306 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.2988 -0.7509 0.0000 C 0 0 -1.2988 -2.2526 0.0000 O 0 0 0.0000 -3.0238 0.0000 P 0 0 0.0128 -4.5241 0.0000 O 0 0 1.3185 -5.2641 0.0000 C 0 0 2.6101 -4.5013 0.0000 C 0 0 3.9166 -5.2383 0.0000 C 0 0 3.9315 -6.7382 0.0000 C 0 0 2.6400 -7.5011 0.0000 C 0 0 1.3336 -6.7641 0.0000 C 0 0 0.0414 -7.5275 0.0000 C 0 0 0.0526 -8.7274 0.0000 C 0 0 -1.0036 -6.9376 0.0000 C 0 0 -0.9921 -8.1373 0.0000 C 0 0 5.2387 -7.4756 0.0000 C 0 0 6.2723 -6.8660 0.0000 C 0 0 5.2503 -8.6756 0.0000 C 0 0 6.2836 -8.0658 0.0000 C 0 0 1.2785 -2.2526 0.0000 O 0 0 1.2785 -0.7509 0.0000 C 0 0 -1.2988 0.7306 0.0000 C 0 0 -1.2988 2.2729 0.0000 O 0 0 -1.2841 6.7620 0.0000 C 0 0 -2.5807 7.5162 0.0000 C 0 0 0.0181 7.5082 0.0000 C 0 0 1.0558 6.9056 0.0000 C 0 0 0.0215 8.7082 0.0000 C 0 0 1.0589 8.1054 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 21 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 16 32 1 0 32 33 1 0 33 13 1 0 13 34 1 0 34 35 1 0 35 10 1 0 8 36 1 0 36 37 2 0 37 5 1 0 36 38 1 0 38 39 1 0 38 40 1 0 38 41 1 0 M END > CC(C)(C)c1ccc(OP2OCC3(COP(Oc4ccc(cc4C(C)(C)C)C(C)(C)C)OC3)CO2)c(c1)C(C)(C)C > 26741-53-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 604.69402 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 N 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 C 0 0 -4.1898 -0.2984 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 14 15 2 0 M END > Clc1ccc(cc1Cl)N2C(=O)CCC2=O > 15386-58-0 > CCRIS > 0 > . > RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987 > 0 > 0 > 0 > 0 > 244.07408 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.3394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CC(=O)Cl > 75-36-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 78.49762 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Clc1cccnc1Cl > 2402-77-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 147.99002 > CV2 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.9082 3.7448 0.0000 C 0 0 -3.9127 4.9448 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 8 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 14 18 1 0 18 19 1 0 19 20 1 0 M END > OCCNc1ccc(cc1N(=O)O)N(CCO)CCO > 33229-34-4 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 287.31223 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 6 1 0 19 20 2 0 20 2 1 0 M END > Cc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 > 518-82-1 > VITIC > 1 > EMODIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 1 > 270.2369 > TRAIN $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.9009 -2.6212 0.0000 C 0 0 5.9025 -1.4212 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 0.7255 3.0922 0.0000 O 0 0 -0.3098 3.6990 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc2c(OC)c3ccoc3nc2c1 > 523-66-0 > EPA1 > 1 > DR0007558 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 229.23133 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 S 0 0 4.9394 0.1503 0.0000 C 0 0 1.2761 -0.7669 0.0000 S 0 0 1.2770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 M END > COP(=O)(SC)SC > 22608-53-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 172.20612 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > COCCOCCO > 111-77-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 120.14698 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 M END > Nc1cc2ccccc2cc1N > 771-97-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 158.1998 > CV5 $$$$ SciTegic02060916132D 26 31 0 0 0 0 999 V2000 -1.7865 -4.8297 0.0000 O 0 0 -1.7600 -3.6300 0.0000 C 0 0 -3.2400 -2.9200 0.0000 C 0 0 -3.2400 -1.4100 0.0000 C 0 0 -1.7300 -0.7300 0.0000 C 0 0 -0.3300 -1.3700 0.0000 C 0 0 0.9400 -0.7900 0.0000 C 0 0 2.3100 -1.4300 0.0000 C 0 0 4.0100 -2.2100 0.0000 O 0 0 2.3100 -3.0500 0.0000 C 0 0 1.0300 -3.7900 0.0000 C 0 0 1.0354 -4.9900 0.0000 O 0 0 -0.3300 -3.0200 0.0000 C 0 0 0.9300 0.8100 0.0000 C 0 0 1.9705 0.2122 0.0000 O 0 0 2.2700 1.5800 0.0000 C 0 0 2.2700 3.1200 0.0000 C 0 0 0.9300 3.9000 0.0000 C 0 0 0.9294 5.1000 0.0000 O 0 0 -0.3900 3.1300 0.0000 C 0 0 -1.7300 3.9000 0.0000 C 0 0 -1.7319 5.1000 0.0000 O 0 0 -3.0600 3.1300 0.0000 C 0 0 -3.0600 1.5800 0.0000 C 0 0 -1.7300 0.8100 0.0000 C 0 0 -0.3900 1.5800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 2 1 0 13 6 2 0 7 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 5 1 0 25 26 2 0 26 14 1 0 26 20 1 0 M END > Oc1ccc2c3C(C4OC4C(=O)c13)C5(O)CCC(=O)c6c(O)ccc2c56 > 56257-59-1 > CCRIS > 1 > . > STACK,ME AND PRIVAL,MJ, MUTAGENICITY OF THE ALTERNARIA METABOLITESALTERTOXINS I, II AND III, APPL. ENVIRON. MICROBIOL. 52(4):718-722,1986 > 0 > 1 > 0 > 1 > 350.32156 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.5591 -2.1005 0.0000 C 0 0 2.5986 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 -0.5997 0.0000 N 0 0 2.5761 1.5169 0.0000 N 0 0 2.5770 2.7169 0.0000 C 0 0 1.5362 0.9180 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 3 0 4 8 1 0 8 9 1 0 8 10 1 0 M END > CCOP(=O)(C#N)N(C)C > 77-81-6 > CCRIS > 0 > TABUN > GOLDMAN,M, NASR,M, CONE,N, ROSENBLATT,LS AND WILSON,BW, TOXICITYSTUDIES ON AGENT GA. MUTAGENICITY OF TABUN (GA) IN THE AMES MUTAGENICITY ASSAY,U.S. ARMY MEDICAL RESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A224672,1989 > 0 > 0 > 0 > 1 > 162.1268 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.5392 3.1388 0.0000 O 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 11 1 0 M END > CC(C)(C)c1ccc(cc1)c2ccc(NO)cc2 > 345667-02-9 > CCRIS > 1 > . > HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001 > 0 > 1 > 0 > 1 > 241.32816 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1.2704 -2.2385 0.0000 O 0 0 -0.0301 -2.9877 0.0000 C 0 0 -1.3300 -2.2392 0.0000 C 0 0 -2.6282 -2.9906 0.0000 C 0 0 -2.6266 -4.4906 0.0000 C 0 0 -1.3267 -5.2392 0.0000 C 0 0 -0.0285 -4.4878 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 2 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > O=P(Oc1ccccc1)(Oc2ccccc2)Oc3ccccc3 > 115-86-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 326.28306 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -3.0804 -0.5737 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 M END > OCC1CO1 > NOCAS_M201 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 74.07853 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > NC(=O)c1ccccc1N(=O)O > 610-15-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 168.15002 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 5.2000 2.7000 0.0000 O 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 1.5000 0.0000 N 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 1 0 8 9 2 3 9 10 3 0 M END > OC(CN=N#N)CN=N#N > 57011-48-0 > CCRIS > 1 > . > JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIM ILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991 > 0 > 0 > 0 > 0 > 142.11934 > CV5 $$$$ SciTegic02060916132D 33 35 0 0 0 0 999 V2000 12.9690 -1.8585 0.0000 C 0 0 11.7728 -1.9540 0.0000 O 0 0 10.9205 -0.7187 0.0000 C 0 0 9.4244 -0.8382 0.0000 C 0 0 8.5721 0.3971 0.0000 N 0 0 9.2190 1.7514 0.0000 C 0 0 10.7152 1.8692 0.0000 C 0 0 11.3621 3.2235 0.0000 O 0 0 12.5584 3.3177 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.2991 -2.5581 0.0000 N 0 0 5.1534 -3.7921 0.0000 C 0 0 4.6412 -4.8773 0.0000 O 0 0 6.3493 -3.6934 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 6.8614 2.8691 0.0000 O 0 0 6.1771 3.8549 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Br 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Cl 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 20 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 31 1 0 30 32 1 0 32 24 1 0 32 33 2 0 33 22 1 0 M END > COCCN(CCOC)c1cc(NC(=O)C)c(cc1OC)n2nc3c(Br)cc(N)c(Cl)c3n2 > 194590-84-6 > CCRIS > 1 > . > OHE,T, SHAUGHNESSY,DT, LANDI,S, TERAO,Y, SAWANISHI,H, NUKAYA,H,WAKABAYASHI,K AND DEMARINI,DM, MUTATION SPECTRA IN SALMONELLA TA98, TA100, ANDTA104 OF TWO PHENYLBENZOTRIAZOLE MUTAGENS (PBTA-1 AND PBTA- 2) DETECTED IN THENISHITAKASE RIVER IN KYOTO, JAPAN, MUTAT. RES. 429(2):189-198, 1999 > 0 > 0 > 0 > 0 > 541.82593 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1.7385 4.4541 0.0000 N 0 0 0.6949 5.0465 0.0000 O 0 0 2.7731 5.0620 0.0000 O 0 0 3.0410 -2.3153 0.0000 N 0 0 3.0274 -3.5152 0.0000 O 0 0 4.0871 -1.7275 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 13 18 1 0 18 19 2 0 18 20 1 0 9 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1ccc2cc(c3ccc(cc3c2c1)N(=O)O)N(=O)O > 159092-84-9 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26952 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 F 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 F 0 0 3.6377 -2.1009 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 5 1 0 M END > FC(F)(F)c1ccc(CCl)cc1 > 939-99-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 194.58144 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3092 -5.2494 0.0000 C 0 0 0.2721 -5.8530 0.0000 O 0 0 2.6108 -5.9949 0.0000 C 0 0 2.6150 -7.1949 0.0000 Cl 0 0 3.9073 -5.2404 0.0000 C 0 0 3.9021 -3.7404 0.0000 C 0 0 4.9392 -3.1368 0.0000 Cl 0 0 2.6004 -2.9949 0.0000 C 0 0 2.5963 -1.7949 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 12 1 0 20 21 1 0 M END > Oc1c(Cl)cc(Cl)c(Cl)c1Cc2c(O)c(Cl)cc(Cl)c2Cl > 70-30-4 > VITIC > 0 > HEXACLPHE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 406.90354 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -2.1368 -3.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 1 0 15 2 1 0 15 16 1 0 M END > OC1C=Cc2c(ccc3ccccc23)C1O > 28622-66-4 > CCRIS > 1 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 0 > 212.24388 > CV3 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 Cl 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > Clc1c2ccccc2cc3c1ccc4ccccc34 > 20268-52-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.73294 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -6.4914 -5.2571 0.0000 C 0 0 -6.4915 -3.7571 0.0000 C 0 0 -5.1925 -3.0071 0.0000 C 0 0 -7.7927 -6.0049 0.0000 N 0 0 -8.8311 -5.4034 0.0000 O 0 0 -7.7948 -7.2049 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 2 0 19 3 1 0 M END > COc1cccc(C=Cc2ccc(cc2)N(=O)O)c1 > 14064-58-5 > CCRIS > 1 > . > HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994 > 0 > 1 > 0 > 0 > 257.28449 > CV5 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8983 -0.7549 0.0000 C 0 0 4.9386 -0.1567 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.4905 -5.2627 0.0000 C 0 0 7.5307 -4.6646 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4837 -8.2663 0.0000 C 0 0 6.4785 -9.7663 0.0000 C 0 0 5.1769 -10.5118 0.0000 C 0 0 5.1727 -11.7118 0.0000 Br 0 0 3.8804 -9.7573 0.0000 C 0 0 3.8856 -8.2573 0.0000 C 0 0 2.5902 -6.0059 0.0000 C 0 0 2.5854 -7.5060 0.0000 C 0 0 1.2841 -8.2520 0.0000 C 0 0 -0.0126 -7.4979 0.0000 C 0 0 -0.0080 -5.9979 0.0000 C 0 0 1.2934 -5.2520 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 3 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 3 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 14 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > CC(C=C(C#N)c1ccc(Br)cc1)C(C(C#N)c2ccc(Br)cc2)c3ccccc3 > 128349-98-4 > CCRIS > 0 > . > AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990 > 0 > 0 > 0 > 0 > 520.2584 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.6738 1.0851 0.0000 O 0 0 4.7008 -0.9930 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > Cn1c(nc2ccccc12)N(=O)O > 5709-68-2 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 0 > 0 > 0 > 179.17596 > CV1 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -3.0804 -0.5737 0.0000 Br 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 M END > BrCC1CO1 > NOCAS_M283 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 136.9752 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5690 -4.8871 0.0000 C 0 0 1.1900 -3.7485 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 7.2450 -6.3255 0.0000 Cl 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 10 2 0 18 13 1 0 M END > CCN(C(=O)CCCCl)c1snc2ccccc12 > 68268-12-2 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 282.789 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CSCNc1ccccc1 > 98499-59-3 > CCRIS > 1 > . > VITO,M, ESPOSITO,G, VICARI,L, LEMBO,S, IMPERATRICE,ML AND DEMARINIS,E,MUTAGENIC ACTIVITY OF CHLORODIMETHYL SULFIDE AND SOME OF ITS ANILINEDERIVATIVES, BOLL.- SOC. ITAL. BIOL. SPER. 61(6):917-923, 1985 > 0 > 0 > 0 > 0 > 153.24464 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.6854 4.3067 0.0000 O 0 0 -1.4854 4.2995 0.0000 N 0 0 -0.8795 5.3353 0.0000 O 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 17 1 0 22 23 2 0 23 6 1 0 23 10 1 0 M END > ON(=O)c1cc2cccc3c4ccccc4c5cccc1c5c23 > 134998-77-9 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 299.32271 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > ClCCOC(=O)Cl > 627-11-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 142.96866 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.3299 -5.2503 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 7 2 0 15 10 1 0 M END > CC(C)C(=O)Nc1snc2ccccc12 > 67019-22-1 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 220.29078 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > CC(=O)OCc1ccccc1N(=O)O > 77376-01-3 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 0 > 0 > 0 > 197.18794 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CN(C)N=Nc1ccccc1 > 7227-91-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 1 > 1 > 149.19304 > TRAIN $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.7191 -4.5887 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6408 0.8580 0.0000 C 0 0 -3.1909 2.2347 0.0000 O 0 0 -4.6863 2.1174 0.0000 C 0 0 -5.0368 0.6589 0.0000 C 0 0 -3.7580 -0.1251 0.0000 C 0 0 -5.6614 3.2549 0.0000 N 0 0 -6.8410 3.0348 0.0000 O 0 0 -5.2626 4.3866 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=O)Nc1nnc(s1)c2oc(cc2)N(=O)O > 2578-75-8 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 256.23852 > CV5 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 5.2880 0.5026 0.0000 O 0 0 5.3021 -0.6973 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 6.6108 -1.4320 0.0000 C 0 0 7.9025 -0.6694 0.0000 C 0 0 9.2088 -1.4066 0.0000 C 0 0 9.2235 -2.9065 0.0000 C 0 0 7.9319 -3.6692 0.0000 C 0 0 6.6256 -2.9320 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > O=C(C1OC1c2ccc(cc2)c3ccccc3)c4ccccc4 > 82389-34-2 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 1 > 300.35054 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 N 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -5.1924 6.0070 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 -6.4915 3.7571 0.0000 C 0 0 -5.1925 3.0070 0.0000 C 0 0 -7.7928 6.0048 0.0000 N 0 0 -8.8312 5.4034 0.0000 O 0 0 -7.7948 7.2048 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 1 0 17 19 2 0 19 2 1 0 M END > Oc1ccc(N=Nc2ccc(cc2)N(=O)O)c(O)c1 > 6428-94-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 261.23343 > CV5 $$$$ SciTegic02060916132D 23 22 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 16.8999 1.9500 0.0000 O 0 0 18.1999 0.0000 0.0000 N 0 0 19.4998 0.7500 0.0000 N 0 0 18.4607 1.3502 0.0000 C 0 0 19.4998 1.9500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 M END > CCCCCCCCCCCCCC(=O)NN(C)(C)CC(C)O > 38848-76-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 330.54898 > CV2 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -3.4681 -1.9135 0.0000 O 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 3.8511 -2.1286 0.0000 N 0 0 5.0506 -2.0917 0.0000 O 0 0 3.2837 -3.1860 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 12 1 0 11 22 1 0 22 23 2 0 22 24 1 0 M END > Oc1ccc2ccc3ccc(c4c5ccccc5c1c2c34)N(=O)O > 115664-51-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 315.32212 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(Cc1ccc(O)cc1)C(=O)O > 55520-40-6 > CCRIS > 0 > DR9900621 > DE VEER,I, MORISKE,HJ AND RUEDEN,H, PHOTOCHEMICAL DECOMPOSITION OFORGANIC COMPOUNDS IN WATER AFTER UV-IRRADIATION: INVESTIGATION OF POSITIVEMUTAGENIC EFFECTS, TOXICOL. LETT. 72(1-3):113-119, 1994 > 0 > 0 > 0 > 0 > 181.18854 > CV3 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 7.8063 4.1994 0.0000 C 0 0 7.8039 2.9994 0.0000 O 0 0 6.5030 2.2508 0.0000 C 0 0 5.4649 2.8526 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > COC(=O)C(CSCCBr)NC(=O)C > 77109-49-0 > CCRIS > 1 > . > ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987 > 0 > 1 > 0 > 1 > 284.17066 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > BrCC(=O)c1ccc(cc1)c2ccccc2 > 135-73-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 275.14054 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CC(=O)CC(=O)Nc1ccc(O)cc1 > 19213-10-6 > CCRIS > 0 > HOACETOAC > NOHMI,T, ISHIDATE,M,JR, HIRATSUKA,A AND WATABE,T, MECHANISM OFMETABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 193.19924 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -3.0862 0.5814 0.0000 O 0 0 -1.9263 0.8890 0.0000 C 0 0 -1.3605 2.3034 0.0000 C 0 0 -1.9802 3.6640 0.0000 C 0 0 -1.1180 4.9167 0.0000 C 0 0 0.3637 4.7955 0.0000 C 0 0 0.9968 3.3945 0.0000 C 0 0 0.1347 2.1822 0.0000 C 0 0 0.4715 0.7005 0.0000 C 0 0 1.7646 0.0000 0.0000 C 0 0 1.7646 -1.5491 0.0000 C 0 0 0.4715 -2.3034 0.0000 C 0 0 0.4715 -3.7987 0.0000 C 0 0 -0.8082 -4.5530 0.0000 C 0 0 -2.1014 -3.7987 0.0000 C 0 0 -3.3945 -4.5530 0.0000 C 0 0 -4.7012 -3.7987 0.0000 C 0 0 -4.7012 -2.3034 0.0000 C 0 0 -3.3945 -1.5356 0.0000 C 0 0 -2.1014 -2.3034 0.0000 C 0 0 -0.8082 -1.5356 0.0000 C 0 0 -0.8082 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 12 1 0 21 22 2 0 22 2 1 0 22 9 1 0 M END > O=C1c2ccccc2c3ccc4ccc5ccccc5c4c13 > 86854-03-7 > CCRIS > 0 > . > MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996 > 0 > 1 > 0 > 1 > 280.31937 > CV2 $$$$ SciTegic02060916132D 31 32 0 0 0 0 999 V2000 -2.3043 -16.9896 0.0000 C 0 0 -2.5243 -15.8099 0.0000 O 0 0 -1.3848 -14.8332 0.0000 C 0 0 -0.2530 -15.2322 0.0000 O 0 0 -1.6599 -13.3578 0.0000 C 0 0 -3.0743 -12.8559 0.0000 C 0 0 -3.2930 -11.6760 0.0000 C 0 0 -0.5203 -12.3812 0.0000 C 0 0 -0.7955 -10.9058 0.0000 C 0 0 -1.9272 -10.5068 0.0000 C 0 0 0.3441 -9.9291 0.0000 C 0 0 0.0690 -8.4537 0.0000 C 0 0 -1.0628 -8.0547 0.0000 C 0 0 1.2085 -7.4770 0.0000 C 0 0 0.9334 -6.0016 0.0000 C 0 0 2.0729 -5.0250 0.0000 C 0 0 1.7978 -3.5496 0.0000 C 0 0 0.6661 -3.1506 0.0000 C 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0691 -2.9718 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 1.9175 2.2274 0.0000 O 0 0 -0.1890 1.1690 0.0000 C 0 0 -0.9413 -0.1296 0.0000 C 0 0 -2.1413 -0.1286 0.0000 O 0 0 0.6092 0.0290 0.0000 N 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 5 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 21 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 24 29 1 0 29 30 1 0 30 21 1 0 30 31 2 0 M END > COC(=O)C(=CC)C=C(C)C=C(C)C=CC=C(C)C(=O)C12OC1C(O)(CCO)NC2=O > 79748-81-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 431.47885 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 4 1 0 13 14 2 0 M END > CC(=O)N1CNC(=O)N(C(=O)C)C1=O > 123098-37-3 > CCRIS > 0 > . > EL-TERRAS,A, BRAUN,R, STENZ,E AND SCHUSTER,G, MUTAGENICITY OFANTIVIRAL SUBSTANCES OF NUCLEOBASE ANALOG TYPE IN SALMONELLA TYPHIMURIUMEMPLOYING METABOLIC > 0 > 0 > 0 > 0 > 199.16406 > CV1 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 6.9443 -7.9842 0.0000 C 0 0 7.8097 -7.4831 0.0000 C 0 0 9.1097 -8.2315 0.0000 C 0 0 10.4078 -7.4798 0.0000 C 0 0 10.4059 -5.9798 0.0000 C 0 0 9.1059 -5.2315 0.0000 C 0 0 9.1043 -4.0315 0.0000 C 0 0 7.8078 -5.9831 0.0000 N 0 0 6.5055 -5.2370 0.0000 C 0 0 5.2078 -5.9909 0.0000 C 0 0 3.9056 -5.2449 0.0000 C 0 0 2.6078 -5.9988 0.0000 C 0 0 1.5672 -5.4012 0.0000 O 0 0 2.6109 -7.4996 0.0000 C 0 0 1.3134 -8.2523 0.0000 C 0 0 1.3165 -9.7523 0.0000 C 0 0 2.6171 -10.4996 0.0000 C 0 0 3.9146 -9.7469 0.0000 C 0 0 3.9115 -8.2469 0.0000 C 0 0 2.6040 -4.4980 0.0000 C 0 0 3.9012 -3.7447 0.0000 C 0 0 3.8973 -2.2447 0.0000 C 0 0 2.5964 -1.4980 0.0000 C 0 0 1.2993 -2.2513 0.0000 C 0 0 1.3031 -3.7513 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CC1CCCC(C)N1CCCC(O)(c2ccccc2)c3ccccn3 > 61477-94-9 > CCRIS > 0 > PIRMENOL;PIRMENHCL > CIARAVINO,V, KROPKO,ML, KRISHNA,G, MONTEITH,DK AND THEISS,JC,GENOTOXICITY ASSESSMENT OF PIRMENOL A NEW ANTIARRHYTHMIC DRUG, MUTAT. RES.280(3): 205-214, 1992 > 0 > 0 > 0 > 0 > 338.4864 > CV3 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.7576 0.0000 C 0 0 -6.4994 -1.9576 0.0000 N 0 0 -9.0998 3.7409 0.0000 N 0 0 -10.1382 3.1394 0.0000 O 0 0 -9.1020 4.9409 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 3 0 19 24 1 0 24 25 2 0 24 26 1 0 M END > OCCN(CCO)c1ccc(cc1)N=Nc2ccc(cc2C#N)N(=O)O > 54567-09-8 > CCRIS > 1 > . > ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994 > 0 > 1 > 0 > 0 > 357.36386 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -3.8685 1.3662 0.0000 Cl 0 0 -2.8315 0.7623 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 0.7442 -1.6517 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9416 -2.3838 0.0000 O 0 0 2.9404 0.0000 0.0000 C 0 0 2.2507 1.3976 0.0000 N 0 0 0.7805 1.6880 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 -1.1882 3.3930 0.0000 C 0 0 -1.6738 4.8122 0.0000 C 0 0 -0.6875 5.9424 0.0000 C 0 0 0.7844 5.6533 0.0000 C 0 0 1.2700 4.2341 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 11 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Clc1ccc2NC(=O)CN=C(c3ccccc3)c2c1 > 1088-11-5 > CCRIS > 0 > NORDAZEPA > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 0 > 0 > 0 > 0 > 270.71364 > CV5 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 M END > CCCCCCCCCCCCCC=C > 13360-61-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 210.3987 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 2.3396 3.5967 0.0000 O 0 0 0.2613 3.5999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cccc2cccc(c12)N(=O)O > 90745-27-0 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 0 > 0 > 0 > 189.21054 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 S 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 S 0 0 5.2000 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > NC(=S)NNC(=S)N > 142-46-1 > VITIC > 0 > DTHIOBIUR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.22584 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > ONc1ccc(cc1)N=Nc2ccccc2 > 6530-27-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 213.23524 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 -13.4803 -0.5548 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -12.4441 -2.3564 0.0000 C 0 0 -13.4822 -1.7547 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -4.6442 -2.3706 0.0000 O 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 M END > CC(C)(C)CCCCCC(=O)OCC1CO1 > NOCAS_M259 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 228.32786 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 2 0 11 2 1 0 M END > Nc1nc(O)c2[nH]nnc2n1 > 134-58-7 > CCRIS > 0 > AZAGUANIN > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 152.11416 > CV5 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.1327 5.8492 0.0000 C 0 0 -10.3993 3.0007 0.0000 C 0 0 -11.4367 3.6040 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 M END > CCCCOc1ccc(cn1)N=Nc2ccc(cc2)N(CC)CC > 59405-72-0 > CCRIS > 1 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 0 > 0 > 0 > 1 > 326.43593 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 7 2 0 16 10 1 0 M END > CCCC(=O)Nc1snc2cc(Cl)ccc12 > 98447-34-8 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 254.73584 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 -3.8990 -0.7508 0.0000 O 0 0 -5.1988 -1.5013 0.0000 C 0 0 -6.4990 -0.7517 0.0000 C 0 0 -7.9199 -0.7953 0.0000 C 0 0 -7.1680 0.5027 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 M END > ON(=O)c1cccc(c1)S(=O)(=O)OCC2CO2 > 115314-17-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 261.25174 > CV3 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 N 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 5.1873 -7.5117 0.0000 C 0 0 6.2253 -8.1139 0.0000 O 0 0 4.1470 -8.1099 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 M END > NC(CCC(=O)Nc1ccc(cc1)N(=O)O)C(=O)O > 7300-59-6 > CCRIS > 0 > . > KEREN,R AND STARK,AA, GAMMA-GLUTAMYL TRANSPEPTIDASE-DEPENDENTMUTAGENICITY AND CYTOTOXICITY OF GAMMA-GLUTAMYL DERIVATIVES: A MODEL FORBIOCHEMICAL TARGETING OF CHEMOTHERAPEUTIC AGENTS, ENVIRON. MOL. MUT AGEN.32(4):377-386, 1998 > 0 > 1 > 0 > 0 > 269.2539 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 8 1 0 20 21 2 0 21 4 1 0 M END > OC(=O)c1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 > 478-43-3 > VITIC > 1 > RHEIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 284.22041 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > CCCCCC > 110-54-3 > VITIC > 0 > HEXANE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 86.17536 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.5627 3.6028 0.0000 O 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 4 1 0 17 8 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1cccc2nc3cccc(c3nc12)N(=O)O > 58718-48-2 > CCRIS > 1 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 0 > 274.23219 > CV1 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -3.8818 3.9381 0.0000 Cl 0 0 -4.2466 2.7949 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 15 18 2 0 18 7 1 0 18 11 1 0 M END > ClCc1ccc2c3cccc4cccc(c2c1)c34 > 103393-72-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 250.72224 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 M END > OCC(Cl)Cl > 598-38-9 > EPA3 > 1 > DICLETHAN > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 114.95856 > CV4 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8917 2.2500 0.0000 N 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 4 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 3 1 0 21 16 1 0 M END > CCc1c2C3NC3c4ccccc4c2cc5ccccc15 > 159714-86-0 > CCRIS > 1 > . > GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994 > 0 > 1 > 0 > 1 > 271.35568 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 N 0 0 -6.2352 0.9050 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 S 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 15 9 1 0 15 16 2 3 16 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 13 19 1 0 M END > CN(C)c1ccc2N=C3C=C(C)C(=CC3=Sc2c1)N > 92-31-9 > EPA1 > 1 > TOLONIUCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 271.38057 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 1.2327 5.1147 0.0000 C 0 0 2.4327 5.1232 0.0000 C 0 0 3.0250 6.1668 0.0000 O 0 0 3.1918 3.8285 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 17 1 0 17 5 1 0 17 18 1 0 M END > CC(=O)Nc1nc2c3cccnc3ccc2n1C > 108529-37-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.26058 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3238 -0.1256 0.0000 C 0 0 -1.2708 -1.9497 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 2 1 0 M END > CC1=CC(=O)CC(C)(C)C1 > 78-59-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 138.20686 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 5.2000 -1.2000 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > NC(CCC(=O)O)C(=O)O > 6382-01-0 > EPA1 > 0 > GLUTAMATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 147.12926 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.8632 3.4731 0.0000 Cl 0 0 3.8627 2.2731 0.0000 C 0 0 2.5631 1.5224 0.0000 C 0 0 2.5625 0.0216 0.0000 N 0 0 3.8637 -0.7263 0.0000 C 0 0 5.1625 0.0258 0.0000 C 0 0 6.2029 -0.5722 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 P 0 0 1.2696 -1.9496 0.0000 O 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 8 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > ClCCN(CCCl)P1(=O)OCCCN1CCCl > 22089-22-1 > CCRIS > 1 > TROFOSFAM > OESCH-BARTLOMOWICZ,B, VOGEL,S, ARENS,HJ AND OESCH,F, MODULATION OF THECONTROL OF MUTAGENIC METABOLITES DERIVED FROM CYCLOPHOSPHAMIDE AND IFOSFAMIDE BYSTIMULATION OF PROTEIN KINASE A, MUTAT. RES. 232(2 ):305-312, 1990 > 0 > 1 > 0 > 1 > 323.58418 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -1.2461 5.8665 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.3243 5.8754 0.0000 O 0 0 -2.2935 3.7700 0.0000 O 0 0 -0.9971 3.0138 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 3.3606 -2.8684 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 11 14 2 0 14 15 1 0 15 16 2 0 16 6 1 0 16 10 1 0 M END > CC(=O)OCc1cocc2c(C=O)ccc12 > 18234-46-3 > EPA1 > 1 > BALDRINAL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 218.2054 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 M END > CC(C)(Br)C(Br)CCl > 111712-51-7 > CCRIS > 0 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 1 > 0 > 1 > 264.38596 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 4.4262 -2.2855 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 6.4347 -1.0783 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 2 0 M END > Cc1ccccc1c2oc3ccccc3n2 > 32959-60-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 209.24324 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -3.1100 4.9368 0.0000 C 0 0 -2.9551 3.7468 0.0000 O 0 0 -1.5700 3.1700 0.0000 C 0 0 -0.3000 4.0900 0.0000 C 0 0 1.0900 3.4300 0.0000 C 0 0 1.1900 1.8600 0.0000 C 0 0 2.5400 1.1200 0.0000 C 0 0 2.5400 -0.4100 0.0000 C 0 0 1.2200 -1.1000 0.0000 C 0 0 1.1300 -2.6500 0.0000 C 0 0 -0.2600 -3.3200 0.0000 C 0 0 -1.5100 -2.3700 0.0000 C 0 0 -2.6138 -2.8408 0.0000 O 0 0 -1.3100 -0.8300 0.0000 C 0 0 -2.2900 0.3800 0.0000 O 0 0 -1.3700 1.6100 0.0000 C 0 0 0.0000 1.0500 0.0000 C 0 0 0.0000 -0.2800 0.0000 C 0 0 0.0000 -1.7400 0.0000 C 0 0 1.9400 -2.3100 0.0000 C 0 0 3.5600 -1.4900 0.0000 N 0 0 4.7404 -1.7060 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 3 1 0 16 17 2 0 17 6 1 0 17 18 1 0 18 9 1 0 18 14 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 8 1 0 21 22 1 0 M END > COc1ccc2CC3C4C=CC(O)C5Oc1c2C45CCN3C > 52-28-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 299.36423 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 M END > CN(Cc1ccccc1)N=O > 937-40-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 150.1778 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -0.0027 -4.4953 0.0000 O 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 17 18 1 0 18 4 1 0 18 19 2 0 19 7 1 0 19 20 1 0 20 10 1 0 20 14 2 0 M END > ON(=O)c1ccc2ccc3cccc4C5OC5c1c2c34 > NOCAS_M173 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 265.26343 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 F 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -3.9034 4.9484 0.0000 F 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 F 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 10 1 0 M END > Nc1c(F)cc(cc1F)c2cc(F)c(N)c(F)c2 > 42794-87-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 256.19893 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -0.2261 8.0914 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -4.9025 8.1191 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 16 1 0 M END > Cc1cc(C)cc(c1)N=Nc2c(O)ccc3ccccc23 > 85-82-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 276.33244 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 2.3421 -3.1476 0.0000 O 0 0 1.3070 -5.2502 0.0000 C 0 0 2.6078 -5.9988 0.0000 N 0 0 3.9571 -5.3730 0.0000 C 0 0 4.9646 -6.4842 0.0000 C 0 0 4.2192 -7.7859 0.0000 C 0 0 2.7509 -7.4791 0.0000 C 0 0 1.8571 -8.2799 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 2 0 M END > Cc1cccc(C)c1NC(=O)CN2CCCC2=O > 77191-36-7 > EPA1 > 0 > DM-9384 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 246.30492 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 5.4608 1.3502 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 2 0 2 11 1 0 M END > CC(=CCCC(C)(O)C=C)C > NOCAS_M381 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 154.24932 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Cl 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 8 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 M END > CC(=O)Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl > 91575-28-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 309.19046 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.9009 -2.6212 0.0000 C 0 0 5.9025 -1.4212 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 N 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 0.7316 -2.9221 0.0000 O 0 0 1.7765 -3.5123 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc2nc3occc3c(OC)c2c1 > 2221-41-2 > EPA1 > 1 > DR0032852 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 229.23133 > CV2 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 S 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.4920 -5.2654 0.0000 N 0 0 7.7894 -6.0199 0.0000 C 0 0 8.8309 -5.4239 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 0.2552 -3.1461 0.0000 O 0 0 1.2883 -4.9494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 12 20 1 0 20 21 2 0 20 22 1 0 M END > CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O > 22008-60-2 > CCRIS > 0 > . > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 324.3953 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 12 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > c1ccc2c(c1)ccc3cc4c(ccc5ccccc45)cc23 > 53-70-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 278.34656 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.5019 3.8721 0.0000 C 0 0 -6.8378 2.7201 0.0000 C 0 0 -8.0036 2.4354 0.0000 O 0 0 -5.7998 1.6362 0.0000 O 0 0 -4.3418 1.9923 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > CC(=O)OCc1ccc2ccc3cccc4ccc1c2c34 > 105708-79-0 > CCRIS > 1 > . > SURH,YJ, BLOMQUIST,JC, > 0 > 1 > 0 > 1 > 274.31325 > CV4 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 1.2990 3.7500 0.0000 N 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 4 13 1 0 13 14 1 0 14 15 1 0 15 1 1 0 15 13 1 0 M END > C1Cc2c(ccc3cccnc23)C4OC14 > 113163-23-8 > CCRIS > 0 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 0 > 0 > 1 > 197.23253 > CV4 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1 2 3 0 M END > C#N > 151-50-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 27.02534 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.0388 -3.6015 0.0000 C 0 0 1.0394 -3.6005 0.0000 C 0 0 0.0006 -4.2008 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 7 14 1 0 14 15 2 0 14 16 1 0 4 17 1 0 17 18 2 0 17 19 1 0 M END > COc1c(c(C)c(cc1C(C)(C)C)N(=O)O)N(=O)O > 83-66-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 272.2976 > CV2 $$$$ SciTegic02060916132D 71 78 0 0 0 0 999 V2000 -8.8419 5.8566 0.0000 N 0 0 -7.8028 5.2564 0.0000 C 0 0 -7.8030 3.7564 0.0000 C 0 0 -6.5041 3.0062 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -3.9067 3.0027 0.0000 N 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 N 0 0 5.1872 3.7556 0.0000 C 0 0 5.1872 5.2557 0.0000 C 0 0 6.4863 6.0057 0.0000 C 0 0 7.7853 5.2557 0.0000 C 0 0 9.0866 6.0035 0.0000 N 0 0 10.3853 5.2513 0.0000 C 0 0 10.3802 3.7512 0.0000 C 0 0 11.6767 2.9968 0.0000 C 0 0 12.9783 3.7423 0.0000 C 0 0 12.9834 5.2423 0.0000 C 0 0 11.6870 5.9967 0.0000 C 0 0 11.6922 7.4976 0.0000 S 0 0 12.7331 8.0946 0.0000 O 0 0 10.6548 8.1008 0.0000 O 0 0 11.6958 8.6975 0.0000 O 0 0 14.2770 2.9901 0.0000 N 0 0 15.5783 3.7379 0.0000 N 0 0 16.8770 2.9857 0.0000 C 0 0 18.1921 3.7310 0.0000 C 0 0 18.1983 4.9310 0.0000 O 0 0 19.4868 2.9793 0.0000 C 0 0 20.7849 3.7250 0.0000 C 0 0 22.0796 2.9733 0.0000 C 0 0 22.0761 1.4760 0.0000 C 0 0 20.7780 0.7304 0.0000 C 0 0 19.4833 1.4821 0.0000 C 0 0 18.1851 0.7364 0.0000 C 0 0 16.8722 1.4881 0.0000 C 0 0 15.5707 0.7410 0.0000 S 0 0 15.5668 -0.4590 0.0000 O 0 0 14.5332 1.3440 0.0000 O 0 0 14.5296 0.1442 0.0000 O 0 0 23.3827 3.7180 0.0000 N 0 0 24.6796 2.9628 0.0000 N 0 0 25.9826 3.7075 0.0000 C 0 0 25.9862 5.2076 0.0000 C 0 0 27.2870 5.9545 0.0000 C 0 0 28.5843 5.2014 0.0000 C 0 0 29.6249 5.7990 0.0000 N 0 0 28.5808 3.7015 0.0000 C 0 0 27.2800 2.9545 0.0000 C 0 0 27.2772 1.7545 0.0000 N 0 0 7.7853 3.7557 0.0000 C 0 0 6.4863 3.0057 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -5.2047 5.2560 0.0000 C 0 0 -4.1654 5.8559 0.0000 N 0 0 -6.5036 6.0062 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 25 32 1 0 32 33 2 3 33 34 1 0 34 35 2 0 35 36 1 0 35 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 42 43 1 0 43 44 2 0 44 34 1 0 44 45 1 0 45 46 2 0 45 47 2 0 45 48 1 0 39 49 1 0 49 50 2 3 50 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 54 56 1 0 56 57 2 0 57 51 1 0 57 58 1 0 20 59 1 0 59 60 2 0 60 17 1 0 14 61 2 0 61 62 1 0 61 63 1 0 63 11 1 0 63 64 2 0 64 8 1 0 13 65 1 0 65 66 2 0 65 67 2 0 65 68 1 0 5 69 1 0 69 70 1 0 69 71 2 0 71 2 1 0 M END > Nc1ccc(N=Nc2ccc3cc(c(N=Nc4ccc(Nc5ccc(cc5S(=O)(=O)O)N=Nc6c(O)c7cc(ccc7cc6S(=O)(=O)O)N=Nc8ccc(N)cc8N)cc4)c(O)c3c2)S(=O)(=O)O)c(N)c1 > 6473-13-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 1018.0242 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 Cl 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 Cl 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 4 1 0 21 22 1 0 M END > ON(=O)c1c(Cl)c(Cl)c2Oc3c(Cl)c(Cl)ccc3Oc2c1Cl > 101126-65-2 > CCRIS > 1 > . > DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986 > 0 > 0 > 0 > 0 > 403.42945 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -0.2470 5.8459 0.0000 Br 0 0 -2.5848 6.0040 0.0000 C 0 0 -2.5806 7.2040 0.0000 Br 0 0 -3.8864 5.2585 0.0000 C 0 0 -3.8915 3.7585 0.0000 C 0 0 -4.9329 3.1621 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 7 1 0 14 15 1 0 5 16 1 0 16 17 1 0 16 18 2 0 18 2 1 0 M END > Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1 > 32534-81-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 564.6875 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > CCc1ccccc1N(=O)O > 612-22-6 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 153.17844 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > ClC(C(=O)Cl)c1ccccc1 > 2912-62-1 > CCRIS > 1 > . > OHKUBO,T, GOTO,S, ENDO,O, HAYASHI,T, WATANABE,E AND ENDO,H,MUTAGENICITY OF CHLORINATED AROMATIC HYDROCARBONS CONTAINING OXYGEN, KANKYOKAGAKU 6(4):533-540, 1996 > 0 > 1 > 0 > 1 > 189.03864 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 11 2 1 0 M END > Nc1ccc(CC(=O)O)cc1 > 1197-55-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 151.16255 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > CCCSC(=O)Cl > 13889-92-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 138.61578 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CNC(=N)NN(=O)O > 4245-76-5 > GENETOX > 1 > . > PROC NATL ACAD SCI USA 72:5135-5139,1975 > 0 > 0 > 0 > 0 > 120.11052 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 7 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 M END > Oc1ccc2cc(ccc2c1N=Nc3ccccc3)S(=O)(=O)O > 1934-20-9 > EPA1 > 0 > DR0034249 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 328.34247 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 C 0 0 3.8999 -0.7576 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 2.8509 -5.8560 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5987 1.5004 0.0000 N 0 0 4.0196 1.4570 0.0000 C 0 0 3.2676 2.7548 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5987 -1.5004 0.0000 N 0 0 -4.0196 -1.4569 0.0000 C 0 0 -3.2676 -2.7548 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 10 14 1 0 14 15 2 0 14 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 18 1 0 17 21 1 0 21 9 1 0 21 22 2 0 16 23 1 0 M END > COC(COC(=O)N)C1=C(N2CC2)C(=O)C(=C(N3CC3)C1=O)C > 24279-91-2 > CCRIS > 1 > CARBOQUON > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 1 > 0 > 1 > 321.32845 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -1.1116 -4.7970 0.0000 C 0 0 -0.6545 -3.6875 0.0000 O 0 0 -1.5696 -2.4979 0.0000 C 0 0 -1.0000 -1.1200 0.0000 C 0 0 -2.4800 -0.7000 0.0000 O 0 0 -2.0600 0.7600 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -0.4127 1.5209 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 1.4800 -1.0500 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 4 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 4 1 0 M END > COCC12OOC1(C)c3ccccc3O2 > 128753-95-7 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 208.21058 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.2488 -8.6111 0.0000 Br 0 0 -1.3110 -7.8624 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 5 22 1 0 22 23 2 0 23 2 1 0 M END > Brc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1 > 126420-93-7 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 362.26244 > CV3 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1OCOCO1 > 110-88-3 > VITIC > 0 > TRIOXANE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 90.07793 $$$$ SciTegic02060916132D 52 56 0 0 0 0 999 V2000 2.6161 9.4225 0.0000 C 0 0 2.6117 8.2225 0.0000 C 0 0 1.3100 7.4772 0.0000 O 0 0 1.3044 5.9772 0.0000 C 0 0 0.0004 5.2342 0.0000 O 0 0 -1.2955 5.9911 0.0000 C 0 0 -2.5995 5.2481 0.0000 C 0 0 -2.6050 3.7481 0.0000 O 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 O 0 0 5.1929 -0.7441 0.0000 C 0 0 6.4942 -1.4919 0.0000 C 0 0 7.5325 -0.8904 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -7.8065 -3.7531 0.0000 O 0 0 -7.8054 -5.2540 0.0000 C 0 0 -9.1042 -6.0061 0.0000 C 0 0 -9.1033 -7.2061 0.0000 O 0 0 -6.5067 -1.5010 0.0000 C 0 0 -7.8044 -0.7470 0.0000 O 0 0 -7.8012 0.7539 0.0000 C 0 0 -9.0989 1.5079 0.0000 C 0 0 -9.0963 2.7079 0.0000 O 0 0 -5.2071 -0.7519 0.0000 C 0 0 -5.2030 3.7575 0.0000 C 0 0 -6.2444 3.1613 0.0000 O 0 0 -5.1976 5.2575 0.0000 C 0 0 -6.2346 5.8613 0.0000 O 0 0 -3.8958 6.0028 0.0000 C 0 0 -3.8915 7.2028 0.0000 O 0 0 2.6008 5.2225 0.0000 C 0 0 2.5964 4.0225 0.0000 O 0 0 3.9025 5.9678 0.0000 C 0 0 4.9396 5.3640 0.0000 O 0 0 3.9080 7.4677 0.0000 C 0 0 4.9494 8.0639 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 14 1 0 24 25 1 0 25 11 1 0 25 26 2 0 12 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 30 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 35 40 2 0 40 27 1 0 9 41 1 0 41 42 1 0 41 43 1 0 43 44 1 0 43 45 1 0 45 7 1 0 45 46 1 0 4 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 2 1 0 51 52 1 0 M END > CC1OC(OCC2OC(OC3=C(Oc4cc(OCCO)cc(O)c4C3=O)c5ccc(OCCO)c(OCCO)c5)C(O)C(O)C2O)C(O)C(O)C1O > 7085-55-4 > CCRIS > 0 > . > MARZIN,D, VO PHI,H, OLIVIER,P AND SAUZIERES,J, STUDY OF MUTAGENICACTIVITY OF TROXERUTIN, A FLAVONOID DERIVATIVE, TOXICOL. LETT. 35(2-3):297-305,1987 > 0 > 1 > 0 > 1 > 742.67518 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Cc1ccc2c(C)c3ccccc3c(C)c2c1 > 63018-94-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 220.30893 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > Nc1snc2ccc(cc12)N(=O)O > 14346-19-1 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 197.21437 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 5.3295 -0.7115 0.0000 C 0 0 4.2904 -0.1114 0.0000 C 0 0 2.9901 -0.8608 0.0000 C 0 0 1.6900 -0.1100 0.0000 C 0 0 1.6900 1.3200 0.0000 C 0 0 0.4300 2.0400 0.0000 C 0 0 0.4279 3.2400 0.0000 O 0 0 -0.8200 1.3200 0.0000 C 0 0 -2.0900 2.0400 0.0000 C 0 0 -3.3400 1.3200 0.0000 C 0 0 -3.3400 -0.1100 0.0000 C 0 0 -4.3672 0.5104 0.0000 C 0 0 -3.3080 -1.3096 0.0000 C 0 0 -2.0900 -0.8200 0.0000 O 0 0 -0.8200 -0.1100 0.0000 C 0 0 -0.8241 -1.3100 0.0000 O 0 0 0.4300 -0.8200 0.0000 C 0 0 0.4280 -2.0200 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 14 15 1 0 15 8 1 0 15 16 1 0 15 17 1 0 17 4 1 0 17 18 2 0 M END > CC=CC1=CC(=O)C23CC2C(C)(C)OC3(O)C1=O > 81407-76-3 > CCRIS > 1 > . > STADLER,M, ANKE,H AND STERNER,O, METABOLITES WITH NEMATICIDAL ANDANTIMICROBIAL ACTIVITIES FROM THE ASCOMYCETE LACHNUM PAPYRACEUM (KARST.) KARST.V. PRODUCTION, ISOLATION AND BIOLOGICAL ACTIVITIES OF BR OMINE-CONTAININGMYCORRHIZIN AND LACHNUMON DERIVATIVES AND FOUR ADDITIONAL NEW BIOACTIVEMETABOLITES, J. ANTIBIOT. 48(2):149-153, 1995 > 0 > 0 > 0 > 0 > 248.27444 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 M END > FC(F)(F)C(Cl)Br > NOCAS_M470 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 197.38154 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > NCCNCCNCCN > 112-24-3 > VITIC > 1 > TRIENTINE;TRIENTHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 146.23391 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccccc2 > 60-11-7 > VITIC > 1 > DIMEAMINO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 225.289 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -2.5546 6.9627 0.0000 C 0 0 -1.9775 5.9106 0.0000 N 0 0 -2.7559 4.6283 0.0000 C 0 0 -2.0346 3.3131 0.0000 C 0 0 -0.5312 3.2789 0.0000 N 0 0 0.2434 4.5624 0.0000 C 0 0 -0.4779 5.8776 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 1.6490 1.9290 0.0000 N 0 0 2.5823 0.7000 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 6.2657 0.4437 0.0000 Cl 0 0 4.7913 -1.3067 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 0.8711 -1.3689 0.0000 N 0 0 -0.4667 -0.7156 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 8 1 0 23 18 1 0 M END > CN1CCN(CC1)C2=Nc3cc(Cl)ccc3Nc4ccccc24 > 5786-21-0 > CCRIS > 0 > CLOZAPINE > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 1 > 0 > 0 > 0 > TRAIN > 326.82326 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 -8.2803 -0.5643 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 M END > C=CCCCCC1CO1 > NOCAS_M288 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 126.19616 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > NCCCN > 109-76-2 > VITIC > 0 > DIAMPRO13 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 74.1249 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > C1CC=C2C(C1)CCc3ccccc23 > 62690-96-4 > CCRIS > 1 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 0 > 184.27684 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cc(C)c(cc1N(=O)O)N(=O)O > 616-72-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 200.19188 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 Cl 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 M END > ClCc1ccccc1CCl > 612-12-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 175.05512 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 1.8365 -3.7777 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 3.3615 1.3842 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 13 15 1 0 M END > Cn1cnc(c1c2ccccc2)N(=O)O > 111380-10-0 > CCRIS > 0 > . > EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988 > 0 > 0 > 0 > 0 > 205.21324 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 4 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 M END > Cc1cc2Cc3ccccc3c2cc1C > 4612-63-9 > CCRIS > 0 > . > LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985 > 0 > 1 > 0 > 0 > 194.27166 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9984 -2.5577 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 7 15 2 0 15 3 1 0 M END > O=Nc1ccc2c(Cc3ccccc23)c1 > 2508-20-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 195.21666 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.9017 3.7496 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -5.2086 5.9951 0.0000 C 0 0 -6.5051 5.2406 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 -5.1983 2.9951 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > Cc1ccc2C(=O)c3ccccc3C(=O)c2c1Nc4ccccc4 > 4947-27-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 313.34929 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 5 14 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc(Oc2ccc(N)cc2)cc1 > 101-80-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 200.23648 > CV2 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 1.8698 -2.3902 0.0000 O 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 0.8068 3.7185 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 22 24 1 0 24 12 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 8 1 0 28 11 1 0 28 29 1 0 M END > CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C > 81-25-4 > CCRIS > 1 > . > WATABE,J AND BERNSTEIN,H, THE MUTAGENICITY OF BILE ACIDS USING AFLUCTUATION TEST, MUTAT. RES. 158(1-2):45-51, 1985 > 0 > 0 > 0 > 0 > 408.5714 > CV4 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.2716 2.7526 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 M END > Cc1ccc(cc1)C2CO2 > 13107-39-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 134.1751 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 3 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 2 1 0 18 13 1 0 M END > Oc1c2C(=N)CCC(=N)c2c(O)c3ccccc13 > 81-63-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 240.25727 > CV5 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 N 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 1 1 0 14 9 1 0 M END > C1CN2=CC=CC=C2C3=CC=CC=N13 > 6385-62-2 > CCRIS > 0 > DIQUAT;DIQUADIBR > WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTATION AMONG FOUR STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638, ANDESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101: COLLABOR ATIVE STUDY II, MUTAT.RES. 412(1):17-31, 1998 > 0 > 1 > 0 > 0 > 186.25296 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > OC(=O)c1cccnc1 > 59-67-6 > EPA1 > 0 > BETAINNIC;DR9509392;CUNICOTIN;HISTAMNIC;LINICOTIN;NICOTALDE;NICOTINBI;NICOTINMG;NICOTINOL;NICOTINZN;NICOTINAT;NICOTOLNI;NICOTINNA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 123.1094 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 C 0 0 1.5649 -2.1026 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 7.7999 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 12 15 1 0 M END > CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl > 2303-16-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 270.21908 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.1346 -2.9835 0.0000 O 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 0.0882 -4.4161 0.0000 O 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > OC1C(O)c2cc3ccccc3c4ccc5cccc1c5c24 > 37571-88-3 > GENETOX > 1 > . > MUTAT RES 168:69-240,1986 > 0 > 1 > 0 > 1 > 286.32395 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > NC(CSC=CCl)C(=O)O > 115453-71-9 > CCRIS > 1 > . > VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FO RMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988 > 0 > 0 > 0 > 0 > 181.64052 > CV2 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.1346 -2.9835 0.0000 O 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > Oc1cc2cc3ccccc3c4ccc5cccc1c5c24 > 37574-48-4 > GENETOX > 1 > . > MUTAT RES 168:69-240,1986 > 0 > 1 > 0 > 1 > 268.30867 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > O=C1NNC(=O)c2ccccc12 > 1445-69-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 162.14544 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2c(ccc3ccccc23)c1 > 17024-18-9 > CCRIS > 1 > . > WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES , MUTAT. RES.394(1-3):103-112, 1997 > 0 > 1 > 0 > 0 > 225.24263 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -3.0612 3.3275 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -4.3376 1.3839 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 -5.3914 -0.5742 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 6 1 0 16 17 2 0 17 9 1 0 17 12 1 0 4 18 1 0 M END > CN1CC(=CC2C1Cc3c[nH]c4cccc2c34)C > 548-42-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 238.32752 > CV2 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 6.4096 -2.2264 0.0000 O 0 0 5.3800 -1.6100 0.0000 C 0 0 5.4100 0.0000 0.0000 C 0 0 4.0900 0.6500 0.0000 C 0 0 2.8700 -0.1400 0.0000 C 0 0 1.5200 0.6100 0.0000 C 0 0 1.5200 2.0800 0.0000 C 0 0 0.2700 2.7900 0.0000 C 0 0 -0.9900 2.0400 0.0000 C 0 0 -2.2400 2.7900 0.0000 C 0 0 -3.5500 2.0400 0.0000 C 0 0 -3.5500 0.5600 0.0000 C 0 0 -4.7600 -0.1400 0.0000 C 0 0 -4.7600 -1.6500 0.0000 C 0 0 -3.5000 -2.3100 0.0000 C 0 0 -2.2000 -1.6100 0.0000 C 0 0 -0.9400 -2.3100 0.0000 C 0 0 0.3100 -1.5700 0.0000 C 0 0 2.8700 -1.5700 0.0000 C 0 0 4.1300 -2.3100 0.0000 C 0 0 0.3100 -0.1000 0.0000 C 0 0 -0.9900 0.6100 0.0000 C 0 0 -2.2400 -0.1400 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 5 1 0 19 20 2 0 20 2 1 0 18 21 2 0 21 6 1 0 21 22 1 0 22 9 1 0 22 23 2 0 23 12 1 0 23 16 1 0 M END > Oc1ccc2c3ccc4ccc5cccc6cc(c2c1)c3c4c56 > 99520-58-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 292.33007 > CV5 $$$$ SciTegic02060916132D 34 35 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 N 0 0 1.3070 5.2502 0.0000 C 0 0 2.6060 6.0003 0.0000 C 0 0 3.6452 5.4003 0.0000 Br 0 0 2.6060 7.5003 0.0000 C 0 0 1.3070 8.2503 0.0000 C 0 0 0.0079 7.5003 0.0000 C 0 0 0.0079 6.0003 0.0000 C 0 0 -1.2934 5.2527 0.0000 N 0 0 -2.3318 5.8542 0.0000 O 0 0 -1.2956 4.0527 0.0000 O 0 0 1.3039 9.7511 0.0000 N 0 0 0.2639 10.3497 0.0000 O 0 0 2.3421 10.3529 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 C 0 0 1.2938 -3.7562 0.0000 C 0 0 1.2891 -5.2570 0.0000 C 0 0 2.3260 -5.8609 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 15 17 1 0 12 18 1 0 18 19 2 0 18 20 1 0 5 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 21 26 1 0 26 27 2 0 27 3 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 28 32 1 0 32 33 1 0 33 34 2 0 M END > COc1cc(N=Nc2c(Br)cc(cc2N(=O)O)N(=O)O)c(NC(=O)C)cc1N(CC=C)CC=C > 51868-46-3 > CCRIS > 1 > . > UMBUZEIRO,GDA FREEMAN,HS WARREN,SH PALMA DE OLIVEIRA,D TEARO,YWATANABE,T AND CLAXTON,LD, THE CONTRIBUTION OF AZO DYES TO THE MUTAGENICACTIVITY OF THE CRISTAIS RIVER, CHEMOSPHERE 60(1):55-64, 2005 > 0 > 0 > 0 > 0 > 537.3638 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 14 9 1 0 M END > N1c2ccccc2Sc3ccccc13 > 92-84-2 > VITIC > 0 > PHENOTHIA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 199.27156 $$$$ SciTegic02060916132D 18 22 0 0 0 0 999 V2000 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.9228 0.8536 0.0000 C 0 0 -3.7624 2.0945 0.0000 C 0 0 -5.2585 1.9867 0.0000 C 0 0 -5.9133 0.6371 0.0000 C 0 0 -5.0719 -0.6047 0.0000 C 0 0 -3.5775 -0.4960 0.0000 C 0 0 -2.5085 -1.7165 0.0000 C 0 0 -2.3518 -3.2083 0.0000 C 0 0 -0.9815 -3.8184 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 1 1 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 13 1 0 M END > C1=Cc2ccc3c4ccccc4c5ccc1c2c35 > 193-54-4 > CCRIS > 1 > . > OTERO-LOBATO,MJ JENNESKENS,LW SEINEN,W, CYCLOPENTA[CD]FLUORANTHENEAND ITS PRECURSORS IN COMBUSTION EXHAUSTS: A SURVEY OF THEIR BACTERIALMUTAGENIC ACTIVITY, ENVIRON. MOL. MUTAGEN. 44(4):304-312, 200 4 > 0 > 1 > 0 > 0 > 226.27199 > CV2 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -6.5050 5.2446 0.0000 C 0 0 -7.8065 5.9905 0.0000 C 0 0 -9.1031 5.2364 0.0000 C 0 0 -9.0983 3.7364 0.0000 C 0 0 -7.7969 2.9905 0.0000 C 0 0 -10.4068 5.9800 0.0000 N 0 0 -11.7031 5.2236 0.0000 C 0 0 -12.7454 5.8181 0.0000 C 0 0 -10.4172 7.4808 0.0000 C 0 0 -11.4603 8.0742 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 M END > CCN(CC)c1ccc(cc1)c2ccc(cc2)c3ccc(cc3)N(CC)CC > 53693-66-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 372.54567 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > c1ccc2c(c1)ccc3nc4ccc5ccccc5c4cc23 > 224-42-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 279.33461 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > ON(=O)c1ccc(Br)cc1 > 586-78-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 204.02133 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > ClCCCl > 107-06-2 > VITIC > 1 > DR9800739 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 98.95916 > TRAIN $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0058 3.0010 0.0000 N 0 0 -1.2905 3.7573 0.0000 C 0 0 -1.2846 5.2581 0.0000 C 0 0 -2.5809 6.0145 0.0000 C 0 0 -2.5750 7.5153 0.0000 N 0 0 -3.8713 8.2716 0.0000 C 0 0 -3.8655 9.7724 0.0000 C 0 0 -4.9019 10.3772 0.0000 Cl 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 8 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 15 24 1 0 24 6 1 0 24 25 2 0 25 3 1 0 M END > COc1ccc2nc3cc(Cl)ccc3c(NCCCNCCCl)c2c1 > 17070-45-0 > EPA1 > 1 > ICR-191 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 378.29553 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 6.4370 6.4450 0.0000 C 0 0 6.0627 5.3049 0.0000 C 0 0 4.5939 4.9964 0.0000 N 0 0 3.5904 6.1125 0.0000 C 0 0 2.4163 5.8646 0.0000 C 0 0 4.1257 3.5705 0.0000 C 0 0 2.6569 3.2621 0.0000 C 0 0 2.1895 1.8383 0.0000 N 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -1.4675 -2.9228 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 -5.3776 1.9826 0.0000 Cl 0 0 -3.0570 2.1275 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 S 0 0 0.7849 1.3839 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 23 24 1 0 24 8 1 0 24 25 2 0 25 10 1 0 25 15 1 0 M END > CCN(CC)CCn1nc2ccc(C)c3c4ccc(Cl)cc4Sc1c23 > 43218-55-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 371.92677 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -5.1950 -1.5032 0.0000 O 0 0 -5.1933 -2.7032 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 13 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 3 1 0 17 18 1 0 18 19 1 0 M END > COc1cc2nc3ccccc3c(O)c2cc1OC > 86640-16-6 > CCRIS > 1 > . > TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996 > 0 > 1 > 0 > 1 > 255.26862 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 M END > CC(=C(Cl)C(=O)O)C=O > 215226-71-4 > CCRIS > 1 > . > FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998 > 0 > 1 > 0 > 1 > 148.5444 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 M END > OCCN1CCNCC1 > 103-76-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.18816 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 1.4975 -3.0485 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Cc1cc2ccccc2c3cc4ccccc4cc13 > 316-14-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 3 8 3 1 0 M END > O=CC1C=COC=C1 > 52748-34-2 > CCRIS > 0 > . > STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE A ND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996 > 0 > 0 > 0 > 0 > 110.11064 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 M END > CN(N)C=O > 758-17-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 74.08184 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > NC(=O)c1ccc(cc1)N(=O)O > 619-80-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 168.15002 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CCCC(=O)O > 107-92-6 > VITIC > 0 > BUTYRATE;JM-223;JM-229;JM-260;POLYVACCR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 88.10512 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 10.4024 -2.6841 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 14.0386 -0.8781 0.0000 O 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 2 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 13 1 0 19 20 1 0 19 21 1 0 M END > CC(=CCO)C=CC=C(C)C=CC1=C(C)CCCC1(C)C > 68-26-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 286.4516 > CV2 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2667 6.0029 0.0000 C 0 0 -1.2652 7.5002 0.0000 C 0 0 -2.5792 8.2501 0.0000 C 0 0 -3.8764 7.5027 0.0000 C 0 0 -5.1721 8.2526 0.0000 C 0 0 -6.4692 7.5052 0.0000 C 0 0 -6.4706 6.0079 0.0000 C 0 0 -5.1749 5.2580 0.0000 C 0 0 -3.8778 6.0054 0.0000 C 0 0 -2.5866 9.7509 0.0000 S 0 0 -1.5508 10.3568 0.0000 O 0 0 -3.6290 10.3454 0.0000 O 0 0 -2.5932 10.9509 0.0000 O 0 0 1.2964 2.9981 0.0000 S 0 0 2.3353 3.5988 0.0000 O 0 0 0.2570 3.5978 0.0000 O 0 0 1.2959 4.1981 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 23 18 1 0 17 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 9 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 7 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 M END > Oc1ccc2cc(cc(c2c1N=Nc3ccc(c4ccccc34)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O > 2611-82-7 > EPA1 > 0 > NEWCOCCIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 538.52755 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 9 1 0 M END > Cn1c2ccccc2c3cc(N)ccc13 > 61166-04-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 196.24778 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 M END > NC(=O)N=NC(=O)N > 123-77-3 > VITIC > 1 > DR9604115 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 116.07875 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CC(Cl)(Cl)N(=O)O > 594-72-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 145.9726 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -1.0413 -1.6571 0.0000 C 0 0 0.0000 -1.0607 0.0000 C 0 0 1.0412 -1.6573 0.0000 C 0 0 1.0607 0.0000 0.0000 C 0 0 0.0000 1.0607 0.0000 O 0 0 -1.0607 0.0000 0.0000 C 0 0 -2.2607 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 M END > CC1(C)COC1=O > 1955-45-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 1 > 100.11582 > TRAIN $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 5.1929 -0.7441 0.0000 N 0 0 6.4942 -1.4919 0.0000 C 0 0 7.7933 -0.7419 0.0000 C 0 0 9.0923 -1.4919 0.0000 C 0 0 9.0923 -2.9919 0.0000 C 0 0 7.7933 -3.7419 0.0000 C 0 0 6.4943 -2.9919 0.0000 C 0 0 10.3906 -3.7449 0.0000 C 0 0 11.4308 -3.1467 0.0000 O 0 0 10.3885 -5.2457 0.0000 N 0 0 11.6867 -5.9988 0.0000 C 0 0 11.6846 -7.4996 0.0000 C 0 0 12.9828 -8.2527 0.0000 C 0 0 12.9807 -9.7535 0.0000 C 0 0 14.0187 -10.3556 0.0000 O 0 0 11.9405 -10.3517 0.0000 O 0 0 12.9893 -5.2533 0.0000 C 0 0 14.0266 -5.8565 0.0000 O 0 0 12.9934 -4.0533 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 20 26 1 0 26 27 2 0 26 28 1 0 8 29 1 0 29 30 2 0 30 31 1 0 31 6 1 0 31 32 2 0 32 2 1 0 M END > Nc1nc(O)c2nc(CNc3ccc(cc3)C(=O)NC(CCC(=O)O)C(=O)O)cnc2n1 > 59-30-3 > EPA1 > 0 > FOLATENA;FOLATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 441.39745 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Nc1ccc(cc1N(=O)O)N(=O)O > 97-02-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 187.15336 > CV2 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > NCCNCCNCCNCCN > 112-57-2 > VITIC > 1 > COLESTIPO;COLESTHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 189.30172 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 N 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > Oc1ncc2ccc3cccc4ccc1c2c34 > 97284-34-9 > CCRIS > 0 > . > TANGA,MJ, MIAO,RM AND REIST,EJ, BACTERIAL MUTAGENICITY ANDCARCINOGENIC POTENTIAL OF SOME AZAPYRENE DERIVATIVES, MUTAT. RES. 172(1):11-17,1986 > 0 > 0 > 0 > 0 > 219.23805 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 6 18 1 0 18 19 2 0 19 3 1 0 M END > COc1ccc(C=Cc2ccc(cc2)N(=O)O)cc1 > 4648-33-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 257.28449 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.6150 8.1324 0.0000 C 0 0 -3.5785 7.5278 0.0000 N 0 0 -2.5368 8.1235 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 N 0 0 -0.9971 3.0138 0.0000 C 0 0 0.0446 3.6095 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 13 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CN(C)CCNC(=O)c1cccn2cc(nc12)c3ccccc3 > 131862-21-0 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 0 > 0 > 0 > 308.37759 > CV4 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 3.0163 -2.1439 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -1.5465 -1.4850 0.0000 C 0 0 -6.5574 0.2265 0.0000 O 0 0 -7.4722 -0.9633 0.0000 C 0 0 -7.0137 -2.0723 0.0000 O 0 0 -8.9601 -0.7669 0.0000 C 0 0 -9.8749 -1.9567 0.0000 O 0 0 -11.3628 -1.7603 0.0000 C 0 0 -12.2789 -2.9482 0.0000 C 0 0 -13.7656 -2.7489 0.0000 C 0 0 -14.3363 -1.3617 0.0000 C 0 0 -13.4204 -0.1738 0.0000 C 0 0 -11.9337 -0.3731 0.0000 C 0 0 -15.8234 -1.1592 0.0000 N 0 0 -16.3925 0.2296 0.0000 C 0 0 -17.8796 0.4320 0.0000 C 0 0 -18.3346 1.5424 0.0000 Cl 0 0 -16.7444 -2.3442 0.0000 C 0 0 -18.2313 -2.1401 0.0000 C 0 0 -18.9677 -3.0876 0.0000 Cl 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 6.2601 -0.1538 0.0000 O 0 0 4.1100 -1.2500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 5 1 0 14 9 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 24 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 27 31 1 0 31 32 1 0 32 33 1 0 6 34 1 0 34 2 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 2 1 0 M END > CC12CCC3C(CCC4CC(CCC34C)OC(=O)COc5ccc(cc5)N(CCCl)CCCl)C1CCC(=O)N2 > 72273-04-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 579.59806 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.8955 2.0810 0.0000 O 0 0 2.8908 1.4370 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > O=C1NS(=O)(=O)c2ccccc12 > 81-07-2 > VITIC > 0 > SACCHARIN;SACCHANH4;SACCHARCA;SACCHARIK;SACCHARNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 183.1845 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 S 0 0 -2.3238 -0.1256 0.0000 O 0 0 -1.2708 -1.9497 0.0000 O 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 2 1 0 M END > CC1CCOS(=O)(=O)O1 > 4426-50-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 152.16892 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccc(Cl)cc2 > 146795-38-2 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 284.71875 > CV1 $$$$ SciTegic02060916132D 26 25 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 15.5999 -1.2000 0.0000 O 0 0 16.8999 0.7500 0.0000 O 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 19.5029 2.2508 0.0000 C 0 0 20.5430 2.8494 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.4392 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC > NOCAS_M491 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 370.56647 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -3.0356 5.2314 0.0000 C 0 0 -4.0265 4.5546 0.0000 C 0 0 -5.1079 5.0747 0.0000 O 0 0 -3.9126 3.0581 0.0000 O 0 0 -2.5672 2.4015 0.0000 C 0 0 -1.2698 3.0916 0.0000 C 0 0 0.0000 2.4015 0.0000 C 0 0 0.0000 0.9937 0.0000 C 0 0 -1.2698 0.3036 0.0000 C 0 0 -1.2698 -1.0765 0.0000 C 0 0 0.0000 -1.7666 0.0000 C 0 0 1.1042 -1.0765 0.0000 C 0 0 1.1042 0.3036 0.0000 C 0 0 0.9974 1.4989 0.0000 C 0 0 2.2911 0.9937 0.0000 C 0 0 3.4781 0.3036 0.0000 C 0 0 3.4781 -1.0765 0.0000 C 0 0 2.2911 -1.6838 0.0000 C 0 0 1.7794 -2.7692 0.0000 C 0 0 3.8707 -1.7523 0.0000 C 0 0 4.4595 -0.7066 0.0000 O 0 0 4.4823 -2.7848 0.0000 O 0 0 -2.7880 -0.4969 0.0000 C 0 0 -4.1130 1.5458 0.0000 C 0 0 -5.0401 1.9206 0.0000 C 0 0 -2.5672 0.9937 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 12 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 9 23 1 0 23 24 1 0 24 5 1 0 24 25 2 0 9 26 1 0 26 5 1 0 M END > CC(=O)OC12CCC3C(CCC4C3(C)CCCC4(C)C(=O)O)(CC1=C)C2 > 51576-10-4 > CCRIS > 0 > . > PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) A ND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986 > 0 > 0 > 0 > 0 > 360.48707 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -10.1424 5.4030 0.0000 C 0 0 -9.1040 6.0044 0.0000 N 0 0 -9.1059 7.2044 0.0000 C 0 0 -7.8028 5.2564 0.0000 C 0 0 -6.5036 6.0062 0.0000 C 0 0 -5.2047 5.2560 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -6.5041 3.0062 0.0000 C 0 0 -7.8030 3.7564 0.0000 C 0 0 -3.9067 3.0027 0.0000 N 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc3ccccc3c2 > 613-65-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 275.34768 > CV5 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 M END > COO > 3031-73-0 > CCRIS > 1 > . > BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992 > 0 > -1 > 1 > 1 > 48.04126 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 6.2297 -5.4127 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 2 12 1 0 12 13 2 0 12 14 1 0 M END > NC(CSCc1ccccc1)C(=O)O > NOCAS_M317 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 211.28072 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 S 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 S 0 0 7.7999 -1.2000 0.0000 S 0 0 1.3000 1.9500 0.0000 S 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 2 10 1 0 M END > SC(=NC=CN=C(S)S)S > 9006-42-2 > CCRIS > 0 > . > SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985 > 0 > 0 > 0 > 0 > 210.36383 > CV5 $$$$ SciTegic02060916132D 146157 0 0 0 0 999 V2000 27.6725 -6.2812 0.0000 C 0 0 28.5202 -5.4317 0.0000 C 0 0 29.6795 -5.7414 0.0000 O 0 0 28.1297 -3.9826 0.0000 C 0 0 29.1920 -2.9224 0.0000 N 0 0 30.6415 -3.3113 0.0000 C 0 0 30.9513 -4.4706 0.0000 O 0 0 31.7038 -2.2511 0.0000 C 0 0 31.3940 -1.0918 0.0000 C 0 0 33.1533 -2.6400 0.0000 C 0 0 33.4632 -3.7993 0.0000 O 0 0 34.2156 -1.5798 0.0000 C 0 0 33.9058 -0.4205 0.0000 C 0 0 35.6652 -1.9688 0.0000 N 0 0 36.7274 -0.9085 0.0000 C 0 0 36.4176 0.2508 0.0000 O 0 0 38.1770 -1.2975 0.0000 C 0 0 39.2393 -0.2373 0.0000 N 0 0 38.8532 1.2130 0.0000 C 0 0 37.6945 1.5251 0.0000 O 0 0 39.9154 2.2733 0.0000 C 0 0 41.3632 1.8806 0.0000 N 0 0 42.4270 2.9381 0.0000 C 0 0 42.0432 4.3881 0.0000 N 0 0 40.5955 4.7808 0.0000 C 0 0 40.2884 5.9408 0.0000 N 0 0 39.5316 3.7233 0.0000 C 0 0 38.3734 4.0374 0.0000 C 0 0 43.8763 2.5482 0.0000 C 0 0 44.2659 1.0988 0.0000 C 0 0 45.7156 0.7106 0.0000 C 0 0 46.0271 -0.4483 0.0000 O 0 0 46.5638 1.5595 0.0000 N 0 0 44.9393 3.6078 0.0000 N 0 0 46.3886 3.2179 0.0000 C 0 0 47.4515 4.2775 0.0000 C 0 0 47.1424 5.4370 0.0000 N 0 0 48.9008 3.8876 0.0000 C 0 0 49.7507 4.7348 0.0000 O 0 0 49.2099 2.7281 0.0000 N 0 0 38.5645 -2.7473 0.0000 C 0 0 40.0146 -3.1344 0.0000 O 0 0 40.4052 -4.5835 0.0000 C 0 0 39.3440 -5.6438 0.0000 O 0 0 39.7316 -7.0929 0.0000 C 0 0 38.6676 -8.1514 0.0000 C 0 0 37.5091 -7.8386 0.0000 O 0 0 41.1803 -7.4818 0.0000 C 0 0 41.4903 -8.6410 0.0000 O 0 0 42.2414 -6.4216 0.0000 C 0 0 43.4004 -6.7327 0.0000 O 0 0 41.8539 -4.9725 0.0000 C 0 0 42.9135 -3.9097 0.0000 O 0 0 44.3640 -4.2949 0.0000 C 0 0 44.7526 -5.7438 0.0000 O 0 0 46.2015 -6.1318 0.0000 C 0 0 46.5872 -7.5823 0.0000 C 0 0 45.7376 -8.4297 0.0000 O 0 0 47.2620 -5.0710 0.0000 C 0 0 48.4212 -5.3814 0.0000 O 0 0 46.8736 -3.6222 0.0000 C 0 0 47.9325 -2.5586 0.0000 O 0 0 47.5418 -1.1095 0.0000 C 0 0 48.3884 -0.2591 0.0000 O 0 0 46.3821 -0.8011 0.0000 N 0 0 45.4246 -3.2342 0.0000 C 0 0 45.1139 -2.0751 0.0000 O 0 0 37.5037 -3.8091 0.0000 C 0 0 37.7509 -5.2757 0.0000 C 0 0 36.4131 -5.9540 0.0000 N 0 0 35.3545 -4.8913 0.0000 C 0 0 36.0381 -3.5561 0.0000 N 0 0 26.6801 -3.5937 0.0000 C 0 0 26.3703 -2.4343 0.0000 O 0 0 25.6179 -4.6539 0.0000 N 0 0 24.1683 -4.2649 0.0000 C 0 0 23.1060 -5.3251 0.0000 C 0 0 21.6565 -4.9362 0.0000 C 0 0 20.5096 -5.8831 0.0000 N 0 0 19.2535 -5.0631 0.0000 C 0 0 19.6452 -3.6152 0.0000 C 0 0 21.1434 -3.5402 0.0000 S 0 0 17.8512 -5.5976 0.0000 C 0 0 17.3706 -7.0000 0.0000 N 0 0 15.8712 -6.9575 0.0000 C 0 0 15.4483 -5.5184 0.0000 C 0 0 16.6863 -4.6714 0.0000 S 0 0 14.9541 -8.1423 0.0000 C 0 0 15.4090 -9.2527 0.0000 O 0 0 13.4668 -7.9410 0.0000 N 0 0 12.5482 -9.1278 0.0000 C 0 0 11.0609 -8.9266 0.0000 C 0 0 10.1422 -10.1134 0.0000 C 0 0 8.6550 -9.9122 0.0000 N 0 0 8.2001 -8.8017 0.0000 C 0 0 7.7363 -11.0990 0.0000 C 0 0 6.2490 -10.8977 0.0000 C 0 0 5.3303 -12.0845 0.0000 C 0 0 3.8431 -11.8833 0.0000 N 0 0 3.3882 -10.7728 0.0000 C 0 0 2.9244 -13.0701 0.0000 C 0 0 1.4376 -12.8711 0.0000 C 0 0 0.5219 -14.0591 0.0000 C 0 0 1.0929 -15.4462 0.0000 C 0 0 0.1741 -16.6330 0.0000 O 0 0 -1.3131 -16.4317 0.0000 C 0 0 -2.2318 -17.6185 0.0000 C 0 0 -3.7186 -17.4195 0.0000 C 0 0 -4.6344 -18.6075 0.0000 C 0 0 -4.0634 -19.9946 0.0000 C 0 0 -2.5767 -20.1937 0.0000 C 0 0 -1.6609 -19.0057 0.0000 C 0 0 2.5796 -15.6453 0.0000 C 0 0 3.1537 -17.0319 0.0000 O 0 0 4.6416 -17.2290 0.0000 C 0 0 5.2157 -18.6157 0.0000 C 0 0 6.7025 -18.8148 0.0000 C 0 0 7.2735 -20.2018 0.0000 C 0 0 6.3578 -21.3899 0.0000 C 0 0 4.8710 -21.1909 0.0000 C 0 0 4.3000 -19.8038 0.0000 C 0 0 3.4953 -14.4573 0.0000 C 0 0 5.9021 -13.4722 0.0000 N 0 0 5.1695 -14.4226 0.0000 C 0 0 7.3896 -13.6718 0.0000 C 0 0 8.3082 -12.4859 0.0000 C 0 0 9.7945 -12.6884 0.0000 C 0 0 10.3622 -14.0768 0.0000 C 0 0 11.8497 -14.2764 0.0000 O 0 0 12.7671 -13.0886 0.0000 C 0 0 14.2546 -13.2881 0.0000 C 0 0 15.1731 -12.1023 0.0000 C 0 0 16.6594 -12.3047 0.0000 C 0 0 17.2272 -13.6931 0.0000 C 0 0 16.3087 -14.8790 0.0000 C 0 0 14.8224 -14.6766 0.0000 C 0 0 9.4437 -15.2627 0.0000 C 0 0 10.0089 -16.6531 0.0000 O 0 0 9.0882 -17.8383 0.0000 C 0 0 9.6534 -19.2286 0.0000 C 0 0 8.7349 -20.4146 0.0000 C 0 0 9.3026 -21.8030 0.0000 C 0 0 10.7889 -22.0055 0.0000 C 0 0 11.7074 -20.8197 0.0000 C 0 0 11.1397 -19.4313 0.0000 C 0 0 7.9574 -15.0602 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 54 1 0 66 67 1 0 41 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 71 72 2 0 72 68 1 0 4 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 78 1 0 80 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 87 83 1 0 85 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 94 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 99101 1 0 101102 2 0 102103 1 0 103104 2 0 104105 1 0 105106 1 0 106107 1 0 107108 2 0 108109 1 0 109110 2 0 110111 1 0 111112 2 0 112107 1 0 104113 1 0 113114 1 0 114115 1 0 115116 1 0 116117 2 0 117118 1 0 118119 2 0 119120 1 0 120121 2 0 121116 1 0 113122 2 0 122101 1 0 98123 1 0 123124 1 0 123125 1 0 125126 2 0 126127 1 0 127128 2 0 128129 1 0 129130 1 0 130131 1 0 131132 2 0 132133 1 0 133134 2 0 134135 1 0 135136 2 0 136131 1 0 128137 1 0 137138 1 0 138139 1 0 139140 1 0 140141 2 0 141142 1 0 142143 2 0 143144 1 0 144145 2 0 145140 1 0 137146 2 0 146125 1 0 M END > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCC(N(C)c7ccc(OCc8ccccc8)c (OCc9ccccc9)c7)N(C)c%10ccc(OCc%11ccccc%11)c(OCc%12ccccc%12)c%10 > 88266-67-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 2060.30873 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 2 0 18 2 1 0 M END > Cc1ccc(C=Cc2ccc(cc2)N(=O)O)cc1 > 24325-70-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 241.28509 > CV3 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 2.6060 -2.9986 0.0000 C 0 0 3.9082 -3.7449 0.0000 C 0 0 3.9127 -4.9448 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 M END > OCCN(CCO)c1ccc(cc1O)N(=O)O > 59820-43-8 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 244.24443 > CV5 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -1.5627 3.6028 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.6410 -3.5995 0.0000 C 0 0 -1.5627 -3.6028 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 1 0 7 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 14 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 4 1 0 24 11 2 0 M END > CN(C)c1ccc(N(C)C)c2C(=O)c3c(O)ccc(O)c3C(=O)c12 > 69657-88-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 326.34651 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -1.3071 9.4503 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 1.2933 8.2481 0.0000 N 0 0 2.5920 7.4959 0.0000 C 0 0 3.6324 8.0938 0.0000 O 0 0 2.5899 6.2959 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 7 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 2 0 24 14 1 0 M END > CC(=O)Nc1cc(ccc1C)N=Nc2ccc(C)c(NC(=O)C)c2 > 138805-31-9 > CCRIS > 0 > . > SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINIT ROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991 > 0 > 1 > 0 > 1 > 324.37699 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.4327 5.1232 0.0000 S 0 0 3.0250 6.1668 0.0000 O 0 0 1.2327 5.1147 0.0000 O 0 0 1.8252 6.1581 0.0000 O 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.5586 0.8943 0.0000 C 0 0 -5.5971 0.2930 0.0000 O 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 3 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 11 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cn1c(NS(=O)(=O)O)nc2c3nc(CO)cnc3ccc12 > 115781-41-4 > CCRIS > 0 > . > TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9( 6):1043-1048, 1988 > 0 > 0 > 0 > 0 > 309.30113 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 -1.9486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 1.9486 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 2 1 0 12 6 1 0 12 13 1 0 M END > CC1CCCC2(C)CCCCC12O > 16423-19-1 > CCRIS > 0 > . > DIONIGI,CP, LAWLOR,TE, MCFARLAND,JE AND JOHNSEN,PB, EVALUATION OFGEOSMIN AND 2-METHYLISOBORNEOL ON THE HISTIDINE DEPENDENCE OF TA98 AND TA100SALMONELLA TYPHIMURIUM TESTER STRAINS, WATER RES. 27(11):16 15-1618,1993 > 1 > 0 > 0 > 0 > TRAIN > 182.30248 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -0.2261 8.0914 0.0000 Cl 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 Cl 0 0 -3.9091 -1.5019 0.0000 C 0 0 -4.9494 -0.9039 0.0000 O 0 0 -3.9067 -3.0027 0.0000 N 0 0 -5.2049 -3.7560 0.0000 C 0 0 -5.2047 -5.2560 0.0000 C 0 0 -6.5036 -6.0062 0.0000 C 0 0 -7.8028 -5.2564 0.0000 C 0 0 -7.8030 -3.7564 0.0000 C 0 0 -6.5041 -3.0062 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 3 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > Oc1c(cc2ccccc2c1N=Nc3cc(Cl)ccc3Cl)C(=O)Nc4ccccc4 > 6041-94-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 436.2901 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Cc1ccc2nc3ccccc3c(N)c2c1 > 23045-12-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 208.25847 > CV4 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -4.5511 -2.1154 0.0000 C 0 0 -5.8614 -1.3860 0.0000 C 0 0 -7.1485 -2.1563 0.0000 C 0 0 -7.1250 -3.6561 0.0000 C 0 0 -5.8143 -4.3856 0.0000 C 0 0 -4.5272 -3.6153 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 -4.5551 0.9006 0.0000 C 0 0 -4.5562 2.4006 0.0000 C 0 0 -5.8558 3.1496 0.0000 C 0 0 -7.1543 2.3987 0.0000 C 0 0 -7.1532 0.8987 0.0000 C 0 0 -5.8536 0.1496 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 12 19 2 0 19 20 1 0 20 21 2 0 21 6 1 0 21 10 1 0 19 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > Cn1c(N)nc2c1ccc3nc(c4ccccc4)c(nc23)c5ccccc5 > 146177-63-1 > CCRIS > 0 > . > VIKSE,R, KNAPSTAD,A, KLUNGSOEYR,L AND GRIVAS,S, MUTAGENIC ACTIVITY OFTHE METHYL AND PHENYL DERIVATIVES OF THE FOOD MUTAGEN 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOXALINE (IQX) IN THE AMES TEST, MUTAT. RES. 298(3):207-214,1993 > 0 > 1 > 0 > 0 > 351.40388 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 1.5608 -0.6002 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 6 8 1 0 M END > COC(F)(F)C(Cl)Cl > 76-38-0 > VITIC > 0 > METHOXYFL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 164.96606 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -1.7861 -5.3299 0.0000 O 0 0 -2.8193 -4.7195 0.0000 N 0 0 -3.8643 -5.3094 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 16 1 0 15 22 1 0 22 5 1 0 22 23 2 0 23 8 1 0 23 12 1 0 M END > ON(=O)c1c2CCc3cccc4ccc(c5ccccc15)c2c34 > 97931-39-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 301.33859 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > OC(=O)C=O > 298-12-4 > CCRIS > 1 > GLYOXYLAT > SAYATO,Y, NAKAMURO,K AND UENO,H, MUTAGENICITY OF PRODUCTS FORMED BYOZONATION OF NAPHTHORESORCINOL IN AQUEOUS SOLUTIONS, MUTAT. RES. 189(3):217-222,1987 > 0 > 0 > 0 > 0 > 74.03547 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -6.4972 0.7364 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc(Oc2ccc(Cl)cc2Cl)cc1 > 14861-17-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 254.11196 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CC(=O)CCOOCCC(=O)C > 1338-23-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 174.19436 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > c1ccc(cc1)C(c2ccccc2)c3ccccc3 > 519-73-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 244.33034 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 2.3840 -5.0218 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 3.6393 -2.9446 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 11 1 0 M END > Nc1ncnc2c1ncn2C3CCC(CO)O3 > 4097-22-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 235.24252 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 2 0 M END > CN(Cc1ccc(cc1)C(=O)O)N=O > 72782-13-9 > CCRIS > 0 > . > SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986 > 0 > 1 > 0 > 1 > 194.1873 > CV1 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 11.6999 1.9500 0.0000 N 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 O 0 0 12.9999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 11 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 M END > NC(CCCCNCC(N)C(=O)O)C(=O)O > 18810-04-3 > CCRIS > 0 > . > PINTAURO,SJ, PHILIPPSSIAN,G, FINOT,PA AND LEE,TC, LYSINOALANINE:ABSENCE OF MUTAGENIC RESPONSE IN THE SALMONELLA/MAMMALIAN-MICROSOME MUTAGENICITYASSAY, FOOD CHEM. TOXICOL. 23(8):763-765, 1985 > 0 > 0 > 0 > 0 > 233.26486 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 0.4391 0.2006 0.0000 C 0 0 -0.5700 0.8500 0.0000 C 0 0 -0.5734 2.0500 0.0000 C 0 0 -1.7900 1.6300 0.0000 C 0 0 -2.9900 0.8500 0.0000 C 0 0 -4.2000 1.6300 0.0000 C 0 0 -4.8261 0.6063 0.0000 C 0 0 -5.7700 2.5400 0.0000 C 0 0 -5.4000 0.8500 0.0000 C 0 0 -6.8495 0.5011 0.0000 C 0 0 -7.6805 1.3669 0.0000 O 0 0 -5.4000 -0.7000 0.0000 C 0 0 -4.2000 -1.4800 0.0000 C 0 0 -2.9900 -0.7000 0.0000 C 0 0 -2.6511 -1.8512 0.0000 O 0 0 -0.5700 -0.7000 0.0000 C 0 0 -6.7015 -1.4490 0.0000 C 0 0 -6.7034 -2.6490 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 6 1 0 9 10 1 0 10 11 2 0 9 12 1 0 12 13 2 3 13 14 1 0 14 5 1 0 14 15 1 0 14 16 1 0 16 2 1 0 12 17 1 0 17 18 2 0 M END > CC1(C)CC2C3(C)CC3(C=O)C(=CC2(O)C1)C=O > 96910-71-3 > CCRIS > 1 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 248.3175 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1cccc2ccccc12 > 90-13-1 > EPA1 > 1 > CLNAPHTH1 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 162.61558 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 C 0 0 -5.2024 2.6932 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 M END > CNNCc1ccc(cc1)C(=O)NC(C)C > 366-70-1 > VITIC > 0 > PROCARBAZ;PROCARHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 221.29876 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 3 1 0 9 10 2 0 M END > CCN1CCNC(=O)C1=O > 59702-31-7 > CCRIS > 0 > T-1982C > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 142.1558 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > ON(=O)c1cccc2ccccc12 > 86-57-7 > EPA2 > 1 > DR9508017 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 175.18396 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > OC(=O)C=Cc1cccc(c1)N(=O)O > 555-68-0 > EPA1 > 1 > DR9806622 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 195.17206 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -1.4959 3.6613 0.0000 O 0 0 -2.5225 3.0401 0.0000 N 0 0 -3.5737 3.6189 0.0000 O 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 4 1 0 16 8 2 0 M END > ON(=O)c1cccc2oc3ccccc3c12 > 87812-99-5 > CCRIS > 1 > . > WATANABE,T, KAJI,H, KASAI,T AND HIRAYAMA,T,MUTAGENICITY AND METABOLICACTIVATION OF NITRODIBENZOFURANS AND NITRODIBENZO-P-DIOXINS, HEN'IGENSEI SHIKEN2(4):226-233, 1993 > 0 > 0 > 0 > 0 > 215.20476 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 N 0 0 -0.9991 -2.7132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 11 12 1 0 12 2 1 0 12 13 2 0 M END > CN1C(=O)N(C)c2[nH]cnc2C1=O > 58-55-9 > EPA1 > 0 > AMBUPHYLL;AMINOPHYL;AMIPHYHYD;THEOPCASA;CHOLTHEOP;THEOSODAN;THEOPHGLY;TPNAGLYCA;THEOSODSA;THEOCHOLI;THEOPHYLL;THEOPHEPH;THEOPIPRO;THEOPACNA;THEOPHYLN;THEOPHYOL;THEOPHLYS > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.16402 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.0226 3.6090 0.0000 O 0 0 0.0120 3.0009 0.0000 N 0 0 1.0556 3.5932 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0120 -3.0009 0.0000 N 0 0 1.0556 -3.5932 0.0000 O 0 0 -1.0226 -3.6090 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 12 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1c2ccccc2c(c3ccccc13)N(=O)O > 33685-60-8 > CCRIS > 0 > . > MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985 > 0 > 1 > 0 > 0 > 272.25608 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > Oc1ccc(O)c2ccccc12 > 571-60-8 > CCRIS > 1 > . > HAKURA,A, TSUTSUI,Y, MOCHIDA,H, SUGIHARA,Y, MIKAMI,T AND SAGAMI,F,MUTAGENICITY OF DIHYDROXYBENZENES AND DIHYDROXYNAPHTHALENES FOR AMES SALMONELLATESTER STRAINS, MUTAT. RES. 371(3-4):293-299, 1996 > 0 > 0 > 0 > 0 > 160.16932 > CV4 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 1.2761 -0.7669 0.0000 O 0 0 1.2770 -1.9669 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 6.5000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 M END > COP(=O)(OC)OC=C(Cl)Cl > 62-73-7 > VITIC > 1 > DICHLORVO;DICHLORCA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 220.97574 > TRAIN $$$$ SciTegic02060916132D 30 31 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 5.1984 -2.7012 0.0000 C 0 0 6.2377 -2.1017 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 N 0 0 -10.4024 2.6841 0.0000 C 0 0 -9.3622 2.0861 0.0000 C 0 0 -11.6990 0.7318 0.0000 C 0 0 -13.0003 1.4796 0.0000 C 0 0 -14.2993 0.7296 0.0000 C 0 0 -15.5984 1.4796 0.0000 C 0 0 -15.5984 2.9796 0.0000 C 0 0 -14.2994 3.7296 0.0000 C 0 0 -13.0004 2.9796 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 12 29 1 0 29 30 2 0 30 9 1 0 M END > CC(C)(C)CC(C)(C)c1ccc(OCCOCCN(C)(C)Cc2ccccc2)cc1 > 121-54-0 > VITIC > 0 > BENZETHON;USNATEBEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 413.63582 > CV2 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 -4.5015 1.8773 0.0000 C 0 0 -4.5015 0.3432 0.0000 C 0 0 -3.2298 -0.3634 0.0000 C 0 0 -3.2298 -1.8975 0.0000 C 0 0 -1.9177 -2.6242 0.0000 C 0 0 -0.6460 -1.8975 0.0000 C 0 0 0.6258 -2.6242 0.0000 C 0 0 1.9379 -1.8975 0.0000 C 0 0 3.2096 -2.6242 0.0000 C 0 0 4.5217 -1.8975 0.0000 C 0 0 4.5217 -0.3634 0.0000 C 0 0 3.2096 0.3432 0.0000 C 0 0 3.2096 1.8773 0.0000 C 0 0 1.9379 2.6646 0.0000 C 0 0 0.6258 1.8773 0.0000 C 0 0 -0.6460 2.6646 0.0000 C 0 0 -1.9177 1.8773 0.0000 C 0 0 -3.2298 2.6646 0.0000 C 0 0 -1.9177 0.3432 0.0000 C 0 0 -0.6460 -0.3634 0.0000 C 0 0 0.6258 0.3432 0.0000 C 0 0 1.9379 -0.3634 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 1 1 0 17 19 1 0 19 3 1 0 19 20 2 0 20 6 1 0 20 21 1 0 21 15 1 0 21 22 2 0 22 8 1 0 22 12 1 0 M END > c1cc2ccc3cc4cccc5ccc6cc(c1)c2c3c6c45 > 191-26-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 276.33067 $$$$ SciTegic02060916132D 12 15 0 0 0 0 999 V2000 1.2963 -2.2453 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 N 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 1 1 0 12 2 1 0 M END > O1C2C3OC3c4ncccc4C12 > 142184-78-9 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 1 > 161.15737 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 M END > CCCOC(=O)c1ccc(O)cc1 > 94-13-3 > VITIC > 0 > PROPYLPAR;PROPARANA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 180.20048 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 5 1 0 M END > CC(=O)N=C1C=CC(=O)C=C1 > 50700-49-7 > EPA1 > 0 > ACIMIDOQU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 149.14667 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 3.6391 -0.6002 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > FCC(F)(F)F > 811-97-2 > EPA1 > 0 > NORFLURAN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 102.03089 > CV2 $$$$ SciTegic02060916132D 36 44 0 0 0 0 999 V2000 -3.7367 -5.4100 0.0000 O 0 0 -3.7400 -4.2100 0.0000 C 0 0 -5.0800 -3.4200 0.0000 C 0 0 -6.4400 -4.2400 0.0000 C 0 0 -7.7700 -3.4400 0.0000 C 0 0 -7.7900 -1.8900 0.0000 C 0 0 -6.3900 -1.1300 0.0000 C 0 0 -5.0500 -1.8900 0.0000 C 0 0 -3.7200 -1.1300 0.0000 C 0 0 -3.6700 0.3800 0.0000 C 0 0 -2.3500 1.1200 0.0000 C 0 0 -0.9700 0.3900 0.0000 C 0 0 0.1700 1.1000 0.0000 C 0 0 0.1900 2.6000 0.0000 C 0 0 1.5600 3.4000 0.0000 C 0 0 2.8300 2.6700 0.0000 C 0 0 4.1900 3.4700 0.0000 C 0 0 4.2000 5.0100 0.0000 C 0 0 5.5800 5.7800 0.0000 C 0 0 6.9400 4.9900 0.0000 C 0 0 6.9100 3.4500 0.0000 C 0 0 5.5500 2.6700 0.0000 C 0 0 5.5500 1.1000 0.0000 C 0 0 6.5806 0.4853 0.0000 O 0 0 4.1800 0.3600 0.0000 C 0 0 4.1600 -1.2000 0.0000 C 0 0 2.8500 -1.8900 0.0000 C 0 0 1.5400 -1.0800 0.0000 C 0 0 0.1900 -1.8300 0.0000 C 0 0 0.1900 -3.3900 0.0000 C 0 0 -1.1100 -4.1900 0.0000 C 0 0 -2.4000 -3.4100 0.0000 C 0 0 -2.3600 -1.8600 0.0000 C 0 0 -1.0100 -1.0800 0.0000 C 0 0 1.4700 0.3900 0.0000 C 0 0 2.8000 1.1000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 2 1 0 32 33 1 0 33 9 1 0 33 34 2 0 34 12 1 0 34 29 1 0 28 35 1 0 35 13 1 0 35 36 2 0 36 16 1 0 36 25 1 0 M END > O=C1c2ccccc2c3ccc4c5ccc6c7ccccc7C(=O)c8ccc(c9ccc1c3c49)c5c68 > 116-71-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 456.48963 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Nc1cc(Cl)cc(Cl)c1 > 626-43-7 > EPA1 > 0 > DR9807258 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 162.0166 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -1.1749 5.5949 0.0000 C 0 0 -2.3918 4.7137 0.0000 C 0 0 -3.1332 3.4129 0.0000 O 0 0 -3.3010 1.9163 0.0000 C 0 0 -2.8254 0.4896 0.0000 C 0 0 -1.8323 -0.6154 0.0000 O 0 0 -0.4476 -1.2169 0.0000 C 0 0 -1.2029 -2.5317 0.0000 C 0 0 -0.4476 -3.8325 0.0000 C 0 0 1.0490 -3.8325 0.0000 C 0 0 1.7764 -2.5317 0.0000 C 0 0 1.0490 -1.2169 0.0000 C 0 0 2.4058 -0.6154 0.0000 O 0 0 3.4269 0.4896 0.0000 C 0 0 3.8745 1.9163 0.0000 C 0 0 3.7346 3.4129 0.0000 O 0 0 2.9653 4.7137 0.0000 C 0 0 1.7484 5.5949 0.0000 C 0 0 0.2937 5.9027 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 1 1 0 M END > C1COCCOc2ccccc2OCCOCCO1 > 14098-44-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 268.3056 > CV5 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 M END > COc1cc(c(O)c(c1)C(C)(C)C)N(=O)O > 59282-34-7 > CCRIS > 0 > . > KALUS,WH, MUENZNER,R AND FILBY,WG, ISOLATION AND CHARACTERIZATION OFSOME PRODUCTS OF THE BHA-NITRITE REACTION: EXAMINATION OF THEIR MUTAGENICITY,FOOD ADDIT. CONTAM. 7(2):223-233, 1990 > 0 > 0 > 0 > 0 > 227.25697 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6187 -1.4919 0.0000 C 0 0 -4.6549 -0.8867 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.9282 -3.7385 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 -3.6365 -5.9928 0.0000 C 0 0 -3.6404 -7.1928 0.0000 F 0 0 -2.3350 -5.2470 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccc(F)cc3 > 31430-15-6 > CCRIS > 0 > FLUBENDAZ > SINSHEIMER,JE, GIRI,AK, OSORIO,S, WISE,DS AND TOWNSEND,LB, COMPARATIVEMUTAGENICITY AND GENOTOXICITY OF THE ANTIPARASITIC DRUGS, MEBENDAZOLE,FLUBENDAZOLE AND FLUBENDAZOLE OXIME, PROG. CLIN. BIOL. RES. 340E(MUTAT.ENVIRON., PT.E):225-234, 1990 > 0 > 0 > 0 > 0 > 313.28318 > CV5 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.6640 1.9910 0.0000 C 0 0 -4.7022 0.7916 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -2.1368 -3.4973 0.0000 O 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 0.4521 -3.4973 0.0000 O 0 0 1.7503 -1.5498 0.0000 O 0 0 1.7503 0.0000 0.0000 C 0 0 2.7780 -0.6196 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 4.1036 2.7856 0.0000 O 0 0 1.7503 2.9537 0.0000 C 0 0 1.7466 4.1537 0.0000 O 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 2 3 19 11 1 0 19 20 1 0 20 7 1 0 20 21 2 0 21 3 1 0 M END > COc1cc(O)c2C(=O)OC3(C)CC(O)C(O)C=C3c2c1 > 29752-43-0 > CCRIS > 0 > . > SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):26 1-274, 2001 > 0 > 0 > 0 > 0 > 292.28393 > CV2 $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 2.0825 2.3453 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1796 -2.6273 0.0000 N 0 0 1.1782 -3.7452 0.0000 C 0 0 1.6425 -5.1716 0.0000 C 0 0 0.6394 -6.2869 0.0000 C 0 0 -0.8280 -5.9758 0.0000 C 0 0 -1.2923 -4.5495 0.0000 C 0 0 -0.2893 -3.4342 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.3039 1.3225 0.0000 C 0 0 4.8035 1.3557 0.0000 C 0 0 5.5246 2.6711 0.0000 C 0 0 4.7460 3.9532 0.0000 C 0 0 3.2463 3.9199 0.0000 C 0 0 2.5253 2.6046 0.0000 C 0 0 3.7213 -0.9467 0.0000 C 0 0 3.4496 -2.4219 0.0000 C 0 0 4.5914 -3.3948 0.0000 C 0 0 6.0047 -2.8924 0.0000 C 0 0 6.2764 -1.4172 0.0000 C 0 0 5.1347 -0.4444 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 3 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 10 18 1 0 18 2 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 18 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > ON1=C2C=CC(=O)C=C2C(=Nc3ccccc3)C1(c4ccccc4)c5ccccc5 > 117661-13-9 > CCRIS > 0 > . > DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000 > 0 > 1 > 0 > 0 > 392.4492 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 C 0 0 -2.8264 -2.1154 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 M END > OC1OC(=O)C=C1CCl > 125974-06-3 > CCRIS > 1 > . > LALONDE,RT, COOK,GP, PERAKYLA,H AND DENCE,CW, EFFECT ON MUTAGENICITYOF THE STEPWISE REMOVAL OF HYDROXYL GROUP AND CHLORINE ATOMS FROM 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE: CARBON-13 NM R CHEMICAL SHIFTS ASDETERMINANTS OF MUTAGENICITY, CHEM. RES. TOXICOL. 4(1):35-40, 1991 > 0 > 1 > 0 > 1 > 148.5444 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 5.1894 -6.0109 0.0000 N 0 0 6.2274 -6.6130 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 3 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC(CCN=N#N)c1ccccc1 > 173216-43-8 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 175.23031 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > CCOc1ccc(cc1)N(O)C(=O)C > 19315-64-1 > EPA1 > 1 > HOPHENACN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 195.21512 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2526 1.3618 0.0000 N 0 0 -6.2524 0.2436 0.0000 C 0 0 -5.4979 -1.0529 0.0000 C 0 0 -4.0317 -0.7359 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 9 16 1 0 16 17 2 0 17 6 1 0 M END > CC(C(=O)O)c1ccc(Oc2nccs2)cc1 > 56355-17-0 > CCRIS > 0 > 480156-S > WAKISAKA,Y AND SHINOURA,Y, MUTAGENICITY STUDY ON A NEW ANALGESIC ANDANTI-INFLAMMATORY SUBSTANCE, 2-[4-(2-THIAZOLYLOXY)PHENYL]PROPIONIC ACID(480156-S), IN BACTERIA, IYAKUHIN KENKYU 18(1):21-24, 1987 > 0 > 0 > 0 > 0 > 249.28564 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > CCC(=O)O > 79-09-4 > VITIC > 0 > CAPROPION;POLYACRVA;AMMONPROP;PROPIONIC;PROPIONAT;ZNPROPION > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 74.07854 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 M END > CCOC(=O)c1ccc(cc1)N(O)C=O > 73747-10-1 > CCRIS > 0 > . > WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985 > 0 > 0 > 0 > 1 > 209.19863 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 2 0 M END > CCN=C=S > 542-85-8 > EPA1 > 0 > ETISOTHIO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 87.14349 > CV3 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 C 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 4 1 0 13 9 2 0 M END > c1cnc2c(c1)ccc3cc[nH]c23 > 233-88-5 > CCRIS > 0 > . > FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):15 13-1528, 1992 > 0 > 0 > 0 > 1 > 168.19462 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 O 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > OOC1CCCc2ccccc12 > NOCAS_M277 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 164.20107 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > BrCC(=C)Br > 513-31-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 199.87185 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 8.2720 0.3756 0.0000 O 0 0 7.0761 0.2776 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 4.9397 -1.2009 0.0000 C 0 0 4.4262 -2.2855 0.0000 O 0 0 6.4347 -1.0784 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 6 1 0 15 16 2 0 5 17 1 0 17 18 2 0 17 19 1 0 19 2 1 0 M END > O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1 > 50-35-1 > CCRIS > 0 > DR9608621 > ASHBY,J, TINWELL,H, CALLANDER,RD, KIMBER,I, CLAY,P, GALLOWAY,SM,HILL,RB, GREENWOOD,SK, GAULDEN,ME, FERGUSON,MJ, VOGEL,E, NIVARD,M, PARRY,JM ANDWILLIAMSON,J, THALIDOMIDE: LACK OF MUTAGENIC ACTIVITY ACR OSS PHYLA AND GENETICENDPOINTS, MUTAT. RES. 396(1-2):45-64, 1997 > 0 > 0 > 0 > 0 > 258.2295 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > OC(=O)c1ccccc1N(=O)O > 552-16-9 > CCRIS > 1 > DR9802145 > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 169.13478 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(O)c(O)c1 > 452-86-8 > VITIC > 0 > DR9509347 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 124.13722 > TRAIN $$$$ SciTegic02060916132D 32 32 0 0 0 0 999 V2000 15.3394 -1.3252 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 14.2968 0.4727 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -5.2156 -10.4976 0.0000 C 0 0 -5.2187 -11.9984 0.0000 C 0 0 -6.5195 -12.7469 0.0000 C 0 0 -6.5220 -13.9469 0.0000 C 0 0 -7.5577 -12.1451 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 M END > CC(C)CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC(C)C > 26761-40-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 446.66243 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 6 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 5 17 1 0 17 18 2 0 17 19 1 0 M END > Cc1c(C)c(c(c(c1C)N(=O)O)C(C)(C)C)N(=O)O > 145-39-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 270.32477 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Nc1cccc(Cl)c1 > 108-42-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 127.57154 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 C 0 0 19.2393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 M END > CCC=CC=CC=CC=CC=COCC(C)O > 139953-97-2 > CCRIS > 1 > . > VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1 992 > 0 > 0 > 0 > 1 > 234.33398 > CV4 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 3.7791 3.6578 0.0000 C 0 0 3.8644 2.4608 0.0000 C 0 0 2.6200 1.6200 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 0.1001 0.4902 0.0000 C 0 0 -1.2700 2.1600 0.0000 C 0 0 -2.3700 2.6397 0.0000 O 0 0 -0.0280 2.9513 0.0000 C 0 0 1.0551 2.4347 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -2.5400 0.2400 0.0000 O 0 0 -1.4200 -0.7900 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 1.8500 -4.9000 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.6800 -2.2700 0.0000 C 0 0 1.5700 -0.8500 0.0000 O 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 0.1600 -2.8900 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 3 1 0 23 24 2 0 21 25 1 0 25 15 1 0 25 18 1 0 M END > CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3CCC(OC1=O)C23 > 23246-96-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 349.37831 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 3 1 0 19 8 2 0 M END > COc1ccc(N)c2C(=O)c3ccccc3C(=O)c12 > 116-83-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 253.25274 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -8.8299 -0.9266 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Nc1ccc(Sc2ccc(cc2)N(=O)O)cc1 > 101-59-7 > CCRIS > 1 > . > JUNEJA,TR, KAUR,B AND GUPTA,RL, MUTAGENICITY OF 4-NITRODIPHENYLTHIOETHER- DERIVED PRODUCTS AND THEIR POTENTIAL METABOLITES, MUTAT. RES.263(1):13-19, 1991 > 0 > 1 > 0 > 0 > 248.30087 > CV5 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -4.7277 -3.3475 0.0000 O 0 0 -6.8060 -3.3447 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 13 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 10 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 3 1 0 26 7 2 0 15 27 1 0 27 28 2 0 27 29 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(O)c4c(O)c3C(=O)c12)C(=O)C > 21794-55-8 > EPA1 > 1 > DAUNORUBN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 398.36281 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 3 6 7 3 0 M END > C[Si](C)(C)N=N#N > 4648-54-8 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > -1 > 0 > 0 > 115.20915 > CV3 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 0.2489 -7.3523 0.0000 C 0 0 1.2891 -6.7541 0.0000 C 0 0 2.5902 -6.0059 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 5.1937 -3.0076 0.0000 C 0 0 6.2322 -3.6088 0.0000 O 0 0 5.1958 -1.5068 0.0000 N 0 0 6.4962 -0.7574 0.0000 C 0 0 6.5004 0.7426 0.0000 C 0 0 7.8016 1.4889 0.0000 C 0 0 9.0985 0.7352 0.0000 C 0 0 9.0942 -0.7648 0.0000 C 0 0 7.7931 -1.5111 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1863 -7.5109 0.0000 C 0 0 6.4838 -8.2636 0.0000 C 0 0 7.7844 -7.5162 0.0000 C 0 0 7.7875 -6.0162 0.0000 C 0 0 6.4900 -5.2636 0.0000 C 0 0 2.5927 -4.5054 0.0000 C 0 0 1.2925 -5.2533 0.0000 C 0 0 -0.0054 -4.5013 0.0000 C 0 0 -0.0030 -3.0013 0.0000 C 0 0 1.2972 -2.2533 0.0000 C 0 0 2.5951 -3.0054 0.0000 C 0 0 1 2 1 0 2 3 3 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 4 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 4 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CC#CC(OC(=O)NC1CCCCC1)(c2ccccc2)c3ccccc3 > 20930-10-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 347.4501 > TRAIN $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 P 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > c1ccc(cc1)P(c2ccccc2)c3ccccc3 > 603-35-0 > VITIC > 0 > SKF-40738 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 262.28546 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 O 0 0 -3.9067 3.0027 0.0000 N 0 0 -3.9091 1.5019 0.0000 C 0 0 -4.9494 0.9039 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 M END > ONC(=O)c1ccc2ccccc2c1 > 10335-79-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 187.19465 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6202 -1.4892 0.0000 C 0 0 -4.6635 -2.0821 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 7 11 1 0 11 12 3 0 M END > Nc1nc2ccc(cc2[nH]1)C#N > 63655-40-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 158.16004 > CV4 $$$$ SciTegic02060916132D 12 14 0 0 0 0 999 V2000 -0.4127 1.5209 0.0000 C 0 0 -0.5600 0.3300 0.0000 C 0 0 -2.0600 0.7600 0.0000 O 0 0 -2.4800 -0.7000 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 1.4800 -1.0500 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > CC12OOC1Oc3ccccc23 > 128753-83-3 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 164.15802 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Oc1ccc(Cl)c(Cl)c1Cl > 15950-66-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 197.44642 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 6 1 0 18 19 2 0 19 2 1 0 M END > Cc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 > 481-74-3 > EPA1 > 1 > CHRYSOPHA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 254.2375 > CV1 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 12.7832 0.1429 0.0000 O 0 0 11.5833 0.1313 0.0000 N 0 0 10.9937 -0.9139 0.0000 O 0 0 10.8207 1.4240 0.0000 C 0 0 11.5558 2.7315 0.0000 C 0 0 10.7910 4.0219 0.0000 C 0 0 9.2911 4.0047 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 7.0552 2.6770 0.0000 C 0 0 6.3215 1.3677 0.0000 O 0 0 4.8208 1.3475 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 9.3208 1.4068 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 17 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 M END > ON(=O)c1cccc(CON=Cc2nc3cc(ccc3n2Cc4ccc(Cl)cc4)N(=O)O)c1 > 150445-97-9 > CCRIS > 0 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 469.8777 > CV4 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 5.1969 -1.5008 0.0000 N 0 0 4.1568 -2.0994 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 3 9 10 1 0 8 11 1 0 11 12 2 0 M END > CCCCN(N=O)C(=NO)C=O > 112380-30-0 > CCRIS > 1 > . > SUZUKI,E, OSABE,M, MOCHIZUKI,M, WAKABAYASHI,Y AND OKADA,M,CHARACTERIZATION OF DIRECTLY ACTING MUTAGENS PRODUCED FROMN-NITROSO-N-(FORMYLMETHYL)ALKYLAMINES. THEIR POSSIBLE INVOLVEMENT IN THECARCINOGENES IS OF N-NITROSAMINES HAVING A 2-HYDROXYETHYL GROUP,CHEM. PHARM.BULL. 35(10):4022-4030, 1987 > 0 > 1 > 0 > 1 > 173.16983 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > CNc1ccc(cc1)N(=O)O > 100-15-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 154.1665 > CV4 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -5.9406 -0.4182 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -8.6628 -1.1201 0.0000 C 0 0 -7.9128 -2.4192 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 1 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 M END > C(CCC1CO1)CC2CO2 > NOCAS_M17 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 142.19556 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 M END > CC(C)CC=O > 590-86-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 86.1323 > CV4 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -7.7942 1.5000 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 6 1 0 23 10 1 0 7 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C2OC2c3c(ccc4c5ccccc5c6ccccc6c34)C1O > 132832-27-0 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 0 > 1 > 0 > 1 > 328.36064 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -8.8299 -0.9266 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 M END > CC(=O)Nc1ccc(Nc2ccc(cc2)N(=O)O)cc1 > 60516-11-2 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992 > 0 > 1 > 0 > 0 > 273.2872 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CC(C)O > 67-63-0 > VITIC > 0 > PROPANOL2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 60.09502 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Cl 0 0 1 2 1 0 M END > CCl > 74-87-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 1 > 50.48752 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 M END > O=C1CNC(=O)N1 > 461-72-3 > EPA1 > 0 > HYDANTOIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 100.07606 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 19 20 1 0 M END > Oc1ccc2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O > 81-61-8 > EPA1 > 1 > QUINALIZA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 272.20971 > CV5 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 -4.3812 -1.0207 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 M END > COCC1CO1 > NOCAS_M257 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 88.10512 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4978 0.0000 C 0 0 -3.8991 0.7455 0.0000 N 0 0 -3.8934 -0.7554 0.0000 C 0 0 -2.5913 -1.5017 0.0000 C 0 0 -2.5857 -3.0025 0.0000 N 0 0 -2.5818 -4.2025 0.0000 C 0 0 -3.6229 -3.6061 0.0000 C 0 0 -1.5446 -3.5993 0.0000 O 0 0 -5.2003 1.4933 0.0000 C 0 0 -5.2076 2.9933 0.0000 C 0 0 -6.5102 3.7370 0.0000 C 0 0 -7.8056 2.9808 0.0000 C 0 0 -7.7984 1.4808 0.0000 C 0 0 -6.4958 0.7371 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 6 21 1 0 21 22 2 0 22 3 1 0 M END > COc1ccc(CN(CCN(C)(C)O)c2ccccn2)cc1 > 98982-99-1 > CCRIS > 0 > . > HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1 ):97:106,1987 > 0 > 0 > 0 > 0 > 303.3993 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -2.6024 2.6977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 M END > Cc1ccc(cc1)N(N)c2ccc(C)cc2 > 27758-60-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.29023 > CV1 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 -8.6375 -0.7234 0.0000 C 0 0 -7.6024 -1.3305 0.0000 C 0 0 -6.2982 -0.5894 0.0000 C 0 0 -5.0040 -1.3483 0.0000 C 0 0 -5.0147 -2.8483 0.0000 C 0 0 -6.3188 -3.5894 0.0000 C 0 0 -6.3271 -4.7893 0.0000 C 0 0 -7.6127 -2.8305 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.8198 0.0000 C 0 0 0.7446 -4.0306 0.0000 C 0 0 -0.7554 -4.0240 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 3.7372 0.8244 0.0000 N 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 12 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 16 1 0 23 24 1 0 24 11 2 0 24 25 1 0 25 26 2 0 26 9 1 0 26 27 1 0 M END > Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)NC(=O)N5c3cc2F > 168010-55-7 > CCRIS > 1 > . > ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC > 0 > 1 > 0 > 0 > 364.37298 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > OC(=O)CCl > 79-11-8 > VITIC > 0 > CLACETATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 94.49702 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > ClCC(Br)CCl > 51483-39-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 191.8818 > CV4 $$$$ SciTegic02060916132D 41 44 0 0 0 0 999 V2000 -1.7116 -4.3964 0.0000 C 0 0 -2.0206 -3.2368 0.0000 O 0 0 -3.4695 -2.8455 0.0000 N 0 0 -3.8560 -1.3953 0.0000 C 0 0 -2.7908 -0.3380 0.0000 C 0 0 -3.0974 0.8222 0.0000 O 0 0 -1.3423 -0.7310 0.0000 N 0 0 -0.2817 0.3219 0.0000 C 0 0 1.2474 0.3219 0.0000 C 0 0 2.5149 -0.4426 0.0000 S 0 0 3.8026 0.3219 0.0000 C 0 0 3.8026 1.8309 0.0000 C 0 0 2.5149 2.5552 0.0000 C 0 0 1.2474 1.8309 0.0000 N 0 0 -0.2817 1.8309 0.0000 C 0 0 -1.1302 2.6794 0.0000 O 0 0 2.5080 4.0565 0.0000 C 0 0 1.4658 4.6513 0.0000 O 0 0 3.8038 4.8138 0.0000 O 0 0 3.7967 6.3146 0.0000 C 0 0 5.0925 7.0719 0.0000 O 0 0 5.0855 8.5727 0.0000 C 0 0 4.0433 9.1675 0.0000 O 0 0 6.3812 9.3300 0.0000 C 0 0 6.3756 10.5300 0.0000 C 0 0 7.4234 8.7352 0.0000 C 0 0 7.4175 9.9350 0.0000 C 0 0 5.0953 2.5932 0.0000 C 0 0 6.4025 1.8557 0.0000 C 0 0 7.6952 2.6182 0.0000 C 0 0 7.8162 4.1005 0.0000 S 0 0 9.2798 4.4290 0.0000 C 0 0 10.0445 3.1386 0.0000 N 0 0 9.0535 2.0126 0.0000 C 0 0 9.3094 0.8402 0.0000 C 0 0 -5.3045 -1.0023 0.0000 C 0 0 -6.4539 -1.9460 0.0000 C 0 0 -7.7077 -1.1226 0.0000 S 0 0 -7.3120 0.3243 0.0000 C 0 0 -8.0624 1.2607 0.0000 N 0 0 -5.8137 0.3950 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 9 1 0 14 15 1 0 15 8 1 0 15 16 2 0 13 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 12 28 1 0 28 29 2 3 29 30 1 0 30 31 1 0 31 32 1 0 32 33 2 0 33 34 1 0 34 30 2 0 34 35 1 0 4 36 1 0 36 37 2 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 2 0 41 36 1 0 M END > CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)OCOC(=O)C(C)(C)C)C=Cc3scnc3C)c4csc(N)n4 > 117467-28-4 > CCRIS > 0 > . > SHINDO,Y, HAYASHI,H, ANDO,M AND TATEBAYASHI,T, MUTAGENICITY STUDY OFTHE NEW CEPHALOSPORIN ANTIBIOTIC CEFDITOREN PIVOXIL, ARZNEIM.-FORSCH.46(8):815-821, 1996 > 0 > 1 > 0 > 0 > 620.72082 > CV5 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 N 0 0 1.8954 -4.8324 0.0000 N 0 0 1.4057 -5.9280 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 C 0 0 2.6375 0.8603 0.0000 N 0 0 3.5307 0.0589 0.0000 C 0 0 2.9474 2.3287 0.0000 N 0 0 4.0879 2.7019 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 8 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 M END > CN(N=O)C(=O)c1c(ncn1C)N(C)N=O > 145438-97-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 226.1927 > CV4 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.7248 -1.2135 0.0000 C 0 0 -3.5592 -2.5175 0.0000 C 0 0 -5.0592 -2.5177 0.0000 C 0 0 -5.8094 -1.2188 0.0000 C 0 0 -5.0972 0.1560 0.0000 C 0 0 -5.7073 1.5264 0.0000 C 0 0 -4.8257 2.7399 0.0000 C 0 0 -5.4358 4.1102 0.0000 C 0 0 -4.5541 5.3237 0.0000 C 0 0 -3.0623 5.1669 0.0000 C 0 0 -2.4522 3.7966 0.0000 C 0 0 -3.3339 2.5831 0.0000 C 0 0 -2.7248 1.2135 0.0000 C 0 0 -3.6065 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 4 1 0 19 20 2 0 20 7 1 0 20 11 1 0 M END > c1ccc2c(c1)c3cccc4cc5ccccc5c2c34 > 203-33-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 252.30928 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.5205 -6.1100 0.0000 C 0 0 -2.0570 -7.5366 0.0000 S 0 0 -0.5570 -7.5366 0.0000 C 0 0 -0.0934 -6.1100 0.0000 C 0 0 0.3262 -8.7469 0.0000 N 0 0 1.5194 -8.6198 0.0000 O 0 0 -0.1600 -9.8440 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 11 1 0 14 16 1 0 16 17 2 0 16 18 1 0 M END > Cc1ccccc1NC(=O)c2csc(c2)N(=O)O > 146795-31-5 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 264.30028 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 2.3394 0.1503 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CC(=N)S > 62-55-5 > VITIC > 0 > TIOACETAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 75.1328 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 6 1 0 M END > COc1nsc2cc(N)ccc12 > 148193-33-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 180.22692 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Oc1ccccc1N(=O)O > 88-75-5 > VITIC > 0 > NITROPHOO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 141.12467 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 0.6405 -3.2863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 9 1 0 14 15 1 0 10 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Cc1cnc2c(C)cc3c(nc(N)n3C)c2n1 > 103139-94-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26512 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 5 14 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc(C=Cc2ccccc2)cc1 > 4309-66-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 195.25972 > CV3 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.4997 2.3811 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 5.4079 -0.5231 0.0000 O 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Cc1cc2CCC(=O)c2c3ccc4ccccc4c13 > 24684-42-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 246.30316 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -5.3950 -4.4193 0.0000 O 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 -0.1363 3.9856 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 15 22 1 0 22 23 2 0 22 24 1 0 M END > OC1CCCc2c1cc3ccc4ccc(c5ccc2c3c45)N(=O)O > 120014-85-9 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 319.35388 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 -8.2803 -0.5643 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 M END > CCCCCCC1CO1 > 2984-50-1 > CCRIS > 0 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 1 > 128.21204 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 N 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 12 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > c1ccc2c(c1)ccc3nc4c(ccc5ccccc45)cc23 > 226-36-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 279.33461 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > NNC(=O)N > 563-41-7 > VITIC > 0 > SEMICARBA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 75.0699 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -5.3914 -0.5742 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 4.5577 0.6341 0.0000 C 0 0 5.5025 -0.5082 0.0000 C 0 0 6.8903 0.0610 0.0000 C 0 0 6.7778 1.5568 0.0000 C 0 0 5.3204 1.9120 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -3.0612 3.3275 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 9 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 4 1 0 19 20 2 0 20 7 1 0 20 15 1 0 5 21 1 0 21 22 1 0 21 23 1 0 23 2 1 0 M END > CC1CC2C(Cc3cn(C4CCCC4)c5cccc2c35)N(C)C1 > 129134-96-9 > CCRIS > 1 > . > GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992 > 0 > 0 > 0 > 0 > 308.46042 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 14 15 1 0 M END > Nn1nnc2c3ccccc3nc2c1O > 135086-97-4 > CCRIS > 1 > . > LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992 > 0 > 0 > 0 > 0 > 201.18478 > CV5 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 N 0 0 11.4393 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 3 13 14 3 0 M END > OCC(O)C(O)C(O)C(O)CN=N#N > 138245-74-6 > CCRIS > 1 > . > JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIM ILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991 > 0 > 0 > 0 > 0 > 207.18451 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 0.0893 -6.3260 0.0000 N 0 0 1.2830 -6.2026 0.0000 C 0 0 1.9863 -7.1749 0.0000 O 0 0 1.8954 -4.8324 0.0000 N 0 0 1.0157 -3.6164 0.0000 N 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > NC(=O)NN=Cc1oc(cc1)N(=O)O > 59-87-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 200.15211 > CV3 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -5.0029 -1.3524 0.0000 N 0 0 -6.3014 -0.5998 0.0000 C 0 0 -7.6029 -1.3473 0.0000 C 0 0 -8.9018 -0.5970 0.0000 C 0 0 -10.2010 -1.3467 0.0000 C 0 0 -10.2014 -2.8467 0.0000 C 0 0 -11.4998 -3.5995 0.0000 O 0 0 -11.4980 -5.1003 0.0000 C 0 0 -12.7946 -5.8546 0.0000 C 0 0 -12.7898 -7.3546 0.0000 C 0 0 -11.4884 -8.1004 0.0000 C 0 0 -10.1917 -7.3462 0.0000 C 0 0 -10.1966 -5.8462 0.0000 C 0 0 -8.9025 -3.5970 0.0000 C 0 0 -7.6033 -2.8473 0.0000 C 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 5 1 0 2 18 1 0 18 19 2 3 19 20 1 0 20 21 2 0 21 1 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 20 1 0 28 23 1 0 M END > C1N(N=Cc2ccc(Oc3ccccc3)cc2)N=Nc4c1[nH]c5ccccc45 > 139953-79-0 > CCRIS > 0 > . > GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAI N,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992 > 0 > 1 > 0 > 0 > 367.40328 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 5.2440 0.0000 C 0 0 -6.4996 6.4440 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 3 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Nc1ccc(C=Cc2cccc(c2)C#N)cc1 > 108618-28-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 220.26918 > CV2 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 0.0534 7.2069 0.0000 C 0 0 0.0404 6.0070 0.0000 O 0 0 1.3315 5.2417 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 3.9294 5.2172 0.0000 C 0 0 4.9742 5.8074 0.0000 O 0 0 3.9153 3.7173 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 M END > COc1cc(O)ccc1Nc2c3ccccc3nc4ccccc24 > 106063-42-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 316.35324 > CV2 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8917 2.2500 0.0000 N 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 3 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > Cc1c2C3NC3c4ccccc4c2c(C)c5ccccc15 > 71382-46-2 > CCRIS > 1 > . > GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994 > 0 > 1 > 0 > 1 > 271.35567 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 2 1 0 M END > O=C1Oc2ccccc2C=C1 > 91-64-5 > VITIC > 1 > CUMARIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 146.14274 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1nncc2ncccc12 > 23590-58-1 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 0 > 165.57976 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.5568 -2.0994 0.0000 C 0 0 2.5969 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 M END > CCN(N=O)C(=O)N(C)C > 50285-71-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 145.15974 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9058 2.1188 0.0000 O 0 0 3.8224 2.6347 0.0000 N 0 0 2.5792 1.7803 0.0000 N 0 0 1.4564 2.7750 0.0000 C 0 0 0.0000 3.1339 0.0000 C 0 0 -1.4564 2.7750 0.0000 C 0 0 -2.5792 1.7803 0.0000 C 0 0 -3.1111 0.3777 0.0000 C 0 0 -2.9303 -1.1113 0.0000 C 0 0 -2.0782 -2.3458 0.0000 C 0 0 -0.7500 -3.0429 0.0000 C 0 0 0.7500 -3.0429 0.0000 C 0 0 2.0782 -2.3458 0.0000 C 0 0 2.9303 -1.1113 0.0000 C 0 0 3.1111 0.3778 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 3 1 0 M END > O=NN1CCCCCCCCCCCC1 > 40580-89-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 212.33176 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1c(C)c(N)c(cc1N)N(=O)O > 97629-28-2 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 183.20772 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 M END > CN(Cc1ccc(C)cc1)N=O > 62783-50-0 > CCRIS > 0 > . > SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986 > 0 > 1 > 0 > 1 > 164.20438 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > Cc1ccc(cc1N=O)N(=O)O > 82414-02-6 > CCRIS > 1 > . > COUCH,DB, ABERNETHY,DJ AND ALLEN,PF, THE EFFECT OF BIOTRANSFORMATIONOF 2,4-DINITROTOLUENE ON ITS MUTAGENIC POTENTIAL, MUTAGENESIS 2(6):415-418,1987 > 0 > 1 > 0 > 0 > 168.15002 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cccc(C)c1N > 87-62-7 > EPA3 > 1 > DR0006218 > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 121.17964 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1cc(ccc1N)N(=O)O > 99-52-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 154.1665 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5568 -2.4023 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 2 20 1 0 20 21 2 0 20 22 1 0 M END > CC(C)(Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2)C(=O)O > 42017-89-0 > EPA1 > 0 > PROCETOFE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 318.7516 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 8 17 1 0 17 18 2 0 18 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(N)cc2)cc1 > 2687-41-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 242.27316 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > NNc1ccccc1 > 100-63-0 > VITIC > 1 > PHENYLHYD;PHHYDRHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 108.14112 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.8628 -2.5689 0.0000 O 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > O=C1c2ccccc2CCc3ccccc13 > 1210-35-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 208.25518 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1.3000 -0.4500 0.0000 C 0 0 2.3394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > CC(C)(C)N > 75-64-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 73.13683 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 M END > O=C1OC(=O)C=C1 > 108-31-6 > VITIC > 0 > MALEICANH;MVE-4;PVM-MA;WSP-2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 98.05688 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 -0.8600 -5.8900 0.0000 O 0 0 -2.3900 -6.0300 0.0000 C 0 0 -3.0200 -4.6500 0.0000 C 0 0 -1.8800 -3.5900 0.0000 C 0 0 -0.5400 -4.3400 0.0000 C 0 0 0.8000 -3.5900 0.0000 C 0 0 0.8000 -2.0600 0.0000 C 0 0 2.1500 -1.3000 0.0000 C 0 0 2.1500 0.2100 0.0000 C 0 0 0.8000 0.9800 0.0000 C 0 0 0.8000 2.5600 0.0000 C 0 0 -0.5400 3.3200 0.0000 C 0 0 -1.8800 2.5600 0.0000 C 0 0 -1.8800 1.0200 0.0000 C 0 0 -3.2100 0.2500 0.0000 C 0 0 -3.2100 -1.3000 0.0000 C 0 0 -1.8800 -2.0600 0.0000 C 0 0 -0.5400 -1.3000 0.0000 C 0 0 -0.5400 0.2100 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > o1ccc2c1cc3ccc4cccc5ccc2c3c45 > 96918-24-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 242.27139 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Cc1cccc2cccnc12 > 611-32-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 143.18516 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.5886 -6.0033 0.0000 C 0 0 1.5513 -5.4000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -2.5916 -6.0087 0.0000 C 0 0 -2.5913 -7.2087 0.0000 C 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1872 -7.5117 0.0000 C 0 0 -6.4854 -8.2648 0.0000 C 0 0 -6.4837 -9.4648 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCC(CC)COC(=O)c1cccc(c1)C(=O)OCC(CC)CCCC > 137-89-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 390.55611 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 1.8408 -4.2089 0.0000 C 0 0 3.3408 -4.2142 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > C1OC1Oc2ccccc2 > 79526-11-7 > CCRIS > 1 > . > PARK,KK, KIM,HW, PARK,MK AND AHN,YH, CARCINOGENICITY OF PHENYL VINYLETHER AND ITS EPOXIDE, ENVIRON. MUTAGENS CARCINOG. 17(2):109-119,1997 > 0 > 1 > 0 > 1 > 136.14792 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 M END > CC(C)(C)c1cc(O)ccc1O > 1948-33-0 > VITIC > 0 > TENOXTBHQ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 166.21696 > CV4 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -6.2101 2.0235 0.0000 C 0 0 -6.2811 0.8256 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 0.1437 -1.5806 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 N 0 0 0.4093 -2.8970 0.0000 C 0 0 2.5167 -2.9068 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 0.1046 4.3742 0.0000 O 0 0 1.1273 5.0020 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -2.1373 2.7161 0.0000 O 0 0 -1.0921 0.6322 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -6.0657 -2.1854 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 13 15 1 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 20 22 2 0 22 5 1 0 22 9 1 0 6 23 1 0 23 24 2 0 24 3 1 0 24 25 1 0 M END > COc1cc2c(CC3c4c(CCN3(C)C)cc(OC)c(O)c24)cc1O > 7224-61-5 > CCRIS > 0 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 0 > 0 > 0 > 343.4168 > CV4 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 15.5999 -1.2000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 M END > CCC=CC=CC=CC=COCC(O)CO > 108670-78-6 > CCRIS > 1 > . > GOVINDAN,SV, KINGSTON,DGI, GUNATILAKA,AAL, VAN TASSELL,RL, WILKINS,TD,DE WIT,PP, VAN DER STEEG,M AND VAN DER GEN,A, SYNTHESIS AND BIOLOGICAL ACTIVITYOF ANALOGS OF FECAPENTAENE-12, J. NAT. PROD. 50(1): 75-83, 1987 > 0 > 1 > 0 > 1 > 224.2961 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > O=Nc1cccc(c1)c2ccccc2 > 105361-86-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 183.20596 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.5690 -4.8871 0.0000 C 0 0 1.1900 -3.7485 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 5.9752 -5.7969 0.0000 Cl 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 2 0 17 12 1 0 M END > CCN(C(=O)CCCl)c1snc2ccccc12 > 68268-11-1 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 268.76242 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -2.3554 1.5166 0.0000 C 0 0 -1.3200 0.9100 0.0000 C 0 0 0.0000 1.6500 0.0000 C 0 0 1.2700 0.9100 0.0000 C 0 0 2.5800 1.6500 0.0000 C 0 0 3.8900 0.9100 0.0000 C 0 0 3.8900 -0.5600 0.0000 C 0 0 1.2700 -0.5600 0.0000 C 0 0 0.0000 -1.3100 0.0000 C 0 0 0.0000 -2.7900 0.0000 C 0 0 -1.3200 -3.5400 0.0000 C 0 0 -2.6300 -2.7900 0.0000 C 0 0 -3.9400 -3.5400 0.0000 C 0 0 -3.9420 -4.7400 0.0000 O 0 0 -5.2400 -2.7900 0.0000 C 0 0 -6.2791 -3.3902 0.0000 O 0 0 -5.2400 -1.3100 0.0000 C 0 0 -5.1500 0.1400 0.0000 O 0 0 -3.9400 -0.5600 0.0000 C 0 0 -2.6300 -1.3100 0.0000 C 0 0 -1.3200 -0.5600 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 17 1 0 19 20 1 0 20 12 1 0 20 21 2 0 21 2 1 0 21 9 1 0 M END > Cc1cc2CCCc2c3ccc4C(O)C(O)C5OC5c4c13 > 145679-85-2 > CCRIS > 1 > . > PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOG ENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993 > 0 > 1 > 0 > 1 > 282.33371 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 4.0971 -5.6353 0.0000 C 0 0 4.8054 -4.6666 0.0000 C 0 0 5.9984 -4.7960 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8742 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 4.1955 0.2934 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CC(C)C1=C(C)N(C)N(C1=O)c2ccccc2 > 479-92-5 > EPA1 > 0 > PROPYPHEN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 230.30552 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 S 0 0 2.5951 -3.0039 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 1 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > C(SSCc1ccccc1)c2ccccc2 > 150-60-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 246.39095 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 N 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 6 1 0 13 14 1 0 14 15 2 0 15 4 1 0 15 16 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Cc1cc2cc3cc(C)c(N)cc3nc2cc1N > 135-49-9 > EPA1 > 1 > ACRIDINEY > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 237.2997 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -0.1363 3.9856 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3cc4CCCCc4c5ccc1c2c35 > 88598-56-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 303.35448 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 M END > OCCNC(=O)N(CCCl)N=O > 60784-46-5 > EPA1 > 1 > ELMUSTINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 195.6042 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CN(=O)O > 18137-96-7 > CCRIS > 0 > . > DAYAL,R, GESCHER,A, HARPUR,ES, PRATT,I AND CHIPMAN,JK, COMPARISON OFTHE HEPATOTOXICITY IN MICE AND THE MUTAGENICITY OF THREE NITROALKANES, FUNDAM.APPL. TOXICOL. 13(2):341-348, 1989 > 0 > 0 > 0 > 0 > 63.0559 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 N 0 0 1.3070 5.2502 0.0000 C 0 0 2.6060 6.0003 0.0000 C 0 0 2.6060 7.5003 0.0000 C 0 0 1.3070 8.2503 0.0000 C 0 0 0.0079 7.5003 0.0000 C 0 0 0.0079 6.0003 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 4 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Cc1cc(N=Nc2ccccc2)c(N)cc1N > 5042-54-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 226.27706 > CV1 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 0.5034 -5.9799 0.0000 C 0 0 0.1435 -4.8351 0.0000 C 0 0 1.1579 -3.7301 0.0000 C 0 0 0.7080 -2.2991 0.0000 C 0 0 -0.7562 -1.9732 0.0000 C 0 0 -1.1161 -0.8285 0.0000 C 0 0 -1.7705 -3.0783 0.0000 C 0 0 -1.3206 -4.5093 0.0000 C 0 0 -2.1321 -5.3933 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.8560 -0.2269 0.0000 O 0 0 4.1116 -0.9976 0.0000 S 0 0 5.0561 -1.7378 0.0000 O 0 0 4.2438 0.1951 0.0000 O 0 0 3.7791 -2.4534 0.0000 C 0 0 4.6527 -3.6777 0.0000 C 0 0 4.0020 -5.0510 0.0000 C 0 0 2.5124 -5.1788 0.0000 C 0 0 1.6372 -3.9364 0.0000 C 0 0 2.2895 -2.5812 0.0000 C 0 0 1.3098 0.2286 0.0000 C 0 0 -0.1441 0.5977 0.0000 C 0 0 -0.5513 2.0413 0.0000 C 0 0 -1.7144 2.3366 0.0000 C 0 0 0.4953 3.1159 0.0000 C 0 0 0.1694 4.2708 0.0000 O 0 0 1.9491 2.7468 0.0000 C 0 0 2.3564 1.3031 0.0000 C 0 0 3.5195 1.0078 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 10 1 0 20 15 1 0 10 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 21 1 0 28 29 1 0 M END > Cc1cc(c(C)cc1O)C2(OS(=O)(=O)c3ccccc23)c4cc(C)c(O)cc4C > 125-31-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 410.48278 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 3.8990 -0.7508 0.0000 N 0 0 3.9026 0.7500 0.0000 C 0 0 4.9429 1.3482 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6377 -2.1009 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 18 9 1 0 M END > CCN(CC)S(=O)(=O)c1ccc(NC(=O)C)cc1 > 2080-32-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 270.34792 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 N 0 0 -6.2352 0.9050 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1933 2.7032 0.0000 C 0 0 6.2352 0.9050 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 12 18 1 0 18 19 1 0 18 20 1 0 M END > CN(C)c1ccc2cc3ccc(cc3nc2c1)N(C)C > 65-61-2 > EPA1 > 1 > ACRORANGE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 265.35285 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 Cl 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.9150 -3.7418 0.0000 C 0 0 4.9496 -3.1338 0.0000 O 0 0 3.9270 -5.2425 0.0000 C 0 0 5.2305 -5.9849 0.0000 C 0 0 5.2394 -7.4848 0.0000 C 0 0 3.9449 -8.2426 0.0000 C 0 0 2.6414 -7.5003 0.0000 C 0 0 2.6324 -6.0004 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 9 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 2 1 0 26 6 2 0 M END > Clc1cccc2C(=O)c3c(NC(=O)c4ccccc4)cccc3C(=O)c12 > 117-05-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 361.77788 > CV1 $$$$ SciTegic02060916132D 66 72 0 0 0 0 999 V2000 0.9525 7.1393 0.0000 O 0 0 -0.2283 6.9255 0.0000 C 0 0 -1.0036 7.8414 0.0000 O 0 0 -0.7347 5.5127 0.0000 C 0 0 0.2328 4.3664 0.0000 C 0 0 -0.2762 2.9554 0.0000 C 0 0 -1.7527 2.6907 0.0000 C 0 0 -1.7515 1.1898 0.0000 O 0 0 -3.0502 0.4376 0.0000 P 0 0 -4.0268 -0.6739 0.0000 N 0 0 -3.5116 -2.0826 0.0000 P 0 0 -2.0340 -2.3407 0.0000 N 0 0 -1.0716 -1.1901 0.0000 P 0 0 -1.5869 0.2186 0.0000 N 0 0 -1.1057 -2.6702 0.0000 O 0 0 0.1565 -3.4822 0.0000 C 0 0 0.1127 -4.9804 0.0000 C 0 0 1.3894 -5.7678 0.0000 C 0 0 2.7097 -5.0558 0.0000 C 0 0 2.7533 -3.5565 0.0000 C 0 0 1.4766 -2.7690 0.0000 C 0 0 3.9888 -5.8411 0.0000 C 0 0 5.0442 -5.2700 0.0000 O 0 0 3.9560 -7.0406 0.0000 O 0 0 -0.1497 -0.0313 0.0000 O 0 0 1.3289 -0.2885 0.0000 C 0 0 2.2742 0.8778 0.0000 C 0 0 3.7557 0.6430 0.0000 C 0 0 4.2931 -0.7575 0.0000 C 0 0 3.3489 -1.9231 0.0000 C 0 0 1.8674 -1.6882 0.0000 C 0 0 5.7749 -0.9955 0.0000 C 0 0 6.2032 -2.1165 0.0000 O 0 0 6.5318 -0.0643 0.0000 O 0 0 -4.7763 -1.3130 0.0000 O 0 0 -6.1106 -2.0001 0.0000 C 0 0 -7.3862 -1.2131 0.0000 C 0 0 -8.7065 -1.9251 0.0000 C 0 0 -8.7500 -3.4245 0.0000 C 0 0 -7.4733 -4.2119 0.0000 C 0 0 -6.1531 -3.4999 0.0000 C 0 0 -10.0696 -4.1395 0.0000 C 0 0 -10.1027 -5.3391 0.0000 O 0 0 -11.0920 -3.5114 0.0000 O 0 0 -2.9690 -3.4604 0.0000 O 0 0 -3.9310 -4.6123 0.0000 C 0 0 -3.3936 -6.0141 0.0000 C 0 0 -4.3377 -7.1797 0.0000 C 0 0 -5.8192 -6.9449 0.0000 C 0 0 -6.3566 -5.5444 0.0000 C 0 0 -5.4124 -4.3788 0.0000 C 0 0 -6.7663 -8.1091 0.0000 C 0 0 -7.9512 -7.9196 0.0000 O 0 0 -6.3383 -9.2302 0.0000 O 0 0 -4.5290 0.6957 0.0000 O 0 0 -5.0457 2.1048 0.0000 C 0 0 -6.5230 2.3648 0.0000 C 0 0 -7.0366 3.7742 0.0000 C 0 0 -6.0728 4.9236 0.0000 C 0 0 -4.5955 4.6636 0.0000 C 0 0 -4.0819 3.2543 0.0000 C 0 0 -6.5837 6.3348 0.0000 C 0 0 -5.8113 7.2532 0.0000 O 0 0 -7.7652 6.5448 0.0000 O 0 0 -2.7201 3.8370 0.0000 C 0 0 -2.2111 5.2480 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 13 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 1 0 11 35 1 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 36 1 0 39 42 1 0 42 43 2 0 42 44 1 0 11 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 46 1 0 49 52 1 0 52 53 2 0 52 54 1 0 9 55 1 0 55 56 1 0 56 57 2 0 57 58 1 0 58 59 2 0 59 60 1 0 60 61 2 0 61 56 1 0 59 62 1 0 62 63 2 0 62 64 1 0 7 65 1 0 65 66 2 3 66 4 1 0 M END > OC(=O)C1CC=C(OP2(NP(NP(N2)(Oc3ccc(cc3)C(=O)O)Oc4ccc(cc4)C(=O)O)(Oc5ccc(cc5)C(=O)O)Oc6ccc(cc6)C(=O)O)Oc7ccc(cc7)C(=O)O)C=C1 > 69322-61-8 > CCRIS > 0 > . > ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992 > 0 > 0 > 0 > 0 > 965.6817 > CV2 $$$$ SciTegic02060916132D 23 23 0 0 0 0 999 V2000 12.7394 -1.3297 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.2938 -3.7562 0.0000 C 0 0 1.2900 -4.9562 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 S 0 0 -2.3471 -5.8487 0.0000 O 0 0 -1.3089 -6.4502 0.0000 O 0 0 -0.2688 -5.8520 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 M END > CCCCCCCCCc1ccccc1C(CO)OS(=O)(=O)O > 9014-90-8 > CCRIS > 0 > . > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 344.46622 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2964 2.9981 0.0000 S 0 0 2.3353 3.5988 0.0000 O 0 0 0.2570 3.5978 0.0000 O 0 0 1.2959 4.1981 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 7 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 M END > Oc1ccc2cc(cc(c2c1)S(=O)(=O)O)S(=O)(=O)O > 842-19-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 304.29631 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 I 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 I 0 0 1.3000 1.9500 0.0000 I 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > IC(I)I > 75-47-8 > VITIC > 1 > IODOFORM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 393.73205 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 M END > ClCBr > 74-97-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 129.38358 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5989 1.5003 0.0000 C 0 0 -3.8133 2.3171 0.0000 N 0 0 -3.3514 3.7442 0.0000 C 0 0 -4.0578 4.7143 0.0000 O 0 0 -1.8514 3.7459 0.0000 N 0 0 -1.3863 2.3198 0.0000 C 0 0 -0.4404 1.9952 0.0000 O 0 0 -3.8974 0.7469 0.0000 C 0 0 -3.8943 -0.7531 0.0000 C 0 0 -5.1918 -1.5058 0.0000 C 0 0 -6.4924 -0.7585 0.0000 C 0 0 -6.4955 0.7415 0.0000 C 0 0 -5.1980 1.4942 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 8 1 0 13 14 2 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > Oc1ccc(cc1)C2(NC(=O)NC2=O)c3ccccc3 > 2784-27-2 > CCRIS > 0 > HOPHENYTO > LEONARD,A, DE MEESTER,C, FABRY,L, DE SAINT-GEORGES,L AND DUMONT,P,LACK OF MUTAGENICITY OF DIPHENYLHYDANTOIN IN IN VITRO SHORT-TERM TESTS, MUTAT.RES. 137(2-3):79-88, 1984 > 0 > 0 > 0 > 0 > 268.26738 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 8 2 0 17 11 1 0 M END > CCCCC(=O)Nc1snc2ccc(Cl)cc12 > 91991-22-9 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 268.76242 > CV1 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 M END > C=CC(=O)OCCCCCOC(=O)C=C > 36840-85-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.24234 > CV2 $$$$ SciTegic02060916132D 35 39 0 0 0 0 999 V2000 -4.7047 -3.5152 0.0000 C 0 0 -4.7184 -2.3153 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 N 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 4.3693 2.9269 0.0000 O 0 0 5.4036 2.3184 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 1.7385 4.4541 0.0000 O 0 0 0.6949 5.0465 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -4.7022 0.7916 0.0000 C 0 0 -4.6544 2.2917 0.0000 C 0 0 -3.3196 3.0026 0.0000 N 0 0 -3.2766 4.4993 0.0000 C 0 0 -4.5693 5.2853 0.0000 C 0 0 -5.8867 4.5742 0.0000 C 0 0 -7.1611 5.3598 0.0000 C 0 0 -8.4785 4.6487 0.0000 C 0 0 -9.7545 5.4387 0.0000 O 0 0 -9.7184 6.6382 0.0000 C 0 0 -8.5214 3.1520 0.0000 C 0 0 -9.8408 2.4365 0.0000 O 0 0 -9.8735 1.2369 0.0000 C 0 0 -7.2470 2.3665 0.0000 C 0 0 -5.9297 3.0776 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 5 1 0 18 19 1 0 19 20 1 0 20 3 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 28 31 2 0 31 32 1 0 32 33 1 0 31 34 1 0 34 35 2 0 35 22 1 0 35 26 1 0 M END > CCC1CN2CCc3cc(OC)c(OC)cc3C2CC1CC4NCCc5cc(OC)c(OC)cc45 > 316-42-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 480.63889 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > CCNc1cc(O)ccc1C > 120-37-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 151.20562 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -7.7933 -0.4155 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 17 20 1 0 20 7 1 0 20 21 2 0 21 10 1 0 21 14 1 0 M END > Cc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 > 70644-19-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV4 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 2 0 9 1 1 0 M END > c1ccc2[nH]ccc2c1 > 120-72-9 > EPA1 > 0 > INDOLE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 117.14788 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > COc1ccc(OC)cc1 > 150-78-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 138.1638 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 5.3963 0.9614 0.0000 O 0 0 4.2567 0.5852 0.0000 N 0 0 3.9511 -0.8815 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > O=NN1CCCC1c2cccnc2 > NOCAS_M256 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 177.20314 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CCCCCCCCO > 111-87-5 > CCRIS > 0 > OCTANOL > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEAL TH LAW, (SUPPL),1997 > 0 > 0 > 0 > 0 > 130.22791 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 10 11 1 0 M END > ON(=O)c1cccc(Cl)c1Cl > 3209-22-1 > CCRIS > 0 > . > HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983 > 0 > 0 > 0 > 0 > 194.0154 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 M END > O=CC=CC=O > 3675-13-6 > CCRIS > 1 > . > PETERSON,LA NARUKO,KC AND PREDECKI,DP, A REACTIVE METABOLITE OF FURAN,CIS-2-BUTENE-1,4-DIAL, IS MUTAGENIC IN THE AMES ASSAY, CHEM. RES. TOXICOL.13(7):531-534, 2000 > 0 > 0 > 0 > 1 > 84.07336 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Nc1ccccc1N > 95-54-5 > VITIC > 1 > NSC170895;PHENYLENO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 108.14112 > TRAIN $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.5563 2.3639 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.7766 2.9348 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 20 11 1 0 M END > Cc1cccc2c1cc(C)c3c4ccccc4ccc23 > 52171-92-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 256.34103 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -3.8563 -5.3128 0.0000 O 0 0 -2.8131 -4.7196 0.0000 N 0 0 -1.7780 -5.3267 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 11 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON(=O)c1c2CCC=Cc2c3ccc4cccc5ccc1c3c45 > 132742-05-3 > CCRIS > 0 > . > FU,PP, JUNG,H, VON TUNGELN,LS AND HEFLICH,RH, MUTAGENICITY OFMONONITRODIHYDROBENZO[A]PYRENES, MUTAT. RES. 245(4):277-285, 1990 > 0 > 1 > 0 > 0 > 301.33859 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -1.9070 2.1935 0.0000 O 0 0 -1.9070 0.9935 0.0000 C 0 0 -0.6089 0.2243 0.0000 N 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 N 0 0 -1.9070 -2.0191 0.0000 C 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 3 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 M END > O=C1N2Cc3ccccc3C(=O)N2Cc4ccccc14 > 21626-89-1 > EPA1 > 0 > DIFTALONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 264.27868 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2Oc3ccccc3Oc2c1 > 38178-41-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 231.20416 > CV5 $$$$ SciTegic02060916132D 4 4 0 0 0 0 999 V2000 -1.7892 -1.0330 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 M END > CC1CS1 > 1072-43-1 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y88 > 0 > 0 > 0 > 0 > 74.14474 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 N 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -2.6394 0.8543 0.0000 N 0 0 -3.5300 0.0501 0.0000 O 0 0 -2.8910 2.0276 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 4 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > NC(=O)c1csc(c1)N(=O)O > 36050-09-6 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 174.17774 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > c1cnc2c(c1)ccc3cccnc23 > 66-71-7 > VITIC > 0 > PHENANTHR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 180.20531 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 3.8971 3.7500 0.0000 C 0 0 3.8971 5.2500 0.0000 C 0 0 2.5980 6.0000 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5085 -1.7165 0.0000 C 0 0 -2.3518 -3.2083 0.0000 C 0 0 -0.9815 -3.8184 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 4 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 1 1 0 19 20 2 0 20 3 1 0 20 15 1 0 M END > C1=Cc2c3cc4ccccc4cc3cc5cccc1c25 > 16683-64-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 252.30928 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 M END > CC=CC > 107-01-7 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 56.10632 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -4.3805 4.1979 0.0000 C 0 0 -2.8805 4.2027 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 14 6 1 0 M END > OC(C1CO1)c2ccc3OCOc3c2 > 59901-91-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 194.184 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 3.2889 -2.9638 0.0000 O 0 0 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5085 -1.7165 0.0000 C 0 0 -2.3518 -3.2083 0.0000 C 0 0 -0.9815 -3.8184 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 4 1 0 21 16 1 0 M END > O1C2C1c3c4ccc5ccccc5c4cc6cccc2c36 > 93673-31-5 > CCRIS > 1 > . > BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 19 87 > 0 > 1 > 0 > 1 > 268.30867 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 8 17 1 0 17 18 2 0 18 5 1 0 M END > CC(=O)Nc1ccc(Cc2ccc(N)cc2)cc1 > 24367-94-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.30034 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 1.2990 -2.2506 0.0000 C 0 0 0.6280 -3.5038 0.0000 C 0 0 -0.1218 -2.2046 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.5377 1.3469 0.0000 Cl 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > OC(C1CC1)(c2ccc(Cl)cc2)c3ccc(Cl)cc3 > 14088-71-2 > EPA1 > 0 > PROCLONOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 293.18776 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > ON(=O)c1ccc2snc(Cl)c2c1 > 30747-87-6 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 216.6448 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -7.5597 1.1834 0.0000 O 0 0 -6.4761 1.6989 0.0000 N 0 0 -6.3812 2.8952 0.0000 O 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 N 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 9 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON(=O)c1ccc2nc3c(cc2c1)c4cccc5cccc3c45 > 94223-88-8 > CCRIS > 1 > . > RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993 > 0 > 1 > 0 > 0 > 300.31077 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > O=C1c2ccccc2Cc3ccccc13 > 90-44-8 > EPA1 > 1 > DR0032419 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 194.2286 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Nc1ccc(Cl)c(N)c1 > 5131-60-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 142.58617 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Fc1ccccn1 > 372-48-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 97.09036 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Oc1ccc2c(O)c3ccccc3cc2c1O > 577-33-3 > EPA1 > 1 > ANTHRAROB > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 226.2274 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 O 0 0 -6.7379 -3.6166 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 19 10 1 0 8 20 1 0 20 21 2 0 21 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(NC(=O)C)cc2)cc1 > 3070-86-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 284.30984 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 3 0 M END > COC(=O)C(=C)C#N > 137-05-3 > VITIC > 1 > MECRYLATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 111.0987 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 3 1 0 M END > O=Nc1ccc(Oc2ccccc2)cc1 > 52671-42-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 199.20536 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > ON(=O)c1ccccc1 > 98-95-3 > VITIC > 0 > NITROBEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 125.12528 > CV3 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 1.3497 0.0000 S 0 0 1 2 2 0 2 3 2 0 M END > O=C=S > 463-58-1 > EPA3 > 1 > COS > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > -1 > 0 > 0 > 60.0751 > CV5 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.6391 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 0.2606 0.1503 0.0000 Br 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(CSC(F)(F)C(Cl)Br)C(=O)O > 142628-08-8 > CCRIS > 1 > . > FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2) :157-163,1994 > 0 > 0 > 0 > 1 > 298.53338 > CV5 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 6.2421 2.3976 0.0000 C 0 0 5.2063 4.1994 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > CC(O)CN(CC(C)O)CC(C)O > NOCAS_M492 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.26794 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(N(C)C)c1ccccc1 > 2449-49-2 > CCRIS > 0 > . > TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993 > 0 > 0 > 0 > 0 > 149.2328 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2100 -4.1062 0.0000 C 0 0 5.5026 -3.1368 0.0000 O 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 7 1 0 11 12 1 0 9 13 1 0 13 14 2 0 13 15 1 0 M END > COCC(O)Cn1cc(nc1Cl)N(=O)O > NOCAS_M192 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 237.64088 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8477 2.9320 0.0000 N 0 0 -0.8544 4.1320 0.0000 O 0 0 -1.8838 2.3266 0.0000 O 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 14 18 1 0 18 19 2 0 18 20 1 0 8 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1ccc2c(cc3cccc(c3c2c1)N(=O)O)N(=O)O > 159092-85-0 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26952 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -10.1370 3.1480 0.0000 C 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.1327 5.8492 0.0000 O 0 0 -8.0544 5.8453 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc(cc2)N(C)C(=O)C > 33804-48-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 296.36689 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -4.4471 -3.9306 0.0000 O 0 0 -5.2518 -3.0404 0.0000 N 0 0 -6.4250 -3.2926 0.0000 O 0 0 -4.7900 -1.6200 0.0000 C 0 0 -5.8200 0.1300 0.0000 C 0 0 -4.6600 1.1400 0.0000 C 0 0 -4.6600 2.7000 0.0000 C 0 0 -3.3400 3.4400 0.0000 C 0 0 -2.0200 2.7000 0.0000 C 0 0 -2.0200 1.1400 0.0000 C 0 0 -0.6700 0.3800 0.0000 C 0 0 0.6700 1.1400 0.0000 C 0 0 2.0000 0.3700 0.0000 C 0 0 3.3400 1.1200 0.0000 C 0 0 4.6800 0.3700 0.0000 C 0 0 4.6800 -1.1200 0.0000 C 0 0 3.3400 -1.9200 0.0000 C 0 0 2.0000 -1.1500 0.0000 C 0 0 0.6700 -1.9200 0.0000 C 0 0 -0.6700 -1.1500 0.0000 C 0 0 -2.0200 -1.9200 0.0000 C 0 0 -3.3400 -1.1500 0.0000 C 0 0 -3.3400 0.3800 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 20 1 0 20 11 1 0 20 21 2 0 21 22 1 0 22 4 1 0 22 23 2 0 23 6 1 0 23 10 1 0 M END > ON(=O)C1=Cc2cccc3c4cc5ccccc5cc4cc1c23 > 107673-67-6 > CCRIS > 1 > . > GOLDRING,JM, BALL,LM, SANGAIAH,R AND GOLD,A, MUTAGENIC ACTIVITY OFNITRO-SUBSTITUTED CYCLOPENTA-FUSED POLYCYCLIC AROMATIC HYDROCARBONS TOWARDSSALMONELLA TYPHIMURIUM, MUTAT. RES. 187(2):67-77, 1987 > 0 > 1 > 0 > 0 > 299.32271 > CV3 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4933 0.7599 0.0000 C 0 0 5.4522 1.3566 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > CCCCC(CC)COC(=O)c1ccccc1C(=O)O > NOCAS_M479 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 278.34348 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 7.1461 -2.8196 0.0000 N 0 0 6.4437 -1.8466 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > NNc1nc(cs1)c2ccc(N)cc2 > 26049-71-8 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 1 > 206.2675 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Cc1ccc(NN=NCc2ccccc2)cc1 > 17683-09-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 225.289 > CV2 $$$$ SciTegic02060916132D 62 61 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 N 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 N 0 0 32.4998 0.7500 0.0000 C 0 0 32.4997 1.9500 0.0000 O 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 N 0 0 38.9997 0.0000 0.0000 C 0 0 38.9997 -1.2000 0.0000 O 0 0 40.2997 0.7500 0.0000 C 0 0 40.2997 1.9500 0.0000 C 0 0 41.5997 0.0000 0.0000 N 0 0 42.8997 0.7500 0.0000 C 0 0 42.8997 1.9500 0.0000 O 0 0 44.1997 0.0000 0.0000 C 0 0 44.1997 -1.2000 0.0000 C 0 0 45.4997 0.7500 0.0000 O 0 0 46.7996 0.0000 0.0000 C 0 0 46.7966 -1.5008 0.0000 C 0 0 47.8347 -2.1026 0.0000 O 0 0 45.4957 -2.2494 0.0000 C 0 0 44.4575 -1.6476 0.0000 O 0 0 45.4926 -3.7502 0.0000 C 0 0 44.4526 -4.3487 0.0000 O 0 0 48.0996 0.7500 0.0000 C 0 0 49.3996 0.0000 0.0000 N 0 0 50.6996 0.7500 0.0000 C 0 0 51.7390 0.1503 0.0000 O 0 0 50.6996 1.9500 0.0000 C 0 0 48.1027 2.2508 0.0000 C 0 0 49.1428 2.8494 0.0000 O 0 0 36.4028 -1.5008 0.0000 C 0 0 37.4429 -2.0994 0.0000 O 0 0 35.3646 -2.1026 0.0000 N 0 0 29.9029 2.2508 0.0000 C 0 0 30.9429 2.8494 0.0000 O 0 0 28.8647 2.8526 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 43 50 1 0 50 51 1 0 51 52 1 0 52 53 2 0 52 54 1 0 50 55 1 0 55 56 2 0 31 57 1 0 57 58 2 0 57 59 1 0 25 60 1 0 60 61 2 0 60 62 1 0 M END > CCCCCCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)CCC(NC(=O)C(C)NC(=O)C(C)OC(C(O)C(O)CO)C(NC(=O)C)C=O)C(=O)N)C(=O)O > 78113-36-7 > CCRIS > 0 > . > SHIMADA,H, HATTORI,C AND SATO,T, MUTAGENICITY STUDIES OF MUROCTASIN,ARZNEIM.-FORSCH. 38(7A):1031-1033, 1988 > 0 > 0 > 0 > 0 > 887.11182 > CV1 $$$$ SciTegic02060916132D 4 4 0 0 0 0 999 V2000 -1.7892 -1.0330 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 M END > CC1CO1 > NOCAS_M91 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 58.07914 > TRAIN $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 C 0 0 1.3092 5.2494 0.0000 C 0 0 2.6108 5.9949 0.0000 C 0 0 3.9072 5.2405 0.0000 C 0 0 3.9020 3.7405 0.0000 C 0 0 2.6004 2.9949 0.0000 C 0 0 5.2111 5.9837 0.0000 N 0 0 6.2474 5.3786 0.0000 O 0 0 5.2173 7.1837 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2122 -3.8625 0.0000 N 0 0 -0.7464 -5.2884 0.0000 N 0 0 0.7536 -5.2860 0.0000 C 0 0 1.6387 -6.4949 0.0000 N 0 0 3.1308 -6.3335 0.0000 C 0 0 3.6153 -5.2356 0.0000 O 0 0 4.0175 -7.5444 0.0000 C 0 0 5.5090 -7.3853 0.0000 C 0 0 6.3927 -8.5974 0.0000 C 0 0 5.7848 -9.9687 0.0000 C 0 0 4.2933 -10.1279 0.0000 C 0 0 3.4096 -8.9158 0.0000 C 0 0 1.2149 -3.8587 0.0000 S 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 4 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 2 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 22 32 1 0 32 19 1 0 M END > OC1=CC(=Nc2ccc(cc2)N(=O)O)C(=O)C=C1c3nnc(NC(=O)c4ccccc4)s3 > 220042-15-9 > CCRIS > 1 > . > HASSAN,MA, MASLAT,AO, ABUSSAUD,M, AHMED,IC AND ALKOFAHI,AS, SYNTHESISOF 2,5-DISUBSTITUTED-1,4-BENZOQUINONE DERIVATIVES AS POTENTIAL ANTIMICROBIAL ANDCYTOTOXIC AGENTS, ARCH. PHARM. 331(12):385-388, 199 8 > 0 > 1 > 0 > 0 > 449.4393 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1c(cccc1N(=O)O)N(=O)O > 606-20-2 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 186.1653 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 F 0 0 4.9391 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > FC(F)(F)C(=O)C(F)(F)F > 13098-39-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 166.02191 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 F 0 0 -2.5984 -2.7004 0.0000 F 0 0 -3.6377 -2.1009 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > CN(C)C(=O)Nc1cccc(c1)C(F)(F)F > 2164-17-2 > VITIC > 0 > FLUOMETUR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 232.20234 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 N 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.1394 1.3342 0.0000 C 0 0 -9.0969 -0.4636 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 8 18 1 0 18 19 2 0 19 5 1 0 M END > COCCc1ccc(OCC(O)CNC(C)C)cc1 > 37350-58-6 > CCRIS > 0 > METOPROLO;METOPRBES;METOPRFUM;METOPRSUC;METOPRTRT > OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983 > 1 > 0 > 0 > 0 > TRAIN > 267.3639 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.0013 3.1457 0.0000 O 0 0 -4.3396 1.9944 0.0000 S 0 0 -5.5059 1.7121 0.0000 O 0 0 -5.1674 2.8632 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > OS(=O)(=O)c1ccc2ccc3cccc4ccc1c2c34 > 26651-23-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 282.31379 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.5966 -2.7008 0.0000 C 0 0 2.5991 -1.5008 0.0000 C 0 0 3.2352 -0.2689 0.0000 C 0 0 3.9838 -1.5688 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CC1(CO1)c2ccc(cc2)c3ccccc3 > 64371-62-6 > CCRIS > 1 > . > ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986 > 0 > 1 > 0 > 1 > 210.27106 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 0 4 9 1 0 M END > OC(=O)C(=C(Cl)C=O)Cl > 87-56-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 168.96288 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CCCCCC(=O)O > 142-62-1 > EPA1 > 0 > CAPROATE;CAPRYLANA;JM-299 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 116.15827 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 Cl 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Clc1ccc2Oc3cc(Cl)ccc3Oc2c1 > 33857-26-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 253.08084 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1c(Cl)cc(cc1Cl)N(=O)O > 99-30-9 > EPA2 > 1 > DICHLORON > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 209.03004 > CV5 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 3.9600 9.2247 0.0000 C 0 0 3.9520 8.2248 0.0000 C 0 0 4.9865 7.6168 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 1.6121 8.0920 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 O 0 0 0.0120 3.0009 0.0000 C 0 0 -1.0226 3.6090 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6564 9.0140 0.0000 C 0 0 1.6213 9.6211 0.0000 C 0 0 3.5257 9.5082 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 4 25 1 0 25 26 1 0 25 27 1 0 M END > CC(C)N(C)(CCOC(=O)C1c2ccccc2Oc3ccccc13)C(C)C > 50-34-0 > VITIC > 0 > PROPANTBR;PROPANTHE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 369.49714 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Cc1ccc2C(=O)c3ccccc3C(=O)c2c1 > 84-54-8 > EPA1 > 0 > DR9607166 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 222.23869 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 5 1 0 M END > CC(=O)Nc1ccc(Sc2ccccc2)cc1 > 54818-87-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 243.32412 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -8.8548 7.1583 0.0000 C 0 0 -8.8446 5.9583 0.0000 N 0 0 -10.1381 5.1973 0.0000 C 0 0 -11.4445 5.9362 0.0000 C 0 0 -12.7380 5.1752 0.0000 C 0 0 -13.7723 4.5667 0.0000 N 0 0 -7.5383 5.2194 0.0000 C 0 0 -6.2443 5.9781 0.0000 C 0 0 -4.9402 5.2369 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -6.2240 2.9782 0.0000 C 0 0 -7.5281 3.7194 0.0000 C 0 0 -3.6267 2.9927 0.0000 N 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 3 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 2 0 23 15 1 0 M END > CN(CCC#N)c1ccc(cc1)N=Nc2ccc3ncsc3c2 > 92887-88-2 > CCRIS > 1 > . > ASHBY,J, CALLANDER,RD, LEFEVRE,PA, PATON,D AND FISHWICK,B,MUTAGENICITY TO SALMONELLA OF THE MONOMETHYLAMINO AND N-CYANOETHYL ANALOGS OF 4-DIMETHYLAMINOAZOBENZENE (DAB) AND 6-DIMETHYLAMINOPHENYLAZOBENZ THIAZOLE (6BT),MUTAT. RES. 128(1):11-16, 1984 > 0 > 0 > 0 > 1 > 321.3995 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 Cl 0 0 3.8999 -0.7576 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 2.5806 -7.2040 0.0000 Cl 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 3.9040 0.4424 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 2 18 1 0 M END > ClC(=C(c1ccc(Cl)cc1)c2ccc(Cl)cc2)Cl > 72-55-9 > VITIC > 0 > DDE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 318.02531 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 N 0 0 -3.9170 -9.7482 0.0000 C 0 0 -5.2186 -10.4937 0.0000 C 0 0 -6.5150 -9.7392 0.0000 C 0 0 -6.5099 -8.2392 0.0000 C 0 0 -5.2082 -7.4937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 M END > CCCCCCCOc1ccccc1NC(=O)OCCN2CCCCC2 > 55792-21-7 > EPA1 > 0 > HEPTACAIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 362.50625 > CV3 $$$$ SciTegic02060916132D 25 24 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 2.8608 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 4.1608 -0.6002 0.0000 F 0 0 5.2000 -1.2000 0.0000 F 0 0 6.5000 0.7500 0.0000 C 0 0 5.4608 1.3502 0.0000 F 0 0 6.5000 1.9500 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 6.7608 -0.6002 0.0000 F 0 0 7.7999 -1.2000 0.0000 F 0 0 9.0999 0.7500 0.0000 C 0 0 8.0608 1.3502 0.0000 F 0 0 9.0999 1.9500 0.0000 Cl 0 0 10.3999 0.0000 0.0000 C 0 0 11.4391 -0.6002 0.0000 F 0 0 10.3999 -1.2000 0.0000 F 0 0 11.4393 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > OC(=O)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)C(F)(Cl)C(F)(F)Cl > 2923-68-4 > CCRIS > 0 > . > GODIN,CS, MYHR,BC, LAWLOR,TE, YOUNG,RR, MURLI,H AND CIFONE,MA,ASSESSMENT OF THE POTENTIAL GENOTOXICITY OF PERFLUORODECANOIC ACID ANDCHLOROTRIFLUOROETHYLENE TRIMER AND TETRAMER ACIDS, FUNDAM. APPL. TOX ICOL.18(4):557-569, 1992 > 0 > 0 > 0 > 0 > 479.88677 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.2163 5.8807 0.0000 C 0 0 -5.1815 5.2730 0.0000 O 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 16 1 0 M END > COc1ccccc1N=Nc2c(O)ccc3ccccc23 > 1229-55-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 278.30525 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9067 3.0027 0.0000 C 0 0 -4.9447 3.6050 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 M END > ON(C=O)c1ccc2ccccc2c1 > 1707-31-9 > CCRIS > 1 > . > WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988 > 0 > 0 > 0 > 1 > 187.19465 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 M END > CC(=O)c1occc1 > 1192-62-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 110.11064 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > CCCCNCC > 13360-63-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 101.19 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -2.2621 -3.2745 0.0000 O 0 0 -1.1637 -3.7578 0.0000 N 0 0 -1.0335 -4.9508 0.0000 O 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 4 1 0 18 19 2 0 19 7 1 0 19 11 1 0 M END > ON(=O)c1ccc2cccc3c4ccccc4c1c23 > 13177-28-1 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 1 > 0 > 0 > 249.26403 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > Cn1cnc2cc(ccc12)N(=O)O > 5381-78-2 > CCRIS > 0 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 1 > 0 > 0 > 179.17596 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > COc1ccccc1c2ccccc2 > 86-26-0 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 184.23378 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 M END > CC(C)CC(=O)CC(C)C > 108-83-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.23862 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Brc1ccc(C=CC(=O)c2ccccc2)cc1 > 1774-66-9 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 287.15124 > CV3 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.5630 1.2216 0.0000 C 0 0 2.5625 0.0216 0.0000 N 0 0 1.2990 -0.7500 0.0000 P 0 0 1.2628 -2.2303 0.0000 N 0 0 2.3015 -2.8311 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 P 0 0 1.2999 2.2084 0.0000 N 0 0 2.3394 1.6089 0.0000 C 0 0 -1.3002 2.2087 0.0000 N 0 0 -1.3011 3.4087 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 P 0 0 -2.5625 0.0216 0.0000 N 0 0 -2.5630 1.2216 0.0000 C 0 0 -1.2627 -2.2304 0.0000 N 0 0 -2.3015 -2.8311 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 13 18 1 0 18 3 1 0 M END > CNP1(NC)NP(NC)(NC)NP(NC)(NC)N1 > 1635-63-8 > CCRIS > 0 > . > ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992 > 0 > 0 > 0 > 0 > 321.28398 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 5 14 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc(CCc2ccccc2)cc1 > 13024-49-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 197.2756 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -5.2083 -6.9684 0.0000 C 0 0 -5.1832 -5.7686 0.0000 C 0 0 -3.8685 -5.0447 0.0000 O 0 0 -3.8372 -3.5442 0.0000 C 0 0 -4.8639 -2.9229 0.0000 O 0 0 -2.5225 -2.8202 0.0000 N 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 7 1 0 19 11 2 0 M END > CCOC(=O)Nc1cccc2c3cnccc3[nH]c12 > 79642-33-4 > CCRIS > 0 > . > LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986 > 0 > 0 > 0 > 0 > 255.27191 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 F 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 2 1 0 15 9 1 0 M END > CC1c2ccccc2c3ccc(F)cc13 > 96563-11-0 > CCRIS > 1 > . > LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985 > 0 > 1 > 0 > 0 > 198.23554 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 2 1 0 18 6 2 0 M END > Nc1cccc2C(=O)c3c(N)cccc3C(=O)c12 > 129-44-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 238.2414 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.0432 -3.4191 0.0000 C 0 0 0.0031 -2.8205 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 10 1 0 M END > CCn1c2ccccc2c3cc(N)ccc13 > 6109-97-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 210.27436 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.5159 3.8000 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 -1.2800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 2.5200 -0.3300 0.0000 N 0 0 2.5159 -1.5300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 5.0377 -1.5599 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 4 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 14 1 0 M END > CC1C2C(=Nc3ccccc23)N(C)c4c(C)cccc14 > 125157-97-3 > CCRIS > 1 > . > RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994 > 0 > 0 > 0 > 0 > 262.34891 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.9017 -3.7496 0.0000 C 0 0 -3.9048 -5.2504 0.0000 C 0 0 -4.9449 -5.8489 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 3 1 0 22 11 2 0 M END > CNc1ccc(NCCO)c2C(=O)c3ccccc3C(=O)c12 > 2475-46-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 296.32053 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.4393 0.5997 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 5 12 1 0 12 13 2 0 M END > CCCCN(CCC(=O)OC)N=O > 51938-21-7 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 1 > 188.22424 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1cc(Cl)ccc1N(=O)O > 1635-61-6 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 174.58498 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 M END > COCC=O > 10312-83-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 74.07854 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 O 0 0 0.5656 5.1112 0.0000 C 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 C 0 0 1.3461 6.3901 0.0000 N 0 0 0.7722 7.4440 0.0000 O 0 0 2.5457 6.3605 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1nc(cs1)c2oc(cc2)N(=O)O > 53757-29-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 212.22571 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CN(C)N=Nc1ccc(cc1)N(=O)O > 7227-92-1 > CCRIS > 1 > . > CERNA,M, LEPSI,P, ROSSNER,P AND POHLOVA,H, MUTAGENICITY OF SOMESUBSTITUTED 1-PHENYL-3,3-DIMETHYLTRIAZENES. I. THE SALMONELLA/MAMMALIANMICROSOME ASSAY AND REPAIR TEST, MUTAT. RES. 190(3):177-182, 1987 > 0 > 1 > 0 > 0 > 196.20648 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 2 1 0 M END > Cc1ccc(C)c(NO)c1 > 3096-64-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 137.17903 > CV4 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 -0.1000 -4.2400 0.0000 N 0 0 -1.6400 -3.5200 0.0000 C 0 0 -0.3400 -2.7800 0.0000 C 0 0 -0.3400 -1.3000 0.0000 C 0 0 -1.6400 -0.5600 0.0000 C 0 0 -1.6400 0.9000 0.0000 C 0 0 -0.3400 1.6400 0.0000 C 0 0 0.9500 0.9000 0.0000 C 0 0 2.2200 1.6600 0.0000 C 0 0 3.5200 0.9200 0.0000 C 0 0 3.5200 -0.5600 0.0000 C 0 0 2.2200 -1.3000 0.0000 C 0 0 0.9500 -0.5600 0.0000 C 0 0 -2.9400 -1.3000 0.0000 C 0 0 -4.2400 -0.5600 0.0000 C 0 0 -5.5400 -1.3000 0.0000 C 0 0 -5.5400 -2.7800 0.0000 C 0 0 -4.2400 -3.5200 0.0000 C 0 0 -2.9400 -2.7800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > N1C2C1c3c(ccc4ccccc34)c5ccccc25 > NOCAS_M281 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 243.30252 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -2.4342 -3.4180 0.0000 O 0 0 -2.9638 -2.3413 0.0000 N 0 0 -2.1400 -1.1100 0.0000 N 0 0 -1.8200 0.3600 0.0000 C 0 0 -0.4900 1.0900 0.0000 N 0 0 -0.2600 2.5200 0.0000 C 0 0 0.3000 -0.3100 0.0000 N 0 0 1.5500 -0.9300 0.0000 C 0 0 2.2200 0.5600 0.0000 N 0 0 0.9700 0.4500 0.0000 C 0 0 3.4259 1.4225 0.0000 N 0 0 3.3094 2.6169 0.0000 O 0 0 -1.1000 -0.3800 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 2 0 7 13 1 0 13 3 1 0 M END > O=NN1CN2CN(CN(C2)N=O)C1 > 101-25-7 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 1 > 186.1719 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 3.9314 5.0207 0.0000 N 0 0 4.5216 3.9759 0.0000 N 0 0 3.7608 2.6840 0.0000 C 0 0 4.3876 1.3661 0.0000 N 0 0 3.2465 0.3214 0.0000 C 0 0 3.2465 -1.1732 0.0000 C 0 0 1.9447 -1.9125 0.0000 C 0 0 0.6429 -1.1732 0.0000 C 0 0 -0.6429 -1.9125 0.0000 N 0 0 -1.9447 -1.1732 0.0000 C 0 0 -3.2465 -1.9125 0.0000 C 0 0 -4.5483 -1.1732 0.0000 C 0 0 -4.5483 0.3214 0.0000 C 0 0 -3.2465 1.0768 0.0000 C 0 0 -1.9447 0.3214 0.0000 C 0 0 -0.6429 1.0768 0.0000 C 0 0 -0.6396 2.2768 0.0000 O 0 0 0.6429 0.3214 0.0000 C 0 0 1.9447 1.0768 0.0000 C 0 0 2.2822 2.5875 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 8 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 3 1 0 M END > NNc1nc2ccc3nc4ccccc4c(O)c3c2s1 > 181256-48-4 > CCRIS > 1 > . > TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996 > 0 > 1 > 0 > 1 > 282.3204 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > OC(=O)C(Cl)Br > NOCAS_M74 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 173.39308 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 -2.0442 -2.3753 0.0000 N 0 0 -2.0420 -1.1753 0.0000 C 0 0 -3.0804 -0.5737 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 M END > NC(=O)C1CO1 > 5694-00-8 > CCRIS > 1 > . > HASHIMOTO,K AND TANII,H, MUTAGENICITY OF ACRYLAMIDE AND ITS ANALOGUESIN SALMONELLA TYPHIMURIUM, MUTAT. RES. 158(3):129-133, 1985 > 0 > 1 > 0 > 1 > 87.07729 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5568 -2.4023 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 Cl 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 M END > COC(=O)C(C)(C)Oc1ccc(cc1)c2ccc(Cl)cc2 > 21340-68-1 > EPA1 > 0 > CLOFENAPA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 304.76808 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 S 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 14 2 3 14 4 1 0 14 15 1 0 15 16 2 3 16 2 1 0 M END > NC1=CC2=Sc3cc(N)ccc3N=C2C=C1 > 581-64-6 > EPA1 > 1 > THIONINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 229.30084 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 0.0000 -2.5190 0.0000 O 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 5.0356 -1.3582 0.0000 N 0 0 5.0337 -2.5582 0.0000 O 0 0 6.0760 -0.7603 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2c3ccc(cc3C(=O)c2c1)N(=O)O > 31551-45-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 274.22889 > CV5 $$$$ SciTegic02060916132D 33 38 0 0 0 0 999 V2000 -0.2313 -6.0741 0.0000 C 0 0 -0.2188 -4.8742 0.0000 O 0 0 -1.5100 -4.1100 0.0000 C 0 0 -2.8300 -4.8700 0.0000 C 0 0 -4.1600 -4.1100 0.0000 C 0 0 -4.1600 -2.5400 0.0000 C 0 0 -2.8300 -1.7800 0.0000 C 0 0 -1.5100 -2.5400 0.0000 C 0 0 -0.1100 -1.7000 0.0000 C 0 0 -0.1100 -0.1800 0.0000 C 0 0 0.8700 1.3000 0.0000 N 0 0 2.3704 1.3318 0.0000 C 0 0 3.0560 -0.0043 0.0000 O 0 0 4.5544 -0.0745 0.0000 C 0 0 5.2404 -1.4094 0.0000 C 0 0 4.5910 -2.4185 0.0000 O 0 0 5.3644 1.1880 0.0000 C 0 0 6.5631 1.1318 0.0000 O 0 0 4.6760 2.5207 0.0000 C 0 0 5.3240 3.5307 0.0000 O 0 0 3.1776 2.5909 0.0000 C 0 0 2.6268 3.6570 0.0000 O 0 0 0.0000 2.5000 0.0000 C 0 0 0.3750 3.6399 0.0000 O 0 0 -1.5100 2.0200 0.0000 C 0 0 -2.8300 2.7800 0.0000 C 0 0 -4.1600 2.0600 0.0000 C 0 0 -5.6300 2.5000 0.0000 O 0 0 -6.5200 1.3000 0.0000 C 0 0 -5.6300 0.0100 0.0000 O 0 0 -4.1600 0.4900 0.0000 C 0 0 -2.8300 -0.2600 0.0000 C 0 0 -1.5100 0.4900 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 12 1 0 21 22 1 0 11 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 27 2 0 31 32 1 0 32 7 1 0 32 33 2 0 33 10 1 0 33 25 1 0 M END > COc1cccc2c1cc3N(C4OC(CO)C(O)C(O)C4O)C(=O)c5cc6OCOc6c2c35 > 17413-41-1 > CCRIS > 0 > ARISTOGLU > PEZZUTO,JM, SWANSON,SM, MAR,W, CHE,CT, CORDELL,GA AND FONG,HHS,EVALUATION OF THE MUTAGENIC AND CYTOSTATIC POTENTIAL OF ARISTOLOCHIC ACID(3,4-METHYLENEDIOXY-8-METHYOXY-10-NITROPHENANTHRENE-1-CARBOXYLIC ACID) ANDSEVERAL OF ITS DERIVATIVES, MUTAT. RES. 206(4):447-454, 1988 > 0 > 1 > 0 > 0 > 455.41413 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > CC(=O)NC(CS)C(=O)O > 616-91-1 > EPA1 > 1 > ACCYSTEIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 163.19486 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -3.7393 -3.0483 0.0000 O 0 0 -5.0306 -1.0295 0.0000 C 0 0 -6.0802 -1.6113 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 17 1 0 16 18 2 0 18 4 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 2 1 0 21 22 1 0 M END > CC1=Cc2nc3c(ccc4ccccc34)c(C)c2C(O)C1O > 160637-29-6 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 291.34377 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 M END > CCCCON=O > 544-16-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 103.11975 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 1 0 12 3 1 0 M END > ClCC1OC(CCl)OC(CCl)O1 > 1129-52-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 235.49286 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Fc1ccc2ccccc2n1 > 580-21-2 > CCRIS > 0 > . > LAVOIE,EJ, DEFAUW,J, FEALY,M, WAY,BM AND MCQUEEN,CA, GENOTOXICITY OFFLUOROQUINOLINES AND METHYLQUINOLINES, CARCINOGENESIS 12(2):217-220,1991 > 0 > 0 > 0 > 0 > 147.14904 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > C1CN(CCN1)c2ccccc2 > 92-54-6 > EPA1 > 0 > PHPIPERAZ > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 162.23155 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > COC(C)(C)C > 1634-04-4 > VITIC > 0 > MTBE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 88.14818 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -4.8946 8.1244 0.0000 C 0 0 -3.8593 7.5176 0.0000 N 0 0 -2.8164 8.1111 0.0000 C 0 0 -3.8683 6.0168 0.0000 C 0 0 -2.5735 5.2578 0.0000 C 0 0 -2.5824 3.7570 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -1.2799 4.1981 0.0000 O 0 0 -0.2446 3.5916 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > CN(C)CCNS(=O)(=O)c1cccc2cccnc12 > 158729-31-8 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 279.35798 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -6.5067 -1.5010 0.0000 C 0 0 -5.2071 -0.7519 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 12 13 1 0 13 2 1 0 13 14 2 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccccc3 > 548-83-4 > EPA1 > 0 > GALANGIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 270.2369 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.3380 -3.1546 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 M END > Oc1ccccc1c2ccccc2O > 1806-29-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 186.2066 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 M END > COc1ccc(C=O)cc1OC > 120-14-9 > VITIC > 0 > VERATRALD > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 166.1739 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > ClCc1ccc(CCl)cc1 > 623-25-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 175.05512 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 N 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 O 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 1 0 17 2 1 0 17 8 2 0 M END > Cc1cc(N)c(C)c2c3cc(O)ccc3[nH]c12 > 130005-62-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 226.27376 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8993 3.7504 0.0000 N 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -1.3022 5.2521 0.0000 C 0 0 -0.2633 5.8527 0.0000 Cl 0 0 -1.3012 3.7521 0.0000 C 0 0 -0.2616 3.1527 0.0000 O 0 0 -2.6024 7.2012 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 17 11 1 0 17 18 2 0 14 19 1 0 M END > Cc1ccc(cc1)S(=O)(=O)N2N=CC(=C(Cl)C2=O)Cl > 155164-58-2 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 319.16382 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 5.2000 -1.2000 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > CN(COC(=O)C)N(=O)O > 36239-01-7 > CCRIS > 1 > . > FREI,E, POOL,BL, PLESCH,W AND WIESSLER,M, BIOCHEMICAL AND BIOLOGICALPROPERTIES OF PROSPECTIVE N-NITRODIALKYLAMINE METABOLITES AND THEIR DERIVATIVES,IARC SCI. PUBL. 57(N-NITROSO COMPD: OCCURRENCE, BIOL . EFF. RELEVANCE HUM.CANCER):491-497, 1984 > 0 > 1 > 0 > 0 > 150.13319 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -3.5737 -3.3991 0.0000 C 0 0 -2.5225 -2.8202 0.0000 C 0 0 -1.4959 -3.4415 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 12 1 0 M END > CC(C)c1c(N)ccc2c1Cc3ccccc23 > 389104-57-8 > CCRIS > 1 > . > GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTA T. RES. 498(1-2):19-37,2001 > 0 > 1 > 0 > 1 > 223.31288 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 2 1 0 15 9 1 0 M END > CC1c2ccccc2c3cccc(C)c13 > 17057-98-6 > CCRIS > 1 > . > LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985 > 0 > 1 > 0 > 0 > 194.27166 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 5.2030 -1.5008 0.0000 O 0 0 6.5039 -2.2494 0.0000 N 0 0 6.5063 -3.4494 0.0000 O 0 0 7.5421 -1.6476 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > ON(=O)OCC(CON(=O)O)ON(=O)O > 55-63-0 > EPA1 > 1 > NITROGLYC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 233.13414 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.2886 -5.2810 0.0000 C 0 0 1.2848 -6.4810 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CCOP(=S)(OCC)Oc1ccc(cc1)S(=O)C > 115-90-2 > EPA3 > 0 > FENSULFOT > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 308.35404 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc(OC)cc1 > 131229-60-2 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 281.30436 > CV2 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 3.5488 2.0489 0.0000 Br 0 0 2.5095 1.4489 0.0000 C 0 0 1.4489 2.5096 0.0000 C 0 0 0.0000 2.8978 0.0000 C 0 0 -1.4489 2.5095 0.0000 C 0 0 -2.0489 3.5488 0.0000 Br 0 0 -2.5096 1.4489 0.0000 C 0 0 -3.5488 2.0489 0.0000 Br 0 0 -2.8978 0.0000 0.0000 C 0 0 -2.5095 -1.4489 0.0000 C 0 0 -1.4489 -2.5096 0.0000 C 0 0 -2.0489 -3.5488 0.0000 Br 0 0 0.0000 -2.8978 0.0000 C 0 0 0.0000 -4.0978 0.0000 Br 0 0 1.4489 -2.5095 0.0000 C 0 0 2.5096 -1.4489 0.0000 C 0 0 2.8978 0.0000 0.0000 C 0 0 4.0978 0.0000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 17 18 1 0 M END > BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br > NOCAS_M423 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 641.69532 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 0.0893 -6.3260 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 2 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > CN(C)C(=O)C=Cc1oc(cc1)N(=O)O > 6755-13-1 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 212.20258 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -3.5849 8.1344 0.0000 C 0 0 -2.5508 7.5255 0.0000 N 0 0 -1.5067 8.1169 0.0000 C 0 0 -2.5627 6.0247 0.0000 C 0 0 -1.2694 5.2632 0.0000 C 0 0 -1.2813 3.7624 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CN(C)CCCNc1c2ccccc2nc3cccc(c13)N(=O)O > 4533-39-5 > CCRIS > 1 > NITRACRIN;NITRACHCL > FERGUSON,LR, TURNER,PM AND DENNY,WA, MUTAGENICITY OF NITRACRINEANALOGUES IN SALMONELLA TYPHIMURIUM. MUTATIONAL SPECIFICITY AND ACTIVATION BYBACTERIAL ENZYMES AND RAT-LIVER S9 MUTAT. RES. 187(1):1-9, 1 987 > 0 > 1 > 0 > 0 > 326.39288 > CV2 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 -0.1000 -4.2400 0.0000 O 0 0 -1.6400 -3.5200 0.0000 C 0 0 -0.3400 -2.7800 0.0000 C 0 0 -0.3400 -1.3000 0.0000 C 0 0 -1.6400 -0.5600 0.0000 C 0 0 -1.6400 0.9000 0.0000 C 0 0 -0.3400 1.6400 0.0000 C 0 0 0.9500 0.9000 0.0000 C 0 0 2.2200 1.6600 0.0000 C 0 0 3.5200 0.9200 0.0000 C 0 0 3.5200 -0.5600 0.0000 C 0 0 2.2200 -1.3000 0.0000 C 0 0 0.9500 -0.5600 0.0000 C 0 0 -2.9400 -1.3000 0.0000 C 0 0 -4.2400 -0.5600 0.0000 C 0 0 -5.5400 -1.3000 0.0000 C 0 0 -5.5400 -2.7800 0.0000 C 0 0 -4.2400 -3.5200 0.0000 C 0 0 -2.9400 -2.7800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 5 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > O1C2C1c3c(ccc4ccccc34)c5ccccc25 > 15131-84-7 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 1 > 0 > 1 > 244.28728 > CV2 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 P 0 0 9.0999 -0.4500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.4393 0.5997 0.0000 C 0 0 9.0999 2.2507 0.0000 O 0 0 10.1388 2.8514 0.0000 C 0 0 5.2000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 12 16 1 0 16 17 1 0 8 18 1 0 M END > CCN(CC)C(=O)C(=C(C)OP(=O)(OC)OC)Cl > 13171-21-6 > EPA1 > 1 > PHOSPHAMI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 299.68832 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 9.0999 1.9500 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 8 12 1 0 5 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 M END > NC(CSC(=C(Cl)C(=C(Cl)Cl)Cl)Cl)C(=O)O > 87619-82-7 > CCRIS > 1 > . > DEKANT,W, VAMVAKAS,S, BERTHOLD,K, SCHMIDT,S, WILD,D AND HENSCHLER,D,BACTERIAL BETA-LYASE-MEDIATED CLEAVAGE AND MUTAGENICITY OF CYSTEINE CONJUGATESDERIVED FROM THE NEPHROCARCINOGENIC ALKENES TRICHLOROE THYLENE,TETRACHLOROETHYLENE AND HEXACHLOROBUTADIENE, CHEM.-BIOL. INTERACT. 60(1):31-45,1986 > 0 > 0 > 0 > 0 > 345.45804 > CV4 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 O 0 0 1.0432 3.5994 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.1651 1.2500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 N 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -6.2328 -3.6062 0.0000 O 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 -1.2956 -3.7488 0.0000 C 0 0 0.0036 -2.9989 0.0000 C 0 0 1.3026 -3.7489 0.0000 C 0 0 1.3026 -5.2489 0.0000 C 0 0 2.3418 -5.8489 0.0000 F 0 0 0.0035 -5.9989 0.0000 C 0 0 -1.2955 -5.2488 0.0000 C 0 0 -3.8924 -4.9525 0.0000 C 0 0 -3.9015 0.7482 0.0000 C 0 0 -2.6048 1.5025 0.0000 C 0 0 -2.6096 3.0025 0.0000 C 0 0 -3.9111 3.7483 0.0000 C 0 0 -5.2077 2.9942 0.0000 C 0 0 -5.2029 1.4942 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 3 1 0 10 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 12 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 17 26 1 0 13 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 M END > COc1cc(OC)c(Cl)c(c1)N2C(=CC(=O)C(=C2c3ccc(F)cc3)C)c4ccccc4 > 114231-14-0 > EPA1 > 0 > DR9600627 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 449.90124 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 M END > Cc1ccc2nc3ccc(C)cc3c(N)c2c1 > 194479-75-9 > CCRIS > 1 > . > TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-11 25,1997 > 0 > 1 > 0 > 1 > 222.28505 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 4.9391 1.3502 0.0000 F 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > FC(F)C(F)C(F)(F)F > 431-63-0 > CCRIS > 0 > . > BROCK,WJ KELLY,DP MUNLEY,SM BENTLEY,KS MCGOWN,KM AND VALENTIN,R,INHALATION TOXICITY AND GENOTOXICTY OF HYDROFLUOROCARBON (HFC)-236FA ANDHFC-236EA, INT. J. TOXICOL. 19(2):69-83, 2000 > 0 > 0 > 0 > 0 > 152.03839 > CV5 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.0351 -3.6026 0.0000 O 0 0 1.3039 -3.7494 0.0000 C 0 0 2.6532 -3.1236 0.0000 N 0 0 3.6607 -4.2349 0.0000 C 0 0 2.9152 -5.5365 0.0000 C 0 0 3.5322 -6.9018 0.0000 N 0 0 4.7263 -7.0214 0.0000 O 0 0 2.8320 -7.8763 0.0000 O 0 0 1.4469 -5.2297 0.0000 N 0 0 0.5532 -6.0305 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 11 1 0 18 19 1 0 5 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > Cc1ccc(c(O)c1C(O)c2ncc(N(=O)O)n2C)C(C)(C)C > 149396-91-8 > CCRIS > 0 > . > DUBINI,F, RIVIERA,L, SCALTRITO,MM AND BELLOTTI,MG, SUSCEPTIBILITY OFHELICOBACTER PYLORI AND PHARMACOKINETIC PROPERTIES IN MICE OF NEW5-NITROIMIDAZOLE DERIVATIVES DEVOID OF MUTAGENIC ACTIVITY IN THE AM ES TEST, J.CHEMOTHER. (FLORENCE) 5(3):168-173, 1993 > 0 > 0 > 0 > 0 > 321.37151 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2364 0.8963 0.0000 C 0 0 -5.1981 1.4978 0.0000 N 0 0 -5.2002 2.6978 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 S 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 5.1981 1.4978 0.0000 N 0 0 6.2364 0.8963 0.0000 C 0 0 5.2002 2.6978 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 3 15 6 1 0 15 16 1 0 16 17 2 3 17 4 1 0 10 18 1 0 18 19 1 0 18 20 1 0 M END > CN(C)C1=CC2=Sc3cc(ccc3N=C2C=C1)N(C)C > 7220-79-3 > VITIC > 1 > METHTHION;METHIONUM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 285.40715 > CV5 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 O 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 20.7998 -1.2000 0.0000 O 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 M END > CCC=CC=CC=CC=CC=CC=COCC(O)CO > 127072-58-6 > CCRIS > 1 > . > VOOGD,CE, VERTEGAAL,LBJ, VAN DER STEEG,M, VAN DER GEN,A, MOHN,GR,STUCTURE, CHEMICAL REACTIVITY, AND IN VITRO MUTAGENIC ACTIVITY IN A SERIES OFFECAPENTAENE ANALOGS, MUTAT. RES. 243(3):195-9, 1990 > 0 > 1 > 1 > 1 > 276.37066 > TRAIN $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.8990 -0.7455 0.0000 N 0 0 -5.2003 -1.4932 0.0000 C 0 0 -5.2004 -2.9933 0.0000 C 0 0 -6.4995 -3.7433 0.0000 C 0 0 -7.7985 -2.9932 0.0000 C 0 0 -7.7985 -1.4932 0.0000 C 0 0 -9.0997 -0.7455 0.0000 N 0 0 -10.3984 -1.4977 0.0000 C 0 0 -11.4389 -0.8998 0.0000 O 0 0 -10.3964 -2.6977 0.0000 C 0 0 -6.4994 -0.7433 0.0000 C 0 0 -6.4994 0.4567 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 2 0 21 12 1 0 21 22 1 0 9 23 2 0 23 5 1 0 23 24 1 0 M END > CC(=O)Nc1cccc(N=Nc2cccc(NC(=O)C)c2C)c1C > 143922-99-0 > CCRIS > 0 > . > SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUND S, XENOBIOTICA 22(6):633-640, 1992 > 0 > 0 > 0 > 1 > 324.37699 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 M END > CNC(=O)NC > 96-31-1 > VITIC > 0 > DIMEUREA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 88.10842 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 3 0 M END > CCCCC(CC)COCCC#N > NOCAS_M359 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 183.29054 $$$$ SciTegic02060916132D 27 27 0 0 0 0 999 V2000 0.2455 -2.1211 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.9414 -0.8892 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0031 2.7742 0.0000 C 0 0 -1.0351 3.3760 0.0000 O 0 0 1.3039 3.5228 0.0000 N 0 0 1.3070 5.0236 0.0000 C 0 0 2.6079 5.7721 0.0000 C 0 0 2.6110 7.2730 0.0000 C 0 0 3.9118 8.0215 0.0000 C 0 0 3.9149 9.5223 0.0000 C 0 0 5.2157 10.2709 0.0000 C 0 0 5.2188 11.7717 0.0000 C 0 0 6.5197 12.5202 0.0000 C 0 0 6.5228 14.0211 0.0000 C 0 0 7.8236 14.7696 0.0000 C 0 0 7.8267 16.2704 0.0000 C 0 0 9.1276 17.0190 0.0000 C 0 0 9.1300 18.2190 0.0000 O 0 0 10.1657 16.4171 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -1.4454 1.5717 0.0000 C 0 0 -2.0933 -0.4218 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 5 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 26 2 1 0 26 27 1 0 M END > CC1(C)CC(C(=O)NCCCCCCCCCCCC(=O)O)C(C)(C)N1O > 173106-65-5 > CCRIS > 0 > . > GALLEZ,B, DE MEESTER,C, DEBUYST,R, DEJEHET,F AND DUMONT,P,MUTAGENICITY OF NITROXYL COMPOUNDS: STRUCTURE-ACTIVITY RELATIONSHIPS, TOXICOL.LETT. 63(1): 35-45, 1992 > 0 > 0 > 0 > 0 > 384.5533 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.7766 2.9348 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -4.5563 2.3639 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 4 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 2 1 0 20 11 1 0 M END > Cc1cc2C(=O)CCCc2c3ccc4ccccc4c13 > 27343-29-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 260.32973 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 2 0 8 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 M END > COc1cc(C=O)ccc1O > 121-33-5 > VITIC > 0 > VANILLIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 152.14732 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 3.8990 -0.7508 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 M END > CCNS(=O)(=O)c1ccc(C)cc1 > 80-39-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 199.27001 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 5.2000 2.7000 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 3 0 2 7 1 0 7 8 3 0 M END > CC(CCC#N)C#N > 4553-62-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 108.14112 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > Cc1c2ccccc2nc3c1ccc4ccccc34 > 3340-94-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 243.30252 > CV2 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 -3.9496 3.9122 0.0000 C 0 0 -3.7179 2.7348 0.0000 C 0 0 -2.3723 2.1013 0.0000 C 0 0 -1.0642 2.8371 0.0000 C 0 0 0.2275 2.0729 0.0000 O 0 0 1.5357 2.8086 0.0000 C 0 0 1.5488 4.0085 0.0000 O 0 0 2.8254 2.0454 0.0000 C 0 0 2.9467 0.5893 0.0000 N 0 0 4.4028 0.2427 0.0000 C 0 0 5.1654 1.5080 0.0000 S 0 0 4.1948 2.6347 0.0000 C 0 0 3.3050 3.4400 0.0000 C 0 0 5.3472 2.9693 0.0000 C 0 0 4.0387 -1.2480 0.0000 C 0 0 4.8152 -2.5250 0.0000 N 0 0 4.0953 -3.8419 0.0000 C 0 0 2.8956 -3.8695 0.0000 O 0 0 4.8750 -5.1243 0.0000 C 0 0 6.0747 -5.0967 0.0000 N 0 0 4.1551 -6.4412 0.0000 C 0 0 4.9325 -7.7240 0.0000 C 0 0 4.2103 -9.0387 0.0000 C 0 0 2.7106 -9.0706 0.0000 C 0 0 1.9332 -7.7878 0.0000 C 0 0 2.6554 -6.4731 0.0000 C 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 -2.5238 0.6218 0.0000 O 0 0 -3.9938 0.3235 0.0000 C 0 0 -4.4920 -0.7682 0.0000 O 0 0 -4.7318 1.6294 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 1 0 12 14 1 0 10 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 15 27 1 0 27 9 1 0 27 28 2 0 3 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 2 1 0 M END > CC1=C(COC(=O)C2N3C(SC2(C)C)C(NC(=O)C(N)c4ccccc4)C3=O)OC(=O)O1 > 80734-02-7 > CCRIS > 0 > . > IWATA,T, KOKUBA,S, ARIGA,F, HIRAMATSU,Y, NOSE,T AND AOYAMA,T,MUTAGENICITY OF LENAMPICILLIN HYDROCHLORIDE (KBT-1585)B AND ITS METABOLITES,CHEMOTHERAPY 32(SUPPL. 8):153-160, 1984 > 0 > 0 > 0 > 0 > 461.48821 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -2.3427 -5.8000 0.0000 C 0 0 -1.3008 -6.3954 0.0000 C 0 0 -1.3259 -7.5951 0.0000 C 0 0 0.1991 -6.3834 0.0000 O 0 0 -0.5605 -5.1818 0.0000 C 0 0 -0.5694 -3.6810 0.0000 C 0 0 0.7255 -2.9221 0.0000 O 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.6440 1.4374 0.0000 O 0 0 3.3044 1.5915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 2 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 8 1 0 21 17 2 0 M END > CC1(C)OC1COc2c3C=CC(=O)Oc3cc4occc24 > 26091-73-6 > CCRIS > 0 > OXYPEUCED > UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984 > 0 > 1 > 0 > 1 > 286.27936 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.7877 -7.0473 0.0000 C 0 0 -1.7750 -5.8473 0.0000 N 0 0 -0.4678 -5.1099 0.0000 C 0 0 -0.4519 -3.6092 0.0000 C 0 0 0.8553 -2.8717 0.0000 C 0 0 0.8711 -1.3689 0.0000 N 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 20 15 1 0 M END > CNCCCN1c2ccccc2CCc3ccccc13 > 50-47-5 > CCRIS > 0 > DESIPRAMI;DESIPRHCL > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 0 > 0 > 0 > 0 > 266.38068 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 7 16 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc(Nc2ccc(Cl)cc2)cc1 > 20983-67-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 250.68094 > CV2 $$$$ SciTegic02060916132D 38 39 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.7993 2.9876 0.0000 N 0 0 -9.1017 3.7333 0.0000 C 0 0 -10.3992 2.9790 0.0000 C 0 0 -10.3952 1.7790 0.0000 O 0 0 -11.7017 3.7246 0.0000 O 0 0 -12.9992 2.9703 0.0000 C 0 0 -14.0406 3.5665 0.0000 C 0 0 -9.1037 5.2341 0.0000 C 0 0 -10.1438 5.8325 0.0000 O 0 0 -7.8053 5.9870 0.0000 O 0 0 -7.8073 7.4878 0.0000 C 0 0 -6.7692 8.0898 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 6.2321 -3.6062 0.0000 O 0 0 5.1933 -1.5053 0.0000 O 0 0 6.4928 -0.7545 0.0000 C 0 0 6.4932 0.4455 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 21 27 1 0 27 28 2 0 27 29 1 0 29 30 1 0 30 31 1 0 18 32 1 0 32 33 2 0 33 15 1 0 6 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 M END > CCOC(=O)C(=NNc1ccc(cc1)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)cc2)C(=O)OCC > 103124-62-5 > CCRIS > 0 > . > DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986 > 0 > 0 > 0 > 0 > 526.53839 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 M END > Cc1ccc(C)c(C)c1C > 488-23-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 134.21816 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > CN(N=O)C(OC(=O)C)C(=O)C > 112725-15-2 > CCRIS > 1 > . > NAGEL,DL, MIRVISH,SS, WALLCAVE,L AND WALKER,B, ALPHA-ACETOXYDERIVATIVES OF METHYL-2-OXOPROPYLNITROSAMINE. SYNTHESIS, HYDROLYSIS RATE ANDBACTERIAL MUTAGENICITY,CANCER LETT. 36(3):325-332, 1987 > 0 > 1 > 0 > 1 > 174.1546 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -7.6547 1.5750 0.0000 O 0 0 -7.2817 0.4345 0.0000 N 0 0 -8.0831 -0.4586 0.0000 O 0 0 -5.8200 0.1300 0.0000 C 0 0 -4.7900 -1.6200 0.0000 C 0 0 -3.3400 -1.1500 0.0000 C 0 0 -2.0200 -1.9200 0.0000 C 0 0 -0.6700 -1.1500 0.0000 C 0 0 0.6700 -1.9200 0.0000 C 0 0 2.0000 -1.1500 0.0000 C 0 0 3.3400 -1.9200 0.0000 C 0 0 4.6800 -1.1200 0.0000 C 0 0 4.6800 0.3700 0.0000 C 0 0 3.3400 1.1200 0.0000 C 0 0 2.0000 0.3700 0.0000 C 0 0 0.6700 1.1400 0.0000 C 0 0 -0.6700 0.3800 0.0000 C 0 0 -2.0200 1.1400 0.0000 C 0 0 -2.0200 2.7000 0.0000 C 0 0 -3.3400 3.4400 0.0000 C 0 0 -4.6600 2.7000 0.0000 C 0 0 -4.6600 1.1400 0.0000 C 0 0 -3.3400 0.3800 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 4 1 0 22 23 2 0 23 6 1 0 23 18 1 0 M END > ON(=O)C1=Cc2cc3cc4ccccc4cc3c5cccc1c25 > 107673-66-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 299.32272 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.7016 -3.5278 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -6.0444 0.6398 0.0000 O 0 0 -3.7072 0.6322 0.0000 O 0 0 -2.4140 0.0000 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 1.4657 0.6322 0.0000 N 0 0 2.7876 0.0000 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 0.1437 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 2 1 0 18 7 1 0 16 19 2 0 19 8 1 0 19 12 1 0 M END > CC1=CC(=O)Oc2c3CCCN4CCCc(cc12)c34 > 41267-76-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 255.31168 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -5.1981 -1.4978 0.0000 C 0 0 -6.2364 -0.8963 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 4 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 2 1 0 18 19 1 0 19 20 2 0 M END > Oc1cc2C(=O)c3ccccc3C(=O)c2c(O)c1C=O > 3736-59-2 > CCRIS > 0 > DR9507955 > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 1 > 268.22101 > CV3 $$$$ SciTegic02060916132D 26 26 0 0 0 0 999 V2000 1.9402 -11.1004 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 C 0 0 2.5992 -5.8044 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 C 0 0 -1.8953 -4.8324 0.0000 C 0 0 -1.2829 -6.2026 0.0000 C 0 0 -2.1626 -7.4187 0.0000 C 0 0 -1.5501 -8.7888 0.0000 C 0 0 -2.4298 -10.0049 0.0000 C 0 0 -1.9401 -11.1004 0.0000 O 0 0 -3.6234 -9.8815 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 11 1 0 17 18 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 M END > CCCCCC(C)(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O > 55028-70-1 > CCRIS > 0 > . > INOUE,M, OHNO,M, SATO,T AND NIKI,R, MUTAGENICITY TEST ON15(R)-15-METHYLPROSTAGLANDIN E2 (ARAPROSTIL). REVERSION TEST IN BACTERIA, YAKURITO CHIRYO 16(SUPPL. 4):995-998, 1988 > 0 > 0 > 0 > 0 > 366.49166 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CC(=O)Nc1ccc(O)cc1 > 103-90-2 > VITIC > 0 > PARACETAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 0 > 151.16256 > TRAIN $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.7500 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.7500 0.0000 O 0 0 2.6000 -1.5007 0.0000 N 0 0 1.5611 -2.1014 0.0000 O 0 0 3.6394 -2.1004 0.0000 O 0 0 2.6028 1.5300 0.0000 N 0 0 3.4695 2.0289 0.0000 O 0 0 1.7376 2.0313 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > ON(=O)C(N(=O)O)(N(=O)O)N(=O)O > 509-14-8 > EPA2 > 1 > DR9804702 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 204.09622 > CV4 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 N 0 0 11.4393 -0.5997 0.0000 N 0 0 6.5030 2.2508 0.0000 C 0 0 5.4649 2.8526 0.0000 O 0 0 7.8039 2.9994 0.0000 O 0 0 7.8069 4.5002 0.0000 C 0 0 8.8470 5.0987 0.0000 C 0 0 6.7688 5.1020 0.0000 C 0 0 7.8088 5.7002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 3 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > CC(C)(C)OC(=O)NC(CN=N#N)C(=O)OC(C)(C)C > 108283-48-3 > CCRIS > 1 > . > LAVELLE,JM AND MANGOLD,JB, STRUCTURE-ACTIVITY RELATIONSHIPS OF THEAZIDE METABOLITE, AZIDOALANINE, IN S. TYPHIMURIUM, MUTAT. RES. 177(1):27-33,1987 > 0 > 0 > 0 > 0 > 286.32747 > CV5 $$$$ SciTegic02060916132D 32 36 0 0 0 0 999 V2000 2.5839 3.4424 0.0000 C 0 0 2.8400 2.2700 0.0000 C 0 0 4.1900 1.4800 0.0000 S 0 0 3.3200 0.2200 0.0000 C 0 0 3.3200 -1.3200 0.0000 C 0 0 4.6201 -2.0685 0.0000 C 0 0 4.6225 -3.2685 0.0000 O 0 0 5.6583 -1.4668 0.0000 O 0 0 1.9500 -2.1000 0.0000 C 0 0 1.9519 -3.3000 0.0000 O 0 0 0.5700 -1.3200 0.0000 C 0 0 -0.7800 -2.1000 0.0000 C 0 0 -2.1500 -1.3200 0.0000 C 0 0 -3.1874 -1.9231 0.0000 F 0 0 -2.1500 0.2200 0.0000 C 0 0 -0.7800 1.0000 0.0000 C 0 0 0.5700 0.2200 0.0000 C 0 0 1.9500 1.0000 0.0000 N 0 0 -3.4474 0.9743 0.0000 N 0 0 -3.4486 2.4742 0.0000 C 0 0 -4.7482 3.2232 0.0000 C 0 0 -6.0467 2.4722 0.0000 N 0 0 -7.3486 3.2190 0.0000 C 0 0 -8.6467 2.4657 0.0000 C 0 0 -10.0007 3.0810 0.0000 C 0 0 -10.2482 4.2552 0.0000 C 0 0 -10.9996 1.9621 0.0000 O 0 0 -10.2442 0.6662 0.0000 C 0 0 -10.7276 -0.4321 0.0000 O 0 0 -8.7783 0.9843 0.0000 O 0 0 -6.0456 0.9722 0.0000 C 0 0 -4.7460 0.2232 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 2 1 0 18 4 1 0 15 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 3 25 26 1 0 25 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 24 1 0 22 31 1 0 31 32 1 0 32 19 1 0 M END > CC1SC2=C(C(=O)O)C(=O)c3cc(F)c(cc3N12)N4CCN(CC5=C(C)OC(=O)O5)CC4 > 123447-62-1 > CCRIS > 0 > NM-441 > IWAKURA,K, TAMURA,H, YAMASHITA,Y, WATANABE,M, SUMI,N, SHINDO,Y, ANDO,MAND KOJIMA,M, MUTAGENICITY STUDIES OF PRULIFLOXACIN (NM441) AND THE ACTIVEMETABOLITE (NM394), J. TOXICOL. SCI. 21(SUPPL. 1):241-25 7, 1996 > 0 > 0 > 0 > 1 > 461.4634 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > OC(=O)Cc1cccc(c1)N(=O)O > 1877-73-2 > CCRIS > 0 > . > SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986 > 0 > 1 > 0 > 0 > 183.16136 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Cc1cc(C)c(C)c(C)c1 > 527-53-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 134.21815 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.3394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CC(=O)N > 60-35-5 > VITIC > 0 > ACETAMIDE;PLATINUMR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 59.0672 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 4 10 1 0 M END > OC(=O)C(=C(CCl)C=O)Cl > 215226-70-3 > CCRIS > 1 > . > FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998 > 0 > 1 > 0 > 1 > 182.98945 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 4 1 0 10 11 2 0 7 12 1 0 M END > CC(=O)N1N=CC(=C(Cl)C1=O)Cl > 155164-63-9 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 1 > 207.01416 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 Cl 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 6 2 0 15 9 1 0 M END > ClCC(=O)Nc1snc2cc(Cl)ccc12 > 98447-32-6 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 261.12774 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 4 1 0 12 13 1 0 M END > ON(=O)c1c(Cl)c(Cl)cc(Cl)c1Cl > 117-18-0 > CCRIS > 0 > TECNAZENE > HAWORTH,S, LAWLOR,T MORTELMANS,K, SPECK,W AND ZEIGER,E, SALMONELLAMUTAGENICITY TEST RESULTS FOR 250 CHEMICALS, ENVIRON. MUTAGEN. 5(SUPPL. 1):3-142, 1983 > 0 > 0 > 0 > 0 > 262.90552 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.6212 1.4476 0.0000 C 0 0 -5.8711 2.7466 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 8 14 1 0 14 15 2 0 15 5 1 0 M END > CC(C)(C)c1ccc(OCC2CO2)cc1 > NOCAS_M61 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 206.28082 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 4.6976 -1.0012 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 3 1 0 M END > ONc1cc2ccccc2[nH]1 > 63408-86-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 148.16192 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.2918 -1.9628 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 0.6405 -2.0863 0.0000 C 0 0 0.6405 -3.2863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 5 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 12 1 0 17 18 1 0 M END > Cc1cnc2c(n1)c(C)c(C)c3c2nc(N)n3C > 146177-61-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 241.2917 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0031 -3.0008 0.0000 C 0 0 -1.0351 -3.6026 0.0000 O 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3092 -5.2494 0.0000 C 0 0 2.6108 -5.9949 0.0000 C 0 0 3.9073 -5.2404 0.0000 C 0 0 3.9021 -3.7404 0.0000 C 0 0 2.6004 -2.9949 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 4 17 1 0 17 18 2 0 M END > CC1CN(CC(C)N1C(=O)c2ccccc2)N=O > 61034-40-0 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 247.29298 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 S 0 0 1.0388 3.6015 0.0000 O 0 0 -1.0394 3.6005 0.0000 O 0 0 -0.0006 4.2008 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 M END > Cc1cc(ccc1N)S(=O)(=O)O > 98-33-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 187.21626 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 8 1 0 19 20 2 0 20 4 1 0 20 21 1 0 M END > OC(=O)c1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O > 478-06-8 > CCRIS > 0 > . > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 1 > 284.22042 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cc(N)c(c(C)c1N)N(=O)O > 97629-64-6 > CCRIS > 0 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 183.20772 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1.3000 -0.4500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > CC(C)(C)O > 75-65-0 > VITIC > 0 > BUTANOLTE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 74.1216 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 8 2 0 17 11 1 0 M END > CC(C)CC(=O)Nc1snc2ccc(Cl)cc12 > 91991-23-0 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 268.76242 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 4.0689 6.3353 0.0000 C 0 0 4.7020 5.3159 0.0000 C 0 0 6.2021 5.3633 0.0000 C 0 0 6.9883 4.0970 0.0000 C 0 0 7.0552 2.6770 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 6.9352 0.3365 0.0000 O 0 0 4.8208 1.3475 0.0000 O 0 0 4.0872 0.0382 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 8.2984 3.3665 0.0000 C 0 0 8.9102 2.3342 0.0000 C 0 0 8.9128 4.3973 0.0000 C 0 0 4.1355 4.2581 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 14 19 1 0 19 10 1 0 19 20 2 0 5 21 1 0 21 4 1 0 21 22 1 0 21 23 1 0 2 24 1 0 M END > CC(=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C > NOCAS_M86 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 331.40609 > CV1 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 M END > NCN > 57166-92-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 46.07174 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.1594 0.2808 0.0000 Cl 0 0 0.5056 -0.7254 0.0000 C 0 0 -0.9697 -0.6586 0.0000 C 0 0 -1.6649 0.5123 0.0000 C 0 0 -0.3724 1.2693 0.0000 C 0 0 0.6711 0.6769 0.0000 Cl 0 0 -2.8541 1.3356 0.0000 C 0 0 -3.8970 1.9292 0.0000 Cl 0 0 -4.2811 0.4574 0.0000 C 0 0 -3.6957 -0.6586 0.0000 C 0 0 -4.5598 -1.4913 0.0000 Cl 0 0 -2.4150 0.0183 0.0000 C 0 0 -2.4150 -1.1817 0.0000 Cl 0 0 -2.5980 2.8358 0.0000 C 0 0 -1.5698 3.4546 0.0000 Cl 0 0 -3.6260 3.4547 0.0000 Cl 0 0 -5.4811 0.4574 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 3 1 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 1 0 14 16 1 0 9 17 1 0 M END > ClCC1C(CCl)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl > 2550-75-6 > CCRIS > 0 > CHLORBICY > MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICID ES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988 > 0 > 0 > 0 > 1 > 397.76793 > CV1 $$$$ SciTegic02060916132D 51 53 0 0 0 0 999 V2000 4.9312 2.6091 0.0000 C 0 0 3.8131 3.0446 0.0000 C 0 0 2.6351 2.1015 0.0000 C 0 0 1.4624 3.0367 0.0000 O 0 0 0.0000 3.3705 0.0000 C 0 0 0.0000 4.5705 0.0000 O 0 0 -1.4624 3.0367 0.0000 C 0 0 -1.9831 4.1178 0.0000 C 0 0 -2.6352 2.1014 0.0000 C 0 0 -3.8168 3.0399 0.0000 O 0 0 -3.5970 4.5246 0.0000 C 0 0 -4.7702 5.4592 0.0000 C 0 0 -4.5475 6.9426 0.0000 C 0 0 -4.3403 8.1246 0.0000 C 0 0 -5.9115 6.3672 0.0000 O 0 0 -6.0902 5.1806 0.0000 C 0 0 -3.1515 7.4914 0.0000 C 0 0 -2.9733 8.6781 0.0000 O 0 0 -1.9782 6.5569 0.0000 C 0 0 -1.0476 6.9227 0.0000 C 0 0 -2.2009 5.0735 0.0000 O 0 0 -3.2860 0.7500 0.0000 C 0 0 -4.4559 1.0170 0.0000 C 0 0 -3.2860 -0.7500 0.0000 C 0 0 -4.7578 -1.0829 0.0000 O 0 0 -5.7771 0.0187 0.0000 C 0 0 -5.3302 1.4506 0.0000 O 0 0 -6.3467 2.5536 0.0000 C 0 0 -6.0487 3.5082 0.0000 C 0 0 -7.8102 2.2248 0.0000 C 0 0 -8.2572 0.7929 0.0000 C 0 0 -7.2407 -0.3101 0.0000 C 0 0 -7.5983 -1.4556 0.0000 O 0 0 -9.7222 0.4669 0.0000 N 0 0 -10.5342 1.3505 0.0000 C 0 0 -10.0818 -0.6779 0.0000 C 0 0 -2.6351 -2.1015 0.0000 C 0 0 -3.7282 -1.6063 0.0000 C 0 0 -2.3956 -3.2773 0.0000 O 0 0 -1.4624 -3.0367 0.0000 C 0 0 0.0000 -3.3705 0.0000 C 0 0 0.0000 -4.5705 0.0000 C 0 0 1.4624 -3.0367 0.0000 C 0 0 1.9831 -4.1178 0.0000 O 0 0 2.6351 -2.1015 0.0000 C 0 0 3.5733 -2.8496 0.0000 C 0 0 3.2860 -0.7500 0.0000 C 0 0 4.4559 -1.0170 0.0000 O 0 0 3.2860 0.7500 0.0000 C 0 0 4.0559 -0.1704 0.0000 C 0 0 3.5803 1.9133 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 11 1 0 9 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 31 32 1 0 32 26 1 0 32 33 1 0 31 34 1 0 34 35 1 0 34 36 1 0 24 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 41 1 0 41 42 1 0 41 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 45 47 1 0 47 48 1 0 47 49 1 0 49 3 1 0 49 50 1 0 49 51 1 0 M END > CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC3OC(C)CC(C3O)N(C)C)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O > 643-22-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 733.92678 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > CCCCOCCOCCO > 112-34-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 162.22672 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 -13.8155 -16.9822 0.0000 C 0 0 -12.7774 -16.3803 0.0000 C 0 0 -12.7792 -14.8794 0.0000 C 0 0 -11.4808 -14.1266 0.0000 C 0 0 -11.4826 -12.6258 0.0000 C 0 0 -10.1843 -11.8730 0.0000 C 0 0 -10.1861 -10.3722 0.0000 C 0 0 -8.8877 -9.6194 0.0000 C 0 0 -8.8895 -8.1186 0.0000 C 0 0 -7.5912 -7.3658 0.0000 C 0 0 -7.5930 -5.8649 0.0000 C 0 0 -6.2946 -5.1121 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -3.9579 -3.4569 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -6.0400 -0.7593 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 21 1 0 29 24 1 0 22 30 2 0 30 18 1 0 M END > CCCCCCCCCCCCCC(=O)N(O)c1ccc2c(Cc3ccccc23)c1 > 32766-75-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 407.58818 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 5.4608 1.3502 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 Br 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 M END > OP(=O)(OCC(Br)CBr)OCC(Br)CBr > 5412-25-9 > CCRIS > 1 > . > LYNN,RK, GARVIE-GOULD,C, WONG,K AND KENNISH,JM, METABOLISM,DISTRIBUTION, AND EXCRETION OF THE FLAME RETARDANT,TRIS(2,3-DIBROMOPROPYL)PHOSPHATE (TRIS-BP) IN THE RAT: IDENTIFICATION OFMUTAGENIC AND NEPH ROTOXIC METABOLITES, TOXICOL. APPL. PHARMACOL. 63:105-119,1982 > 0 > 1 > 0 > 1 > 497.7389 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.0432 3.3727 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 2 0 8 9 1 0 9 3 2 0 M END > OCc1oc(C=O)cc1 > 67-47-0 > EPA1 > 1 > HOMEFURFA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 126.11004 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -0.9749 2.6858 0.0000 C 0 0 -1.7832 1.7988 0.0000 N 0 0 -3.2691 1.9709 0.0000 C 0 0 -3.8948 0.6257 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 8 1 0 18 19 2 0 19 2 1 0 19 5 1 0 M END > Cn1ccc2ccc3ccc4ccc(O)cc4c3c12 > 114460-38-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 247.29121 > CV3 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.5886 -6.0033 0.0000 C 0 0 1.5513 -5.4000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4995 -0.7599 0.0000 C 0 0 -7.5385 -1.3602 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 C 0 0 -11.4386 0.8826 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)OCC(CC)CCCC > 6422-86-2 > CCRIS > 0 > . > BARBER,ED, GENETIC TOXICOLOGY TESTING OFDI(2-ETHYLHEXYL)TEREPHTHALATE, ENVIRON. MOL. MUTAGEN. 23(3):228-233,1994 > 0 > 0 > 0 > 0 > 390.55611 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(O)CN > NOCAS_M18 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 75.10965 > CV5 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 2.1636 -4.7659 0.0000 Cl 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > ClN1C2C1c3ccccc3c4ccccc24 > 81593-15-9 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 227.6889 > CV3 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 0.3082 7.6484 0.0000 C 0 0 1.3512 8.2418 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 3.9520 8.2248 0.0000 C 0 0 3.9640 9.7255 0.0000 C 0 0 5.0077 10.3178 0.0000 Cl 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 O 0 0 5.1933 2.7032 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 12 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 27 11 1 0 27 20 1 0 M END > CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)cc13 > 146-59-8 > EPA1 > 1 > ICR-170 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 406.3487 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.8374 0.8178 0.0000 Cl 0 0 5.0302 -0.0701 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 13 1 0 M END > ClCc1ccc2c3ccccc3c4cccc1c24 > 957-52-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 250.72224 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.0042 -1.5415 0.0000 C 0 0 1.6852 -0.3846 0.0000 C 0 0 2.4746 0.5192 0.0000 C 0 0 1.3514 1.0778 0.0000 S 0 0 0.0000 1.7286 0.0000 S 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 N 0 0 0.7500 -1.5574 0.0000 C 0 0 1.2707 -2.6386 0.0000 O 0 0 -3.1497 -0.7220 0.0000 C 0 0 -3.5017 -1.8692 0.0000 O 0 0 -3.9674 0.1562 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 9 10 2 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > CC1(C)SSCC(NC1=O)C(=O)O > 82017-48-9 > CCRIS > 0 > SA-981 > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985 > 0 > 0 > 0 > 0 > 221.29714 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -1.4959 -3.4415 0.0000 O 0 0 -2.5225 -2.8202 0.0000 N 0 0 -3.5737 -3.3991 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 8 1 0 16 11 1 0 M END > ON(=O)c1cccc2c1oc3ccccc23 > 86607-81-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 215.20476 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 4.8000 0.3100 0.0000 C 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 18 23 1 0 23 3 1 0 23 13 2 0 M END > COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCC5=O)c14 > 7220-81-7 > CCRIS > 1 > AFLATOXB2 > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 1 > 1 > 1 > 314.28945 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > ON(=O)c1ccc(cc1)C(=O)Cl > 122-04-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 187.58044 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.5543 9.4126 0.0000 C 0 0 -6.5292 8.2129 0.0000 C 0 0 -7.5559 7.5917 0.0000 C 0 0 -5.2145 7.4890 0.0000 N 0 0 -5.1832 5.9885 0.0000 C 0 0 -3.8685 5.2645 0.0000 C 0 0 -2.8419 5.8857 0.0000 O 0 0 -3.8372 3.7640 0.0000 C 0 0 -2.5225 3.0401 0.0000 O 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 10 1 0 22 14 2 0 M END > CC(C)NCC(O)COc1cccc2[nH]c3ccccc3c12 > 57775-29-8 > CCRIS > 0 > CARAZOLOL > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > -1 > 0 > 0 > 298.37947 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 1.5868 2.9526 0.0000 Cl 0 0 1.7200 1.7600 0.0000 C 0 0 2.8456 1.3442 0.0000 Cl 0 0 0.3600 1.0700 0.0000 C 0 0 0.2714 2.2667 0.0000 Cl 0 0 -1.3100 1.0700 0.0000 C 0 0 -2.3150 1.7257 0.0000 Cl 0 0 -1.3100 -0.5100 0.0000 C 0 0 -2.4898 -0.2907 0.0000 Cl 0 0 -1.8600 -1.9100 0.0000 C 0 0 -2.7047 -2.7623 0.0000 O 0 0 -0.4300 -1.3200 0.0000 C 0 0 -0.5903 -2.5093 0.0000 Cl 0 0 1.2100 -1.3100 0.0000 C 0 0 1.8608 -2.3182 0.0000 Cl 0 0 1.2100 0.3100 0.0000 C 0 0 2.3955 0.1240 0.0000 Cl 0 0 -0.4400 0.3100 0.0000 C 0 0 -1.6347 0.4222 0.0000 Cl 0 0 0.3500 -0.5100 0.0000 C 0 0 1.5457 -0.4085 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 2 1 0 16 17 1 0 16 18 1 0 18 6 1 0 18 12 1 0 18 19 1 0 14 20 1 0 20 4 1 0 20 8 1 0 20 21 1 0 M END > ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(=O)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl > 143-50-0 > VITIC > 0 > CHLORDECO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 490.6364 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 M END > Oc1ccccc1C=O > 90-02-8 > EPA1 > 0 > SALICYALD > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 122.12134 > CV1 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -7.7897 1.7830 0.0000 O 0 0 -7.7955 2.9830 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 -5.1983 2.9951 0.0000 O 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -2.8699 5.8532 0.0000 O 0 0 -5.2086 5.9951 0.0000 C 0 0 -5.2128 7.1951 0.0000 O 0 0 -6.5051 5.2406 0.0000 C 0 0 -7.5464 5.8370 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 14 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 7 1 0 23 11 2 0 5 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 3 1 0 28 29 1 0 M END > OCC1OC(Oc2cccc3C(=O)c4cccc(O)c4C(=O)c23)C(O)C(O)C1O > 53797-18-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 402.35151 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > CCOc1cccc(N)c1 > 621-33-0 > EPA3 > 1 > PHENETIDM > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 137.17903 > CV5 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 S 0 0 -8.8387 0.8872 0.0000 C 0 0 -7.8024 2.6887 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 12 21 1 0 21 22 2 0 22 9 1 0 M END > CCOCC(O)COc1ccc(NC(=O)CCS(C)C)cc1 > NOCAS_M501 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 329.45488 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -3.9086 -1.5029 0.0000 C 0 0 -3.9097 -3.0028 0.0000 C 0 0 -5.2093 -3.7519 0.0000 C 0 0 -6.5078 -3.0010 0.0000 C 0 0 -7.5474 -3.6002 0.0000 O 0 0 -6.5067 -1.5010 0.0000 C 0 0 -7.5455 -0.9002 0.0000 O 0 0 -5.2071 -0.7519 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 12 13 1 0 13 2 1 0 13 14 2 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 22 15 1 0 M END > OC1=C(Oc2cc(O)cc(O)c2C1=O)c3ccc(O)c(O)c3 > 117-39-5 > VITIC > 1 > QUERCETIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 302.2357 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 M END > CC(C)(C)COC(=O)C=C > 4513-36-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 142.19555 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 1.4191 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -6.0400 -0.7593 0.0000 O 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 12 1 0 M END > Nc1cc2c(cc1N(=O)O)[nH]c3ccccc23 > 60564-31-0 > CCRIS > 1 > . > ANDRE,V, BOISSART,C, SICHEL,F, GAUDUCHON,P, LE TALAEER,JY,LANCELOT,JC, ROBBA,M, MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITYOF NITRO- AND AMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIM URIUM. II.ORTHO-AMINONITRO DERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 345(1,2):11-25,1995 > 0 > 1 > 0 > 0 > 229.23463 > CV2 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -1.5627 3.6028 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > Cc1ccc2C(=O)c3ccccc3C(=O)c2c1N(=O)O > 129-15-7 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 269.25214 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Oc1ccc(Cl)c(Cl)c1 > 95-77-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 163.00136 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > C(OCc1ccccc1)c2ccccc2 > 103-50-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 198.26036 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.6212 1.4476 0.0000 C 0 0 -5.8711 2.7466 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 5 11 1 0 11 12 2 0 12 2 1 0 M END > Cc1ccc(CCC2CO2)cc1 > NOCAS_M266 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 162.22826 > CV3 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -5.1962 7.5000 0.0000 C 0 0 -3.8971 8.2500 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 13 1 0 22 23 2 0 23 6 1 0 23 10 1 0 7 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C2OC2c3c(ccc4ccc5c6ccccc6ccc5c34)C1O > 132769-75-6 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 0 > 1 > 0 > 1 > 328.36064 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 7 1 0 13 14 2 0 14 4 1 0 M END > OC(=O)c1ccc2C(=O)OC(=O)c2c1 > 552-30-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 192.12506 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > CN1=C2C=CC=CC2=C(N)c3ccccc13 > 5776-38-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 210.27436 > CV2 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -5.2243 -2.3291 0.0000 O 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -2.5134 -2.7038 0.0000 O 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.1825 3.6364 0.0000 N 0 0 -1.4519 4.5883 0.0000 O 0 0 -3.3722 3.7936 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 9 1 0 18 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > OC1C=Cc2c(C1O)c3ccc4ccccc4c3cc2N(=O)O > 117760-92-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 309.316 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 O 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9005 5.2525 0.0000 C 0 0 -5.1984 6.0044 0.0000 C 0 0 -5.1963 7.5044 0.0000 C 0 0 -3.8963 8.2525 0.0000 C 0 0 -2.5983 7.5007 0.0000 C 0 0 -2.6004 6.0007 0.0000 C 0 0 -3.8911 9.7534 0.0000 N 0 0 -2.8502 10.3504 0.0000 O 0 0 -4.9284 10.3566 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > Cc1ccc(cc1)S(=O)(=O)OCc2ccc(cc2)N(=O)O > 4450-68-4 > CCRIS > 1 > . > BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984 > 0 > 1 > 0 > 0 > 309.3376 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 5 1 0 2 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > O=C(C=Cc1ccc(Oc2ccccc2)cc1)c3ccccc3 > 90811-87-3 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 300.35054 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 9 10 1 0 M END > COc1ccc(C)cc1N > 120-71-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 137.17904 > TRAIN $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 M END > CCCCC=C > 592-41-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 84.15948 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 8 17 1 0 17 18 2 0 18 5 1 0 M END > CC(=O)Nc1ccc(C=Cc2ccccc2)cc1 > 841-18-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 237.2964 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 0.2609 1.3502 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 3.6394 0.5997 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 M END > FC(Cl)(Cl)C(F)(Cl)Cl > 76-12-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 203.8302 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 M END > CCC=CCCC=CC=O > 557-48-2 > CCRIS > 0 > . > EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVI RON. MOL. MUTAGEN.19(4):338-345, 1992 > 0 > 0 > 0 > 1 > 138.20686 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -2.1368 -3.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 1 0 15 2 1 0 15 16 1 0 M END > OC1C=Cc2c(ccc3ncccc23)C1O > 114416-29-4 > CCRIS > 0 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 1 > 213.23193 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 -10.8803 -0.5596 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -5.9348 1.0826 0.0000 C 0 0 -4.8937 1.6793 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 M END > CCCCC(CC)COCC1CO1 > NOCAS_M169 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 186.29118 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 5.7146 -1.6714 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 O 0 0 0.6232 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 O 0 0 -0.3338 0.9348 0.0000 C 0 0 0.0890 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 O 0 0 -2.2924 -0.4674 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -5.9762 -0.0045 0.0000 O 0 0 -4.3400 1.7360 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 13 1 0 6 20 2 0 20 2 1 0 M END > Oc1ccc2c(OC(=O)c3c2oc4cc(O)ccc34)c1 > 479-13-0 > EPA1 > 0 > COUMESTRO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 268.22102 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CCN(Cc1ccccc1)c2ccccc2 > 92-59-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 211.30218 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 O 0 0 -7.7817 -2.7212 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.6472 3.5953 0.0000 Cl 0 0 -2.6100 4.1985 0.0000 Cl 0 0 -1.5689 3.6022 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 10 1 0 9 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 M END > COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl > 72-43-5 > VITIC > 0 > METHOXYCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 345.6481 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0008 0.0000 N 0 0 0.0000 4.2008 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1929 -3.0062 0.0000 N 0 0 5.1932 -1.8062 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 2 0 11 14 1 0 14 15 2 0 14 16 1 0 16 17 2 3 17 9 1 0 5 18 1 0 18 19 2 0 M END > CCCCN(CC(O)C1=CC(=N=N)C(=O)C=C1)N=O > NOCAS_M171 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 266.29631 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Oc1cccc(O)c1O > 87-66-1 > VITIC > 1 > PYROGALLO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 126.11004 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 S 0 0 2.6000 -1.2000 0.0000 O 0 0 1.5608 -0.6002 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 M END > COS(=O)(=O)OC > 77-78-1 > VITIC > 1 > DIMESULFA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 126.13163 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -9.8789 5.3498 0.0000 C 0 0 -8.8446 5.9583 0.0000 N 0 0 -8.8548 7.1583 0.0000 C 0 0 -7.5383 5.2194 0.0000 C 0 0 -6.2443 5.9781 0.0000 C 0 0 -4.9402 5.2369 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -6.2240 2.9782 0.0000 C 0 0 -7.5281 3.7194 0.0000 C 0 0 -3.6267 2.9927 0.0000 N 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 2 0 20 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc3ncsc3c2 > 18463-85-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 282.36345 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 2 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > NN(c1ccccc1)c2ccccc2 > 530-50-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 184.23708 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 M END > CCN=N(C)O > 96337-40-5 > CCRIS > 0 > . > LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985 > 0 > 0 > 0 > 0 > 90.1243 > CV2 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 8.1731 1.7693 0.0000 O 0 0 7.6558 0.6865 0.0000 N 0 0 8.3351 -0.3027 0.0000 O 0 0 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 14 23 1 0 23 24 2 0 24 7 1 0 24 11 1 0 8 25 2 0 25 4 1 0 M END > ON(=O)c1ccc2c(CCc3cc4c(CCc5ccccc45)cc23)c1 > 141511-30-0 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 329.39176 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 -2.5998 3.0012 0.0000 O 0 0 -3.6390 3.6012 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 M END > CC1CCC(CC1)C(C)(C)OO > 80-47-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 172.2646 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 M END > OC(=O)C=CC=CC(=O)O > 505-70-4 > EPA1 > 0 > MUCONATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 142.10944 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 5.1981 1.4978 0.0000 N 0 0 6.2364 0.8963 0.0000 O 0 0 5.2002 2.6978 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 1 0 16 2 1 0 16 17 2 0 9 18 1 0 18 19 2 0 18 20 1 0 M END > OC1C(O)c2cc3cc(ccc3cc2CC1=O)N(=O)O > 109910-98-7 > CCRIS > 0 > . > FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986 > 0 > 1 > 0 > 0 > 275.25672 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > CC(C)CCON=O > 110-46-3 > EPA1 > 1 > AMYLNITRI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 117.14634 > TRAIN $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > CCNC(=O)CCC(N)C(=O)O > 3081-61-6 > CCRIS > 0 > . > FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994 > 0 > 0 > 0 > 0 > 174.19766 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 M END > CCCCCC=CC=CC=O > 25152-84-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 152.23344 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 M END > CCCN(N=O)C(=O)N > 816-57-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 131.13316 > CV1 $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 O 0 0 24.4392 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 M END > CCCCCCCCC=CCCCCCCCC(=O)OC > 112-62-9 > VITIC > 0 > MEOLEATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 296.48794 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Nc1ccc(F)cc1F > 367-25-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 129.1074 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 F 0 0 -1.0394 3.6005 0.0000 F 0 0 -0.0006 4.2008 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 6 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > ON(=O)c1cc(cc(c1Cl)N(=O)O)C(F)(F)F > 393-75-9 > VITIC > 0 > DR9603767 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 274.58174 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -4.8703 9.4839 0.0000 C 0 0 -4.8749 8.2840 0.0000 C 0 0 -5.9166 7.6883 0.0000 C 0 0 -3.5785 7.5278 0.0000 N 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -1.2461 5.8665 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 10 1 0 18 14 2 0 M END > CC(C)NCC(O)COc1cccc2CC=Cc12 > 81789-85-7 > CCRIS > 0 > INDENOLOL;INDENOHCL > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > 0 > 0 > 0 > 247.33274 > CV3 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 N 0 0 1.9900 0.3700 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > c1ccc2c(c1)ccc3c2ccc4cccnc34 > 218-19-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 229.27594 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 1.3877 -3.5218 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.3028 -4.5970 0.0000 Cl 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 7 2 0 15 10 1 0 M END > CN(C(=O)CCl)c1snc2ccccc12 > 68267-98-1 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 240.70926 > CV4 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -9.9141 12.5680 0.0000 C 0 0 -8.8720 11.9729 0.0000 C 0 0 -8.8640 10.4721 0.0000 C 0 0 -7.5607 9.7279 0.0000 C 0 0 -7.5527 8.2271 0.0000 C 0 0 -6.2494 7.4828 0.0000 C 0 0 -6.2413 5.9820 0.0000 C 0 0 -4.9380 5.2378 0.0000 C 0 0 -4.9300 3.7369 0.0000 S 0 0 -5.9662 3.1317 0.0000 O 0 0 -3.6267 2.9927 0.0000 C 0 0 -2.5905 3.5979 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 22 14 1 0 M END > CCCCCCCCS(=O)C(C)Cc1ccc2OCOc2c1 > 120-62-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 324.47811 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 M END > CCCCC(=C)C=O > 1070-66-2 > CCRIS > 1 > . > EDER,E AND DEININGER,C, MUTAGENICITY OF 2-ALKYLPROPENALS IN SALMONELLATYPHIMURIUM STRAIN TA 100:STRUCTURAL INFLUENCES, ENVIRON. MOL. MUTAGEN.37(4):324-328, 2001 > 1 > 1 > 0 > 1 > TRAIN > 112.16958 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 5 14 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc(Sc2ccc(N)cc2)cc1 > 139-65-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 216.30208 > TRAIN $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5955 -2.7031 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 11 3 1 0 M END > COc1ccc(N)c(OC)c1 > 54150-69-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 153.17844 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CN(C)C(=O)C > 127-19-5 > VITIC > 0 > DIMEACAMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 87.12036 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 3.6294 2.4294 0.0000 Cl 0 0 4.8000 0.3100 0.0000 C 0 0 5.9509 0.6498 0.0000 Cl 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 17 1 0 23 24 2 0 18 25 1 0 25 3 1 0 25 13 2 0 M END > COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(C(Cl)C(Cl)C5=O)c14 > 58209-98-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 381.1637 > CV5 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -1.3371 4.0376 0.0000 O 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.3693 4.0317 0.0000 O 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 3.8511 -2.1286 0.0000 N 0 0 5.0506 -2.0917 0.0000 O 0 0 3.2837 -3.1860 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 9 1 0 8 23 1 0 23 24 2 0 23 25 1 0 M END > OC1C(O)c2ccc(c3c4ccccc4c5cccc1c5c23)N(=O)O > 114454-59-0 > CCRIS > 1 > . > FU,PP, HEFLICH,RH, VON TUNGELN,LS, MIRANDA,HZ AND EVANS,FE, MICROSOMALMETABOLISM OF 1-NITROBENZO[E]PYRENE TO A HIGHLY MUTAGENIC K-REGION DIHYDRODIOL,CARCINOGENESIS 9(6):951-958, 1988 > 0 > 1 > 0 > 0 > 333.3374 > CV1 $$$$ SciTegic02060916132D 33 38 0 0 0 0 999 V2000 -5.6365 -7.5740 0.0000 O 0 0 -6.6785 -6.9789 0.0000 C 0 0 -6.6856 -5.4789 0.0000 C 0 0 -5.3910 -4.7196 0.0000 O 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -7.9883 -4.7351 0.0000 O 0 0 -9.2837 -5.4912 0.0000 C 0 0 -9.2766 -6.9912 0.0000 C 0 0 -10.3130 -7.5962 0.0000 O 0 0 -7.9740 -7.7350 0.0000 C 0 0 -7.9683 -8.9350 0.0000 O 0 0 -10.5855 -4.7443 0.0000 C 0 0 -10.5895 -3.5443 0.0000 O 0 0 -11.6229 -5.3475 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 5 1 0 22 9 1 0 20 23 1 0 23 10 1 0 23 24 2 0 24 13 1 0 24 17 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 2 1 0 29 30 1 0 26 31 1 0 31 32 2 0 31 33 1 0 M END > OC1C(Oc2cccc3c4ccc5cccc6ccc(cc23)c4c56)OC(C(O)C1O)C(=O)O > 82298-37-1 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > -1 > 0 > 1 > 444.43279 > CV5 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 -7.5915 -7.0649 0.0000 C 0 0 -7.5930 -5.8649 0.0000 C 0 0 -6.2946 -5.1121 0.0000 N 0 0 -4.9922 -5.8579 0.0000 C 0 0 -3.9547 -5.2548 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -4.9998 -1.3577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 0.0000 -2.5190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 5.0387 -1.3529 0.0000 O 0 0 6.3375 -0.6009 0.0000 C 0 0 7.6387 -1.3489 0.0000 C 0 0 8.9375 -0.5969 0.0000 N 0 0 10.2387 -1.3449 0.0000 C 0 0 11.2772 -0.7436 0.0000 C 0 0 8.9383 0.9039 0.0000 C 0 0 9.9774 1.5041 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 19 28 2 0 28 29 1 0 29 30 2 0 30 12 1 0 30 17 1 0 M END > CCN(CC)CCOc1ccc2c(c1)C(=O)c3cc(OCCN(CC)CC)ccc23 > 27591-97-5 > EPA3 > 1 > IC-32;TILORDHCL > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 410.54905 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.7763 3.3086 0.0000 C 0 0 1.4772 4.0586 0.0000 C 0 0 0.0000 4.3191 0.0000 O 0 0 -1.4772 4.0586 0.0000 C 0 0 -2.7763 3.3086 0.0000 C 0 0 -3.7404 2.1595 0.0000 O 0 0 -4.2535 0.7500 0.0000 C 0 0 -4.2535 -0.7500 0.0000 C 0 0 -3.7404 -2.1596 0.0000 O 0 0 -2.7762 -3.3086 0.0000 C 0 0 -1.4772 -4.0586 0.0000 C 0 0 0.0000 -4.3191 0.0000 O 0 0 1.4772 -4.0586 0.0000 C 0 0 2.7763 -3.3086 0.0000 C 0 0 3.7404 -2.1595 0.0000 O 0 0 4.2535 -0.7500 0.0000 C 0 0 4.2535 0.7500 0.0000 C 0 0 3.7404 2.1595 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 1 1 0 M END > C1COCCOCCOCCOCCOCCO1 > 17455-13-9 > EPA1 > 0 > 18CROWN6 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 264.31536 > CV2 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 S 0 0 9.0999 0.7500 0.0000 P 0 0 9.0999 -0.4500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.4393 0.5997 0.0000 C 0 0 9.0999 2.2507 0.0000 O 0 0 10.1388 2.8514 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 5.4649 2.8526 0.0000 O 0 0 7.8039 2.9994 0.0000 O 0 0 7.8069 4.5002 0.0000 C 0 0 8.8470 5.0987 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 7 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 M END > CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC > 1634-78-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 314.29242 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -3.1622 3.7876 0.0000 O 0 0 -4.0541 2.9848 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2355 0.8881 0.0000 C 0 0 -5.4677 -0.2892 0.0000 O 0 0 -6.2507 1.9833 0.0000 C 0 0 -7.7544 1.9516 0.0000 C 0 0 -8.5221 3.2631 0.0000 C 0 0 -7.7882 4.5656 0.0000 C 0 0 -6.2687 4.5884 0.0000 C 0 0 -5.5168 3.2858 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 M END > O=C1C(C(=O)c2ccccc12)c3ccc4ccccc4n3 > 8003-22-3 > EPA1 > 1 > QUINOLINY > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 273.28544 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CC(=O)O > 64-19-7 > VITIC > 0 > ACETATE;ALACETATE;AMMONACET;CAACETATE;CUACETATE;RH2TETRAA;PBACETATE;LI-ACETAT;MGACETATE;K-ACETATE;AGACETATE;NAACETATE;TL-ACETAT;ZNACETATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 60.05196 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 N 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 11 1 0 M END > Cc1ccc(cc1N)N=Nc2ccc(C)c(N)c2 > 119631-00-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.30363 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 1.0481 1.8603 0.0000 Cl 0 0 -1.0480 1.8605 0.0000 Cl 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 2 3 9 2 1 0 9 10 1 0 8 11 1 0 M END > ClC1=C(Cl)C(Cl)(Cl)C(=C1Cl)Cl > 77-47-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 272.7715 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 M END > CCN(CC)CC > 121-44-8 > VITIC > 0 > TRIETAMIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 101.19 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -2.1022 4.3054 0.0000 Br 0 0 -1.3043 3.4092 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 3 1 0 17 7 2 0 16 18 2 0 18 8 1 0 18 12 1 0 M END > BrCc1cccc2c3cccc4cccc(c12)c34 > 77061-07-5 > CCRIS > 1 > . > BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):2 91-302,1991 > 0 > 1 > 0 > 1 > 295.17323 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 N 0 0 6.0553 6.0958 0.0000 N 0 0 6.4296 7.2359 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 3 15 16 3 0 9 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 M END > Nc1nc(N)c2ncn(CC(O)CN=N#N)c2n1 > 133762-79-5 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 249.23263 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5934 -4.2039 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 M END > O=C=NC1CCCCC1 > 3173-53-3 > VITIC > 0 > CYCHEXISO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 125.16833 > CV1 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 O 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 M END > C=CC(=O)OCCCCCCOC(=O)C=C > 13048-33-4 > VITIC > 0 > HXDIOLDAC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.26892 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.0641 2.0369 0.0000 C 0 0 4.7540 2.7675 0.0000 O 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 O 0 0 -4.9153 0.7255 0.0000 C 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.6421 1.4091 0.0000 C 0 0 -6.9008 2.7132 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 11 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 9 1 0 M END > O=C1N(CC2CO2)Sc3cc(OCC4CO4)ccc13 > 148193-38-8 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > -1 > 0 > 1 > 279.31162 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 6.2404 -8.1037 0.0000 C 0 0 5.2012 -7.5037 0.0000 C 0 0 5.2002 -6.0029 0.0000 C 0 0 3.9005 -5.2525 0.0000 N 0 0 3.8995 -3.7516 0.0000 C 0 0 4.9385 -3.1513 0.0000 O 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6383 -2.0999 0.0000 O 0 0 3.6378 -0.9001 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1 > 94-20-2 > VITIC > 0 > CLPROPAMI;CLPROPMET > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 276.73982 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Oc1ccc(C=O)cc1 > 123-08-0 > CCRIS > 0 > HOBENZALP > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 122.12134 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 M END > CCCSSCC=C > 2179-59-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 148.28948 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.3028 -4.5970 0.0000 Cl 0 0 4.5049 -5.4931 0.0000 Cl 0 0 3.3299 -5.2503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 4 2 0 12 7 1 0 2 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 M END > OC(Nc1snc2ccccc12)C(Cl)(Cl)Cl > 60905-56-8 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 297.58867 > CV5 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2704 -2.2385 0.0000 N 0 0 0.2306 -2.8375 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 2 12 1 0 12 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 M END > CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O > 28860-95-9 > CCRIS > 1 > . > KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985 > 0 > 0 > 0 > 0 > 226.22916 > CV4 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 Br 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 Br 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Br 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Br 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.8526 -1.3510 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 9 1 0 18 19 1 0 7 20 1 0 20 21 1 0 20 22 2 0 22 2 1 0 22 23 1 0 M END > Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br > 1163-19-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 959.1678 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > Nc1cc(Cl)cc(c1O)S(=O)(=O)O > 88-23-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 223.63414 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.7248 -1.2135 0.0000 C 0 0 -3.5592 -2.5175 0.0000 N 0 0 -5.0592 -2.5177 0.0000 C 0 0 -5.8092 -3.8165 0.0000 C 0 0 -7.3092 -3.8167 0.0000 C 0 0 -8.0594 -2.5178 0.0000 C 0 0 -7.3096 -1.2186 0.0000 C 0 0 -5.8094 -1.2188 0.0000 C 0 0 -5.0972 0.1560 0.0000 C 0 0 -5.7073 1.5264 0.0000 C 0 0 -7.1991 1.6831 0.0000 C 0 0 -7.8092 3.0535 0.0000 C 0 0 -6.9275 4.2670 0.0000 C 0 0 -5.4358 4.1102 0.0000 C 0 0 -4.8257 2.7399 0.0000 C 0 0 -3.3339 2.5831 0.0000 N 0 0 -2.7248 1.2135 0.0000 C 0 0 -3.6065 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 4 1 0 23 24 2 0 24 7 1 0 24 15 1 0 M END > c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35 > 193-40-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 304.34407 > CV4 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 M END > C1CCCC1 > 287-92-3 > VITIC > 0 > CYCLOPENA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 70.13289 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > ClC(Cl)C(Cl)(Cl)Cl > 76-01-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 202.29434 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Cc1ccc(NO)c(C)c1 > 70853-94-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 137.17903 > TRAIN $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 S 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > CSSC > 624-92-0 > VITIC > 0 > DIMEDISUL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 94.19904 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 4.3558 -3.5165 0.0000 C 0 0 3.3133 -2.9221 0.0000 O 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 0.7255 3.0922 0.0000 O 0 0 -0.3098 3.6990 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 11 2 0 15 16 1 0 16 17 2 0 17 3 1 0 17 7 1 0 M END > COc1cccc2c(OC)c3ccoc3nc12 > 524-15-2 > EPA1 > 1 > FAGARINEG > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 229.23134 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cccc(C)c1C > 526-73-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.19158 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -3.7021 2.0300 0.0000 O 0 0 -3.7000 0.8300 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -4.9200 -1.2600 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 -2.4700 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 O 0 0 0.0000 -1.2600 0.0000 C 0 0 1.2100 -1.9600 0.0000 C 0 0 2.4400 -1.2600 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 6.8400 -1.1100 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 2.4400 0.1300 0.0000 C 0 0 1.2100 0.8300 0.0000 C 0 0 1.2058 2.0300 0.0000 O 0 0 0.0000 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 12 1 0 16 17 1 0 17 10 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 8 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 23 6 2 0 M END > Oc1cccc2Oc3cc4OC5OC=CC5c4c(O)c3C(=O)c12 > 55256-49-0 > CCRIS > 0 > . > MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOM E ASSAY, MUTAT. RES.173(3):217-222, 1986 > 0 > 1 > 0 > 1 > 310.25769 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(Cc1ccc(F)cc1)C(=O)O > NOCAS_M368 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 183.1796 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.6391 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 1.3000 1.9500 0.0000 Br 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 2 11 1 0 11 12 2 0 11 13 1 0 M END > NC(CSC(F)(F)C(Br)Br)C(=O)O > 126637-65-8 > CCRIS > 1 > . > FINKELSTEIN,MB, VAMVAKAS,S, BITTNER,D AND ANDERS,MW,STRUCTURE-MUTAGENICITY AND STRUCTURE-CYTOTOXICITY STUDIES ON BROMINE-CONTAININGCYSTEINE S-CONJUGATES AND RELATED COMPOUNDS, CHEM. RES. TOXICOL. 7(2) :157-163,1994 > 0 > 0 > 0 > 1 > 342.98438 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -4.9316 -0.7519 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -2.2146 3.5924 0.0000 O 0 0 0.0504 3.1017 0.0000 O 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 2.9217 3.4932 0.0000 O 0 0 3.5809 1.2104 0.0000 C 0 0 4.7606 1.4299 0.0000 O 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 2.0577 -2.8672 0.0000 O 0 0 0.0000 -2.3956 0.0000 O 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -3.0982 -2.7871 0.0000 O 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 18 21 1 0 21 4 2 0 21 22 1 0 22 8 1 0 22 14 2 0 M END > Oc1cc2C(=O)Oc3c(O)c(O)cc4C(=O)Oc(c1O)c2c34 > 476-66-4 > VITIC > 0 > ELLAGATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 302.19263 $$$$ SciTegic02060916132D 36 40 0 0 0 0 999 V2000 8.2083 2.6300 0.0000 C 0 0 7.1711 3.2336 0.0000 C 0 0 5.8695 2.4881 0.0000 O 0 0 4.5730 3.2426 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 4.5389 -2.4656 0.0000 O 0 0 5.8296 -0.4930 0.0000 C 0 0 5.8288 0.7070 0.0000 O 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 4.5783 4.7426 0.0000 C 0 0 3.5411 5.3462 0.0000 I 0 0 5.8799 5.4881 0.0000 C 0 0 5.8840 6.6881 0.0000 O 0 0 7.1763 4.7336 0.0000 C 0 0 8.2176 5.3300 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 16 2 0 27 28 1 0 28 29 1 0 28 30 2 0 30 6 1 0 30 13 1 0 4 31 1 0 31 32 1 0 31 33 1 0 33 34 1 0 33 35 1 0 35 2 1 0 35 36 1 0 M END > CC1OC(OC2CC(O)(CO)Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(I)C(O)C1O > 171866-15-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 612.36447 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > COc1nncc2cccnc12 > 56525-94-1 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 0 > 161.16068 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 2.5159 -1.5300 0.0000 C 0 0 2.5200 -0.3300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 N 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 2.5159 3.8000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -4.8215 2.4561 0.0000 N 0 0 -3.7800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -1.2800 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 1.2600 0.4000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 11 2 0 M END > Cc1c2ccncc2c(C)c3c4cc(N)ccc4[nH]c13 > 54779-53-2 > EPA1 > 1 > AMINOELLI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 261.32109 > CV5 $$$$ SciTegic02060916132D 51 56 0 0 0 0 999 V2000 -8.8548 -1.3566 0.0000 C 0 0 -7.8146 -0.7583 0.0000 O 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -14.3054 5.9976 0.0000 N 0 0 -15.6054 5.2476 0.0000 N 0 0 -16.9054 5.9975 0.0000 C 0 0 -18.2192 5.2499 0.0000 C 0 0 -18.2234 4.0499 0.0000 O 0 0 -19.5152 5.9993 0.0000 C 0 0 -20.8121 5.2514 0.0000 C 0 0 -22.1080 6.0008 0.0000 C 0 0 -22.1072 7.4981 0.0000 C 0 0 -23.1461 8.0987 0.0000 N 0 0 -20.8103 8.2460 0.0000 C 0 0 -19.5143 7.4966 0.0000 C 0 0 -18.2175 8.2445 0.0000 C 0 0 -16.9032 7.4951 0.0000 C 0 0 -15.6030 8.2444 0.0000 S 0 0 -15.6012 9.4444 0.0000 O 0 0 -14.5645 7.6432 0.0000 O 0 0 -14.5630 8.8431 0.0000 O 0 0 -11.7051 5.9955 0.0000 C 0 0 -11.6994 7.4963 0.0000 O 0 0 -10.6583 8.0931 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 13 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 5 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 3 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 38 40 1 0 40 41 2 0 41 35 1 0 41 42 1 0 42 43 2 0 43 32 1 0 43 44 1 0 44 45 2 0 44 46 2 0 44 47 1 0 29 48 1 0 48 49 1 0 49 50 1 0 48 51 2 0 51 26 1 0 M END > COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5c(O)c6ccc(N)cc6cc5S(=O)(=O)O)c(OC)c4 > 6449-35-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 729.73568 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 S 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 N 0 0 6.0699 -6.0824 0.0000 N 0 0 6.4476 -7.2214 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 3 17 18 3 0 M END > CSc1ncnc2c1ncn2CC(O)CN=N#N > 133762-85-3 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 265.29494 > CV1 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -6.4733 7.2170 0.0000 C 0 0 -6.4779 6.0170 0.0000 O 0 0 -5.1815 5.2608 0.0000 C 0 0 -3.8807 6.0076 0.0000 C 0 0 -2.5835 5.2544 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8911 -1.5017 0.0000 O 0 0 3.8894 -2.7017 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 O 0 0 3.8894 2.7017 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8880 3.0076 0.0000 C 0 0 -5.1852 3.7608 0.0000 C 0 0 -6.4852 3.0109 0.0000 O 0 0 -6.4865 1.8109 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 8 1 0 21 12 1 0 6 22 1 0 22 23 2 0 23 3 1 0 23 24 1 0 24 25 1 0 M END > COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC > 61-25-6 > VITIC > 0 > PAPAVERIN;PAPAVADEN;PAPAVCODE;PAPAVERCR;PAPAVEHBR;PAPAVEHCL;PAPAVERMA;PAPAVENIC;PAPAVERNI;PAPAVERPH;PAPAVERSA;PAPAVERSU;PAPAVETEP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 339.38503 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 Br 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 M END > BrCCC(=O)N1CCN(CC1)C(=O)CCBr > 54-91-1 > EPA1 > 1 > PIPOBROMA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 356.05424 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 8.2720 0.3756 0.0000 Cl 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 2 0 M END > Clc1ccc(cc1)c2oc3ccccc3n2 > 1141-35-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 229.66172 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 M END > OC1CCCCC1 > 108-93-0 > VITIC > 0 > CYCLOHNOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 100.15888 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 N 0 0 -2.3440 4.3479 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 6 11 1 0 11 12 2 3 12 13 3 0 M END > ON(=O)c1cc(ccc1F)N=N#N > 28166-06-5 > CCRIS > 1 > . > SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986 > 0 > 0 > 0 > 0 > 184.1279 > CV4 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -0.6139 -4.6411 0.0000 O 0 0 -1.4816 -4.1440 0.0000 C 0 0 -2.5186 -4.7477 0.0000 O 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0830 -4.1439 0.0000 N 0 0 2.1170 -4.7529 0.0000 O 0 0 0.2128 -4.6367 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 4 1 0 20 11 1 0 19 21 1 0 21 22 2 0 21 23 1 0 M END > OC(=O)c1cc2OCOc2c3c4ccccc4cc(c13)N(=O)O > 475-80-9 > EPA1 > 1 > ARISTOLO2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 313.26163 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 M END > CCCCN(CC)CC > 4444-68-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 129.24315 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > CC(C)COC(=O)C(=C)C > 97-86-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.19556 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 Cl 0 0 -3.6378 0.9001 0.0000 Cl 0 0 -3.6383 2.0999 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > Clc1ccc(c(Cl)c1)C(Cl)(Cl)Cl > 13014-18-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 264.36372 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -1.5071 3.1728 0.0000 O 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > Oc1cc2c3ccccc3cc4ccc5cccc1c5c24 > 56892-33-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 268.30867 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 6.2006 2.4243 0.0000 O 0 0 5.5976 1.3869 0.0000 C 0 0 6.3495 0.0668 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.4907 2.4243 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 10 1 0 19 20 2 0 20 21 1 0 21 8 1 0 21 22 2 0 22 5 1 0 22 23 1 0 23 2 1 0 23 24 1 0 M END > OC1C=Cc2ccc3nc4ccc5ccccc5c4cc3c2C1O > 122088-20-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 313.34929 > CV2 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 2.8568 2.8494 0.0000 C 0 0 3.8969 2.2508 0.0000 C 0 0 4.9351 2.8526 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 1 0 16 17 2 0 M END > CC(C)C(NC(=O)C)C(=O)N(CC(=O)O)N=O > 99152-10-0 > CCRIS > 1 > . > CHALLIS,BC, HOPKINS,AR, MILLIGAN,JR, MASSEY,RC, ANDERSON,D ANDBLOWERS,SD, THE MUTAGENIC PROPERTIES OF N-NITROSOPEPTIDES IN THE AMES TEST,TOXICOL. LETT. 26(2-3):89-93, 1985 > 0 > 1 > 0 > 1 > 245.2325 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > ON(=O)c1ccccc1Nc2ccccc2 > 119-75-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 216.23587 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Oc1ccc(Cl)cc1Cl > 120-83-2 > VITIC > 0 > DICLPHE24 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 163.00136 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 4 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 2 1 0 10 11 1 0 11 12 2 0 M END > CC1CN(N=O)C(C)CN1N=O > 55556-88-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 172.18508 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > ClC(=O)c1ccc(Cl)cc1 > 122-01-0 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 1 > 175.01206 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6131 -7.4988 0.0000 C 0 0 -3.9147 -8.2443 0.0000 C 0 0 -5.2111 -7.4898 0.0000 C 0 0 -5.2060 -5.9898 0.0000 C 0 0 -3.9043 -5.2443 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > Oc1ccccc1C(=O)OCc2ccccc2 > 118-58-1 > VITIC > 0 > BZSALICYL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 228.24328 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -10.3891 -1.5230 0.0000 S 0 0 -11.4308 -0.9273 0.0000 O 0 0 -10.3845 -2.7230 0.0000 O 0 0 -11.4259 -2.1271 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 8 22 1 0 22 23 2 0 23 5 1 0 M END > OS(=O)(=O)c1ccc(NN=Nc2ccc(cc2)S(=O)(=O)O)cc1 > 56120-28-6 > CCRIS > 0 > . > YAMADA,M, KATO,Y, NAKAMURA,M AND ITO,Y, MUTAGENICITY STUDY OF SUNSETYELLOW FCF AND IT'S IMPURITY, FOODS FOOD INGREDIENTS J. JPN. 164:93-99,1995 > 0 > 0 > 0 > 0 > 357.36223 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 Cl 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > ClC(=O)CCc1ccccc1 > 645-45-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 168.62016 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc2c(N)c3ccccc3nc2c1 > 951-80-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 209.24654 > CV3 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > NCC(=O)NCC(=O)NCC(=O)NCC(=O)O > 7097-60-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 246.22056 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -6.2364 0.8963 0.0000 C 0 0 -5.1981 1.4978 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -1.5627 3.6028 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 6 1 0 17 18 2 0 18 3 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > CCc1ccc2C(=O)c3ccccc3C(=O)c2c1N(=O)O > 56600-58-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 283.27871 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 1.3000 1.9500 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 F 0 0 4.9391 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 2 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > FC(C(F)(F)F)C(F)(F)F > 431-89-0 > CCRIS > 0 > DR9600302 > DODD,DE, LEDBETTER,AD AND MITCHELL,AD, GENOTOXICITY TESTING OF THEHALON REPLACEMENT CANDIDATES TRIFLUOROIODOMETHANE (CF3I) AND1,1,1,2,3,3,3-HEPTAFLUOROPROPANE (HFC-227EA) USING THE SALMONELLA TYPHIMUR IUMAND L5178Y MOUSE LYMPHOMA MUTATION ASSAYS AND THE MOUSE MICRONUCLEUS TEST,INHALATION TOXICOL. 9(2):111-131, 1997 > 0 > 0 > 0 > 0 > 170.02886 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 M END > CC(Br)(CCl)CBr > 10474-14-3 > CCRIS > 0 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 1 > 0 > 1 > 250.35938 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 N 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 M END > Nc1ccc(cc1)N=Nc2ccc(N)cc2 > 538-41-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 212.25048 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC(=O)CC(=O)Nc1ccccc1 > 102-01-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 177.19984 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 5.4100 0.0000 0.0000 C 0 0 5.3800 -1.6100 0.0000 C 0 0 4.1300 -2.3100 0.0000 C 0 0 2.8700 -1.5700 0.0000 C 0 0 2.8700 -0.1400 0.0000 C 0 0 4.0900 0.6500 0.0000 C 0 0 1.5200 0.6100 0.0000 C 0 0 1.5200 2.0800 0.0000 C 0 0 0.2700 2.7900 0.0000 C 0 0 -0.9900 2.0400 0.0000 C 0 0 -2.2400 2.7900 0.0000 C 0 0 -3.5500 2.0400 0.0000 C 0 0 -3.5500 0.5600 0.0000 C 0 0 -4.7600 -0.1400 0.0000 C 0 0 -4.7600 -1.6500 0.0000 C 0 0 -3.5000 -2.3100 0.0000 C 0 0 -2.2000 -1.6100 0.0000 C 0 0 -0.9400 -2.3100 0.0000 C 0 0 0.3100 -1.5700 0.0000 C 0 0 0.3100 -0.1000 0.0000 C 0 0 -0.9900 0.6100 0.0000 C 0 0 -2.2400 -0.1400 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 4 1 0 19 20 2 0 20 7 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > c1ccc2c(c1)c3ccc4ccc5cccc6cc2c3c4c56 > 193-39-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 276.33067 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 9.5358 -0.7380 0.0000 O 0 0 9.0458 -1.8334 0.0000 N 0 0 9.7497 -2.8052 0.0000 O 0 0 7.5554 -1.9869 0.0000 C 0 0 6.5517 -0.8722 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.3382 -2.9741 0.0000 C 0 0 6.8054 -3.2859 0.0000 S 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccccc2F > 146795-37-1 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 268.26416 > CV1 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -0.1363 3.9856 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 N 0 0 -2.8092 -4.4193 0.0000 O 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 18 13 1 0 18 19 2 3 19 10 1 0 19 20 1 0 12 21 1 0 21 22 2 0 22 23 1 0 23 4 1 0 23 24 2 0 24 7 1 0 24 11 1 0 M END > ON(=O)c1ccc2ccc3c4c(=C5C=CC=CC5=N3O)ccc1c24 > 138835-33-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 318.32605 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccc(Br)cc2 > 146795-41-7 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 329.16976 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 M END > ClCC=CCCl > 110-57-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 124.99644 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9984 -2.5577 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 7 15 2 0 15 3 1 0 M END > ONc1ccc2c(Cc3ccccc23)c1 > 53-94-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 197.23254 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Cc1ccccc1Br > 95-46-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 171.03448 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 M END > OCCN=N#N > 1517-05-1 > CCRIS > 1 > . > JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIM ILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991 > 0 > 0 > 0 > 0 > 87.08059 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Nc1ccc(N)cc1 > 624-18-0 > VITIC > 1 > PHENDIAMP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 108.14112 > TRAIN $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -1.5627 3.6028 0.0000 C 0 0 -2.6009 3.0010 0.0000 C 0 0 -3.6410 3.5995 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -4.9360 1.3500 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 13 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 4 1 0 23 10 2 0 M END > CC(=O)c1c(O)cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c12 > 37850-99-0 > CCRIS > 0 > . > KRIVOBOK,S, SEIGLE-MURANDI,F, STEIMAN,R, MARZIN,DR AND BETINA,V,MUTAGENICITY OF SUBSTITUTED ANTHRAQUINONES IN THE AMES/SALMONELLA MICROSOMESYSTEM, MUTAT. RES. 279(1):1-8, 1992 > 0 > 1 > 0 > 1 > 314.24639 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > Oc1ccc(cc1N(=O)O)c2ccccc2 > 885-82-5 > CCRIS > 0 > . > SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985 > 0 > 0 > 0 > 0 > 217.22063 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 2 0 M END > CN(Cc1ccc(cc1)N(=O)O)N=O > 84174-24-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 197.19124 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 2 1 0 20 7 2 0 M END > Nc1ccc(N)c2C(=O)c3c(N)ccc(N)c3C(=O)c12 > 2475-45-8 > VITIC > 1 > DR9600858 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 268.27067 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Oc1cccc(Cl)c1Cl > 576-24-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 163.00136 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > ON(=O)c1ccccc1C(=O)Cl > 610-14-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 187.58044 > CV4 $$$$ SciTegic02060916132D 25 25 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 -4.9336 3.1588 0.0000 O 0 0 -3.8912 5.2578 0.0000 C 0 0 -5.1894 6.0109 0.0000 N 0 0 -5.1873 7.5117 0.0000 C 0 0 -6.2253 8.1138 0.0000 C 0 0 -5.1850 8.7117 0.0000 C 0 0 -4.1470 8.1099 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 10 21 1 0 21 22 2 0 22 7 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M END > CCNC(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(=O)C > 57470-96-9 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989 > 0 > 0 > 0 > 0 > 351.44055 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Cl 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 2 1 0 M END > Nc1nc2c(Cl)cccc2s1 > 19952-47-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 184.646 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 8 12 1 0 12 13 2 0 12 14 1 0 M END > CC(C)c1cc(N)c(cc1N)N(=O)O > 82856-97-1 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 197.2343 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 9.5358 -0.7380 0.0000 O 0 0 9.0458 -1.8334 0.0000 N 0 0 9.7497 -2.8052 0.0000 O 0 0 7.5554 -1.9869 0.0000 C 0 0 6.5517 -0.8722 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.3382 -2.9741 0.0000 C 0 0 6.8054 -3.2859 0.0000 S 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccccc2Cl > 146795-40-6 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 284.71875 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.3415 1.7397 0.0000 C 0 0 4.5407 0.8460 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -4.2918 -1.9628 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 8 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 17 7 1 0 M END > CCn1c(N)nc2c3ncc(C)nc3ccc12 > 99601-30-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26511 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 7.7969 -1.5008 0.0000 N 0 0 6.7568 -2.0994 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 N 0 0 10.3999 0.0000 0.0000 N 0 0 11.6999 0.7500 0.0000 N 0 0 12.7393 0.1503 0.0000 O 0 0 11.6999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > CCCCCCN(N=O)C(=N)NN(=O)O > 35089-70-4 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 1 > 0 > 0 > 219.24157 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 2 0 18 2 1 0 M END > Nc1ccc(C=Cc2ccc(cc2)N(=O)O)cc1 > 4629-58-7 > CCRIS > 1 > . > YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1 994 > 0 > 1 > 0 > 0 > 242.27316 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 P 0 0 0.2606 0.1503 0.0000 O 0 0 0.2609 1.3502 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 6.2391 -0.6002 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 4 7 1 0 2 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > CC(OP(=O)(C)Cl)C(C)(C)C > 7040-57-5 > CCRIS > 0 > . > IVANOVIC,V, RAPIC,V AND BOSKOVIC,B, PINACOLYLMETHYLPHOSPHONOCHLORIDATE: IN VITRO COVALENT BINDING TO DNA AND MUTAGENICITY INTHE AMES TEST, MUTAT. RES. 142(1-2):9-12, 1985 > 0 > 0 > 0 > 0 > 198.6275 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 5 1 0 11 12 2 0 M END > CC(C)(C)C1=CC(=O)C=CC1=O > 3602-55-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 164.20108 > CV2 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc(Br)cc1 > 131229-63-5 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 330.17444 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 9 1 0 M END > CC1c2ccccc2c3c(C)cccc13 > 96563-08-5 > CCRIS > 1 > . > LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985 > 0 > 1 > 0 > 0 > 194.27166 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 0.7766 2.9348 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 4.5629 -2.3613 0.0000 O 0 0 5.0700 0.0000 0.0000 C 0 0 6.2601 -0.1538 0.0000 O 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 2 3 19 20 1 0 20 13 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cc1cc2ccccc2c3ccc4C(=O)C(=O)C=Cc4c13 > 86827-66-9 > CCRIS > 1 > . > FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3) :55-72, 1995 > 0 > 1 > 0 > 1 > 272.29738 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 M END > CN(CCO)CCO > 105-59-9 > VITIC > 0 > DR9700887 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 119.16222 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 M END > CC=CC=CC(=O)O > 110-44-1 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 112.12652 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 3.2968 3.7367 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > CC1CCc2c1ccc3c2ccc4ccccc34 > 549-38-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 232.31964 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 M END > Sc1nc2ccccc2[nH]1 > 583-39-1 > EPA3 > 0 > MERBENZIM > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 150.20094 > CV1 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 N 0 0 -7.8003 1.4887 0.0000 N 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4007 1.4818 0.0000 C 0 0 -11.6971 0.7273 0.0000 C 0 0 -11.6919 -0.7727 0.0000 C 0 0 -12.7291 -1.3763 0.0000 I 0 0 -10.3903 -1.5182 0.0000 C 0 0 -9.0939 -0.7637 0.0000 C 0 0 -5.2029 2.9939 0.0000 C 0 0 -6.5023 3.7436 0.0000 C 0 0 -6.5029 5.2436 0.0000 C 0 0 -5.2041 5.9941 0.0000 C 0 0 -3.9048 5.2446 0.0000 C 0 0 -3.9042 3.7446 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 7 26 1 0 26 27 2 0 27 4 1 0 M END > ON(=O)c1ccc(NN=C(N=Nc2ccc(I)cc2)c3ccccc3)cc1 > 136196-46-8 > CCRIS > 0 > . > CATALLO,WJ, GALE,RJ, WONG,RL AND BENDER,ME,REDUCIBLE DYE2-(P-IODOPHENYL)-3- (P-NITROPHENYL)-5-(PHENYL)-2H-TETRAZOLIUM CHLORIDE (INT) FORUSE IN AQUATIC TOXICOLOGY: NOTES ON CHEMICAL STRUCTURE, ELECTROC HEMISTRY, ANDTOXICITY, ASTM SPEC. TECH. PUBL. 1096(AQUAT. TOXICOL. RISK ASSESS.: 13 THVOL.):222-236, 1990 > 0 > 1 > 0 > 0 > 473.26711 > CV4 $$$$ SciTegic02060916132D 12 14 0 0 0 0 999 V2000 -2.1100 2.4400 0.0000 O 0 0 -2.1100 1.2400 0.0000 N 0 0 -3.3000 0.5600 0.0000 C 0 0 -3.3000 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 -0.9200 0.5600 0.0000 C 0 0 0.2500 1.2400 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1.4500 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 3 12 6 1 0 M END > ON1=CC=CC2=C1C3OC3C=C2 > 142044-39-1 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 0 > 163.17326 > CV1 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 2.0825 2.3453 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1796 -2.6273 0.0000 N 0 0 1.1782 -3.7452 0.0000 C 0 0 1.6425 -5.1716 0.0000 C 0 0 0.6394 -6.2869 0.0000 C 0 0 -0.8280 -5.9758 0.0000 C 0 0 -1.2923 -4.5495 0.0000 C 0 0 -0.2893 -3.4342 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 3.3039 1.3225 0.0000 C 0 0 4.8035 1.3557 0.0000 C 0 0 5.5246 2.6711 0.0000 C 0 0 4.7460 3.9532 0.0000 C 0 0 3.2463 3.9199 0.0000 C 0 0 2.5253 2.6046 0.0000 C 0 0 3.7213 -0.9467 0.0000 C 0 0 3.4496 -2.4219 0.0000 C 0 0 4.5914 -3.3948 0.0000 C 0 0 6.0047 -2.8924 0.0000 C 0 0 6.2764 -1.4172 0.0000 C 0 0 5.1347 -0.4444 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 1 0 17 2 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 17 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 M END > ON1c2ccccc2C(=Nc3ccccc3)C1(c4ccccc4)c5ccccc5 > 57309-30-5 > CCRIS > 0 > . > DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000 > 0 > 1 > 0 > 1 > 376.4498 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -4.9364 1.3500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -7.7915 -0.0048 0.0000 O 0 0 -7.7942 -1.5001 0.0000 C 0 0 -7.7942 -3.0001 0.0000 C 0 0 -8.8334 -3.6001 0.0000 O 0 0 -6.4952 -3.7500 0.0000 C 0 0 -6.4952 -4.9500 0.0000 O 0 0 -5.1961 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 10 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 9 1 0 21 22 1 0 22 5 1 0 22 23 2 0 23 2 1 0 M END > Cc1ccc2cc(C)c3c4C5OC5C(O)C(O)c4ccc3c2c1 > 139493-54-2 > CCRIS > 1 > . > MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):2 48-254,1992 > 0 > 1 > 0 > 1 > 306.35512 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > CN(C)(C)NCCC(=O)O > 76144-81-5 > EPA1 > 0 > MILDRONAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 148.20344 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9310 -1.6352 0.0000 O 0 0 -3.8950 -2.2406 0.0000 N 0 0 -3.9016 -3.4406 0.0000 O 0 0 -2.5914 -1.4965 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -1.2957 0.7482 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 1.2957 0.7482 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 O 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 4 1 0 14 16 2 0 16 6 1 0 16 10 1 0 M END > ON(=O)C1=Cc2cccc3cccc(O1)c23 > 105052-38-8 > EPA1 > 1 > R-7780 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 215.20476 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 3.9000 1.9500 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 M END > BrCCC(Br)Br > 23511-78-6 > CCRIS > 1 > . > BELITSKY,GA, LYTCHEVA,TA, KHITROVO,IA, SAFAEV,RD, ZHURKOV,VS,VYSKUBENKO,IF, SYTSHOVA,LP, SALAMATOVA,OG, FOLDT,EG, KHUDOLEY,VV, MIZGIREV,IV,KHOVANOVA,EM, UGNIVENKO,EG, TANIRBERGENOV,TB, MALINOVSKAYA,KI , REVAZOVA,YA,INGEL,FI, BRATSLAVSKY,VA, TERENTYEV,AB, SHAPIRO,AA AND WILLIAMS,GM, GENOTOXICITYAND CARCINOGENICITY TESTING OF 1,2-DIBROMOPROPANE AND 1,1,3-TRIBROMOPROPANE INCOMPARISON TO 1,2-DIBROMO-3- CHLOROPROPANE, CELL BIOL. TOXICOL. 10(4):265-279,1994 > 0 > 1 > 0 > 1 > 280.7838 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 2 1 0 8 9 2 0 6 10 1 0 M END > CC1=CC(=O)C(=CC1=O)C > 137-18-8 > EPA1 > 0 > DR9601111 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.14792 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 O 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 O 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Cc1ccc(NC2OCC(O)C(O)C2O)cc1 > 3054-60-2 > CCRIS > 1 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 0 > 0 > 0 > 239.26768 > CV1 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 M END > OC(CC(=O)OCCBr)C(=O)OCCBr > 127923-99-3 > CCRIS > 1 > . > MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275 , 1990 > 0 > 1 > 0 > 1 > 347.98588 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.7266 5.5138 0.0000 C 0 0 0.2968 4.8872 0.0000 C 0 0 1.3510 5.4606 0.0000 O 0 0 0.2577 3.3869 0.0000 O 0 0 -1.0607 2.6698 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 6 1 0 24 15 1 0 M END > CC(=O)OCc1c2ccccc2c(C)c3ccc4ccccc4c13 > 2564-64-9 > CCRIS > 1 > . > ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTER ACT. 58(3):253-275,1986 > 0 > 1 > 0 > 1 > 314.37711 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CCSC(=O)Cl > 2941-64-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 124.5892 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CCN(CC)c1ccccc1 > 91-66-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 149.2328 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.1809 -1.0256 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 3.1659 1.0704 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 2 1 0 12 13 2 0 M END > OC1(O)C(=O)c2ccccc2C1=O > 485-47-2 > VITIC > 0 > NINHYDRIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 178.14154 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 O 0 0 4.1649 -2.1026 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > CCCCN(N=O)C(=O)N > 869-01-2 > EPA1 > 1 > NITROSOBU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 145.15974 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CN1CCC(=CC1)c2ccccc2 > 28289-54-5 > EPA1 > 0 > MPTP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 173.2542 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 4.6772 1.0770 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 4.6976 -1.0012 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.9153 0.7255 0.0000 C 0 0 -6.2216 1.4644 0.0000 C 0 0 -7.2559 0.8558 0.0000 Cl 0 0 -3.6376 2.9873 0.0000 C 0 0 -4.9448 3.7247 0.0000 C 0 0 -4.9575 4.9246 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 4 2 0 8 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 1 0 18 19 1 0 M END > ON(=O)c1oc2cc(ccc2c1)N(CCCl)CCCl > 109143-17-1 > CCRIS > 1 > . > CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUT AT. RES.280(1):9-15, 1992 > 0 > 1 > 0 > 0 > 305.15715 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 7.8024 -2.6887 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0939 0.7637 0.0000 C 0 0 10.3903 1.5181 0.0000 C 0 0 11.6919 0.7726 0.0000 C 0 0 12.7291 1.3762 0.0000 C 0 0 11.6971 -0.7274 0.0000 C 0 0 10.4007 -1.4818 0.0000 C 0 0 10.4049 -2.6818 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 M END > CN(C=NC=Nc1ccc(C)cc1C)c2ccc(C)cc2C > 33089-61-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 293.40601 > CV4 $$$$ SciTegic02060916132D 41 45 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2722 -3.5199 0.0000 O 0 0 4.5730 -4.2685 0.0000 C 0 0 4.5783 -5.7685 0.0000 C 0 0 5.8799 -6.5140 0.0000 C 0 0 7.1763 -5.7595 0.0000 C 0 0 8.2176 -6.3559 0.0000 O 0 0 7.1711 -4.2595 0.0000 C 0 0 8.2083 -3.6559 0.0000 C 0 0 5.8695 -3.5140 0.0000 O 0 0 5.8820 -8.0148 0.0000 N 0 0 4.8440 -8.6169 0.0000 C 0 0 6.9222 -8.6130 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 8 1 0 10 16 1 0 16 17 1 0 16 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 25 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 22 2 0 34 35 1 0 35 36 2 0 36 19 1 0 36 37 1 0 37 3 1 0 37 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 M END > CCC1(O)CC(OC2CC(C(O)C(C)O2)N(C)C)c3c(O)c4C(=O)c5c(O)cccc5C(=O)c4cc3C1C(=O)OC > 60504-57-6 > CCRIS > 1 > . > THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURI UM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986 > 0 > 1 > 0 > 1 > 569.5996 > CV4 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 N 0 0 -2.6109 -7.4996 0.0000 N 0 0 -3.9117 -8.2482 0.0000 C 0 0 -5.2082 -7.4937 0.0000 C 0 0 -6.5099 -8.2392 0.0000 C 0 0 -6.5150 -9.7392 0.0000 C 0 0 -5.2186 -10.4937 0.0000 C 0 0 -3.9170 -9.7482 0.0000 C 0 0 -2.6214 -10.5058 0.0000 O 0 0 -2.6273 -11.7058 0.0000 C 0 0 -7.8158 -10.4878 0.0000 N 0 0 -7.8183 -11.6878 0.0000 O 0 0 -8.8540 -9.8860 0.0000 O 0 0 -0.0101 -6.0056 0.0000 C 0 0 -0.0139 -7.2056 0.0000 O 0 0 1.0312 -5.4092 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 12 26 1 0 26 27 2 0 26 28 1 0 M END > COc1ccccc1NC(=O)C(N=Nc2ccc(cc2OC)N(=O)O)C(=O)C > 6358-31-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 388.37459 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 5.1950 1.5032 0.0000 N 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 2 1 0 15 16 1 0 10 17 1 0 17 18 2 0 17 19 1 0 M END > OC1C=Cc2cc3ccc(cc3cc2C1O)N(=O)O > 109897-78-1 > CCRIS > 1 > . > FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986 > 0 > 1 > 0 > 0 > 259.25732 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 C 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 M END > CC(=O)CN(COC(=O)C)N=O > 89837-94-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 174.1546 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -5.2024 2.6932 0.0000 O 0 0 -2.6024 2.6977 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 M END > COc1ccc(cc1)C(=CC(=O)O)Br > 21739-91-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 257.08065 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 M END > CC(CCl)OC(C)CCl > 108-60-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 171.06488 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 0.0414 9.4425 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 5 20 1 0 20 21 2 0 21 2 1 0 M END > Cc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1 > 98809-36-0 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 298.35956 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > COC(=O)c1ccc(C)cc1 > 99-75-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.1745 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 M END > CC(=O)OCc1occc1 > 623-17-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 140.13662 > TRAIN $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 4.9397 -5.8525 0.0000 C 0 0 3.9005 -5.2525 0.0000 C 0 0 2.8614 -5.8528 0.0000 C 0 0 3.9006 -6.4525 0.0000 C 0 0 3.8995 -3.7516 0.0000 O 0 0 2.5997 -3.0012 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 3.6378 -0.9001 0.0000 C 0 0 3.6383 -2.0999 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 -3.8990 -0.7508 0.0000 O 0 0 -5.1988 -1.5013 0.0000 O 0 0 -6.4990 -0.7517 0.0000 C 0 0 -7.5382 -1.3517 0.0000 C 0 0 -6.4994 0.4483 0.0000 C 0 0 -7.5383 -0.1518 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 M END > CC(C)(C)OOC(C)(C)c1cccc(c1)C(C)(C)OOC(C)(C)C > 25155-25-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 338.48155 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6390 -3.6012 0.0000 C 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6378 -0.9001 0.0000 O 0 0 3.6383 -2.0999 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CNS(=O)(=O)c1ccc(N)cc1 > 1709-52-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 186.23149 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -3.7316 2.3699 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 9 1 0 18 19 1 0 19 20 2 0 20 2 1 0 20 6 1 0 M END > Cc1cccc2c(C)c3ccc4ccccc4c3nc12 > 32740-01-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 257.3291 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 M END > CCc1ccccc1N > 578-54-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 121.17964 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 1.6852 -0.3846 0.0000 O 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1.5000 -2.8577 0.0000 C 0 0 3.0000 -2.8577 0.0000 C 0 0 3.7500 -4.1567 0.0000 C 0 0 3.0000 -5.4557 0.0000 C 0 0 1.5000 -5.4557 0.0000 C 0 0 0.7500 -4.1567 0.0000 C 0 0 -0.7500 -4.1567 0.0000 C 0 0 -1.5000 -5.4558 0.0000 C 0 0 -3.0000 -5.4558 0.0000 C 0 0 -3.7500 -6.7548 0.0000 C 0 0 -5.2500 -6.7548 0.0000 C 0 0 -6.0000 -5.4558 0.0000 C 0 0 -5.2500 -4.1567 0.0000 C 0 0 -3.7500 -4.1567 0.0000 C 0 0 -3.0000 -2.8577 0.0000 C 0 0 -1.5000 -2.8577 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 23 6 1 0 23 14 1 0 M END > O1C=CC=Cc2c1c3ccccc3c4cc5ccccc5cc24 > 132172-56-6 > CCRIS > 1 > . > KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990 > 0 > 1 > 0 > 0 > 294.34596 > CV4 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 18 2 3 18 1 1 0 15 19 1 0 19 5 1 0 19 20 2 0 20 8 1 0 20 12 1 0 M END > C1Cc2cc3ccc4cccc5ccc(c2C=C1)c3c45 > 17573-23-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 254.32516 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > ON(=O)c1ccc(cc1)N=Nc2ccccc2 > 2491-52-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 229.23464 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 2 10 1 0 M END > CC(=CCCC(=C)C=C)C > 123-35-3 > VITIC > 0 > MYRCENEB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.23404 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1cc(C)cc(c1)N(=O)O > 99-12-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 153.17844 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 18 19 1 0 M END > Oc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O > 81-54-9 > EPA1 > 1 > PURPURIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 256.21032 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 7 1 0 M END > CCCOC(=O)c1cc(O)c(O)c(O)c1 > 121-79-9 > VITIC > 0 > GALLATEPR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 212.19927 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -5.2030 4.9560 0.0000 Cl 0 0 -5.2049 3.7560 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -5.2118 0.7566 0.0000 C 0 0 -6.5090 1.5113 0.0000 C 0 0 -7.5506 0.9154 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 M END > ClCCN(CCCl)c1ccc2ccccc2c1 > 494-03-1 > EPA1 > 1 > CHLORNAPH > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 268.1816 > TRAIN $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 1.0523 -3.5881 0.0000 C 0 0 0.0106 -2.9924 0.0000 C 0 0 -1.2854 -3.7477 0.0000 C 0 0 -2.5875 -3.0031 0.0000 C 0 0 -2.5937 -1.5031 0.0000 C 0 0 -1.2977 -0.7477 0.0000 C 0 0 0.0044 -1.4924 0.0000 C 0 0 -3.8950 -0.7554 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2385 0.8914 0.0000 O 0 0 -3.9026 2.2040 0.0000 O 0 0 -3.9055 3.7040 0.0000 C 0 0 -5.2060 4.4515 0.0000 C 0 0 -5.2082 5.6515 0.0000 O 0 0 -6.5036 3.6990 0.0000 C 0 0 -7.5439 4.2970 0.0000 O 0 0 -6.5007 2.1990 0.0000 C 0 0 -7.5314 1.5844 0.0000 O 0 0 -5.1945 -1.5062 0.0000 N 0 0 -6.2343 -0.9072 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 10 1 0 18 19 1 0 8 20 1 0 20 21 2 0 M END > Cc1ccc(cc1)N(CC2(O)OCC(O)C(O)C2O)N=O > 111858-68-5 > CCRIS > 1 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 0 > 0 > 1 > 298.29182 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3440 -4.3479 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9374 0.1440 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 2 0 5 11 1 0 11 12 2 3 12 13 2 0 M END > Cc1ccc(cc1N=C=O)N=C=O > 584-84-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 174.15614 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 3 0 M END > ClC(=C)C#N > 920-37-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 87.50768 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9984 -2.5577 0.0000 C 0 0 -4.9998 -1.3577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 N 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 7 2 0 13 14 1 0 14 15 1 0 15 6 1 0 15 16 2 0 16 3 1 0 M END > COc1ccc2c3CCN=C(C)c3[nH]c2c1 > 6027-98-1 > EPA1 > 0 > HARMALINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 214.26305 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -6.4914 -5.2571 0.0000 C 0 0 -7.5307 -5.8571 0.0000 N 0 0 -6.4915 -3.7571 0.0000 C 0 0 -5.1925 -3.0071 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 7 17 2 0 17 3 1 0 M END > COc1cccc(C=Cc2ccc(N)cc2)c1 > 154028-32-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 225.2857 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 4.9431 2.8494 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 2 0 M END > CCN(CCO)N=O > 13147-25-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 118.13439 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 6 1 0 M END > Cn1c(N)nc2cc(Cl)ccc12 > 103748-25-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 181.62222 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1c(cccc1N(=O)O)C(=O)O > 1975-50-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 183.16136 > CV4 $$$$ SciTegic02060916132D 27 26 0 0 0 0 999 V2000 16.8999 1.9500 0.0000 N 0 0 16.8999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 10.3968 -1.5008 0.0000 C 0 0 11.4350 -2.1026 0.0000 O 0 0 9.0960 -2.2494 0.0000 N 0 0 9.0929 -3.7502 0.0000 C 0 0 7.7921 -4.4988 0.0000 C 0 0 7.7896 -5.6988 0.0000 O 0 0 6.7539 -3.8970 0.0000 O 0 0 18.1999 0.0000 0.0000 C 0 0 19.2393 0.5997 0.0000 O 0 0 18.1999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 8 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 2 25 1 0 25 26 2 0 25 27 1 0 M END > NC(CCC(=O)NC(CSC(=O)NCCCCl)C(=O)NCC(=O)O)C(=O)O > 118995-83-8 > CCRIS > 1 > . > STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GL UTATHIONE, MUTAT. RES.206(4): 459-465, 1988 > 0 > 0 > 0 > 1 > 426.87302 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 3.6393 -2.9446 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 12 1 0 M END > Nc1nc(O)nc2c1ncn2C3CC(O)C(CO)O3 > 106449-56-3 > CCRIS > 0 > . > ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998 > 0 > 0 > 0 > 0 > 267.24132 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Oc1ncnc2ccccc12 > 491-36-1 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y95 > 0 > 0 > 0 > 0 > 146.14604 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 Cl 0 0 1.5649 -2.1026 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 4 8 1 0 8 9 2 0 M END > ClC(Cl)C(=C(Cl)Cl)C=O > 14129-84-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 207.87008 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -5.9662 3.1317 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -4.9364 4.9369 0.0000 O 0 0 -3.6267 2.9927 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 14 6 1 0 M END > CC(=O)OCc1ccc2OCOc2c1 > 326-61-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 194.184 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 Cl 0 0 2.8649 2.8526 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 4 12 1 0 M END > OC(=O)C(=C(C(Cl)Cl)C(=O)O)Cl > 126572-79-0 > CCRIS > 1 > . > CHRISTMAN,RF, KRONBERG,K, SINGH,R, BALL,LM AND JOHNSON,JD,IDENTIFICATION OF MUTAGENIC BY-PRODUCTS FROM AQUATIC HUMIC CHLORINATION, WATERRESOURCES RESEARCH INSTITUTE, RALEIGH, N.C., REPORT NO. 259, NTI S PB92-183755,1991 > 0 > 0 > 0 > 1 > 233.43392 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 7 1 0 19 20 2 0 20 3 1 0 M END > OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1 > 481-72-1 > EPA1 > 1 > ALOEEMODI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 270.2369 > CV5 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 M END > Nc1ccc2sncc2c1 > 53473-85-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 150.20093 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -7.5214 -3.7341 0.0000 N 0 0 -8.5584 -3.1303 0.0000 O 0 0 -7.5262 -4.9341 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > Nc1nc(nc2[nH]cnc12)c3ccc(cc3)N(=O)O > 109875-50-5 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 258.23609 > CV1 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 M END > Sc1nc2ccccc2s1 > 149-30-4 > VITIC > 0 > MERCAPBEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 167.2513 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 4.1611 3.6014 0.0000 Br 0 0 5.2000 3.0007 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 5.2000 0.3000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 3 0 3 9 1 0 9 10 3 0 M END > BrCC(Br)(CCC#N)C#N > 35691-65-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 265.93324 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 O 0 0 -9.0951 4.9462 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 12 1 0 M END > COc1ccc(cc1)N=N(O)c2ccc(OC)cc2 > 1562-94-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 260.28844 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 11 15 1 0 15 16 2 0 15 17 1 0 M END > COP(=S)(OC)Oc1ccc(c(C)c1)N(=O)O > 122-14-5 > CCRIS > 1 > FENITROTH > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 0 > 0 > 0 > 279.24992 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > CCOc1ccc(cc1)N(=O)O > 100-29-8 > VITIC > 1 > NITROPHEP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 169.17784 > CV4 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 11.4284 -5.4073 0.0000 N 0 0 10.3894 -6.0076 0.0000 C 0 0 9.0889 -5.2584 0.0000 C 0 0 7.7894 -6.0092 0.0000 C 0 0 6.4889 -5.2601 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 5.1932 -1.8062 0.0000 O 0 0 6.2321 -3.6062 0.0000 O 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 6.4855 -8.2648 0.0000 N 0 0 7.8369 -7.6438 0.0000 C 0 0 8.8406 -8.7585 0.0000 C 0 0 8.0906 -10.0575 0.0000 C 0 0 6.6233 -9.7456 0.0000 C 0 0 5.5044 -10.7419 0.0000 C 0 0 5.7465 -11.9172 0.0000 O 0 0 4.3653 -10.3643 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 8 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > NCCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N2CCCC2C(=O)O > 76547-98-3 > EPA1 > 0 > LISINOPRI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 405.48793 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 M END > Nc1cc(Cl)c(cc1Cl)c2cc(Cl)c(N)cc2Cl > 15721-02-5 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 322.01732 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 Cl 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 5.1959 -3.0115 0.0000 N 0 0 6.2333 -3.6148 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 M END > ClCCN(N=O)C(=O)NC1CCCCC1 > 13010-47-4 > EPA1 > 1 > LOMUSTINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 233.69524 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.4568 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccccc2C > 3731-39-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 239.31558 > CV5 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -0.1363 3.9856 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 -2.8193 -4.7195 0.0000 N 0 0 -3.8643 -5.3094 0.0000 O 0 0 -1.7861 -5.3299 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 11 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2ccc3c(c4ccccc4c5ccc1c2c35)N(=O)O > 128714-75-0 > CCRIS > 1 > . > FUKUHARA,K, HAKURA,A, SERA,N, TOKIWA,H AND MIYATA,N, 1- AND 3-NITRO-6-AZABENZO[A]PYRENES AND THEIR N-OXIDES: HIGHLY MUTAGENIC NITRATED AZAARENES,CHEM. RES. TOXICOL. 5(2):149-153, 1992 > 0 > 1 > 0 > 0 > 346.33615 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 12 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2Oc3ccc(cc3Oc2c1)N(=O)O > 71400-34-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 278.2176 > CV1 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.0114 1.7529 0.0000 C 0 0 -6.5579 1.8236 0.0000 C 0 0 -7.3081 3.1225 0.0000 C 0 0 -6.5583 4.4217 0.0000 C 0 0 -5.0116 4.4923 0.0000 C 0 0 -4.1299 5.7059 0.0000 C 0 0 -2.6381 5.5491 0.0000 C 0 0 -2.0280 4.1788 0.0000 C 0 0 -2.9095 2.9665 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -4.4013 3.1233 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 6 1 0 20 10 2 0 19 21 2 0 21 11 1 0 21 15 1 0 7 22 1 0 22 2 1 0 22 23 1 0 M END > OC1C2OC2c3c(ccc4c5cccc6cccc(c34)c56)C1O > 151378-34-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 302.32335 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.5630 3.6021 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 M END > Nc1ccc(c(Cl)c1)c2ccc(N)cc2Cl > 84-68-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 253.1272 > CV2 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 0.9974 1.4989 0.0000 C 0 0 1.1042 0.3036 0.0000 C 0 0 2.2911 0.9937 0.0000 C 0 0 3.4781 0.3036 0.0000 C 0 0 3.4781 -1.0765 0.0000 C 0 0 2.2911 -1.6838 0.0000 C 0 0 1.7794 -2.7692 0.0000 C 0 0 1.1042 -1.0765 0.0000 C 0 0 0.0000 -1.7666 0.0000 C 0 0 -1.2698 -1.0765 0.0000 C 0 0 -1.2698 0.3036 0.0000 C 0 0 -2.7880 -0.4969 0.0000 C 0 0 -4.1130 1.5458 0.0000 C 0 0 -5.2255 1.9956 0.0000 C 0 0 -2.5672 2.4015 0.0000 C 0 0 -3.6223 2.9731 0.0000 O 0 0 -1.2698 3.0916 0.0000 C 0 0 0.0000 2.4015 0.0000 C 0 0 0.0000 0.9937 0.0000 C 0 0 -2.5672 0.9937 0.0000 C 0 0 3.8707 -1.7523 0.0000 C 0 0 4.4595 -0.7066 0.0000 O 0 0 4.4823 -2.7848 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 11 1 0 15 20 1 0 20 11 1 0 6 21 1 0 21 22 2 0 21 23 1 0 M END > CC12CCCC(C)(C1CCC34CC(=C)C(O)(CCC23)C4)C(=O)O > 471-80-7 > CCRIS > 1 > . > PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) A ND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986 > 0 > 0 > 0 > 0 > 318.4504 > CV1 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 1.8365 -3.7777 0.0000 O 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.1955 0.2934 0.0000 O 0 0 2.5987 -1.5004 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7890 -1.5185 0.0000 N 0 0 -9.1436 -0.9043 0.0000 C 0 0 -9.3920 0.2697 0.0000 O 0 0 -10.1416 -2.0240 0.0000 C 0 0 -9.3851 -3.3193 0.0000 C 0 0 -7.9195 -3.0000 0.0000 C 0 0 -7.0189 -3.7931 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 3 23 24 1 0 24 19 1 0 24 25 2 0 11 26 1 0 26 27 2 0 27 8 1 0 M END > O=C1C=CC(=O)N1c2ccc(Cc3ccc(cc3)N4C(=O)C=CC4=O)cc2 > 13676-54-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 358.34685 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.1969 -1.5008 0.0000 C 0 0 4.1568 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > CCCCC(CC)C(=O)O > NOCAS_M549 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 144.21143 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 -2.5647 7.1603 0.0000 C 0 0 -2.5669 5.9603 0.0000 C 0 0 -1.2693 5.2079 0.0000 C 0 0 -1.2720 3.7079 0.0000 C 0 0 -2.5725 2.9603 0.0000 C 0 0 -2.5721 1.4595 0.0000 O 0 0 -1.2727 0.7085 0.0000 P 0 0 -0.2334 1.3084 0.0000 O 0 0 -1.2724 -0.7923 0.0000 O 0 0 0.0270 -1.5433 0.0000 C 0 0 1.3250 -0.7912 0.0000 C 0 0 2.6252 -1.5391 0.0000 C 0 0 2.6276 -3.0391 0.0000 C 0 0 3.6678 -3.6374 0.0000 C 0 0 1.3298 -3.7912 0.0000 C 0 0 0.0295 -3.0433 0.0000 C 0 0 -1.0087 -3.6450 0.0000 C 0 0 -1.2704 2.2385 0.0000 O 0 0 0.0301 2.9877 0.0000 C 0 0 0.0285 4.4878 0.0000 C 0 0 1.3267 5.2392 0.0000 C 0 0 2.6266 4.4906 0.0000 C 0 0 3.6651 5.0918 0.0000 C 0 0 2.6282 2.9906 0.0000 C 0 0 1.3300 2.2392 0.0000 C 0 0 1.3314 1.0392 0.0000 C 0 0 -3.8701 3.7127 0.0000 C 0 0 -4.9104 3.1146 0.0000 C 0 0 -3.8673 5.2127 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 7 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 5 27 1 0 27 28 1 0 27 29 2 0 29 2 1 0 M END > Cc1ccc(OP(=O)(Oc2ccc(C)cc2C)Oc3ccc(C)cc3C)c(C)c1 > 25155-23-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 410.44254 > CV1 $$$$ SciTegic02060916132D 24 23 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 O 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 O 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 N 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 C 0 0 20.8027 1.5300 0.0000 C 0 0 21.8427 2.1286 0.0000 C 0 0 20.7998 -1.5007 0.0000 C 0 0 19.7610 -2.1014 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 18 21 1 0 21 22 1 0 18 23 1 0 23 24 1 0 M END > CCCCCCCCCCCCCOC(=O)CN(CC)(CC)CC > 69458-17-9 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 343.5875 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 2 0 12 5 1 0 M END > COC(=O)c1ccc(C=O)cc1 > 1571-08-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 164.15802 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 6.0149 -2.4974 0.0000 C 0 0 4.8152 -2.5250 0.0000 C 0 0 4.2396 -3.5779 0.0000 O 0 0 4.0387 -1.2480 0.0000 C 0 0 4.4028 0.2427 0.0000 C 0 0 5.1654 1.5080 0.0000 S 0 0 4.1948 2.6347 0.0000 C 0 0 2.8254 2.0454 0.0000 C 0 0 2.9467 0.5893 0.0000 N 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 1.5388 2.8139 0.0000 C 0 0 1.5558 4.0138 0.0000 O 0 0 0.4910 2.2290 0.0000 O 0 0 4.5319 4.0971 0.0000 C 0 0 3.6383 5.2797 0.0000 C 0 0 4.5122 6.4989 0.0000 C 0 0 5.9417 6.0445 0.0000 C 0 0 5.9513 4.5445 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 5 1 0 9 10 1 0 10 4 1 0 10 11 2 0 8 12 1 0 12 13 2 0 12 14 1 0 7 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 M END > CC(O)C1C2SC(=C(N2C1=O)C(=O)O)C3CCCO3 > 122547-49-3 > CCRIS > 0 > . > NAKANISHI,Y, OHNISHI,S AND OTAKA,T, MUTAGENICITY STUDY OF FROPENEMSODIUM (SY5555), OYO YAKURI 47(2):133-137, 1994 > 0 > 0 > 0 > 0 > 285.3162 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -1.4454 1.5717 0.0000 Cl 0 0 -2.0933 -0.4218 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 2 1 0 9 10 2 0 M END > ClC1=CC(=O)C(Cl)(Cl)C1=O > 88552-47-0 > CCRIS > 1 > . > SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995 > 0 > 0 > 0 > 1 > 199.41924 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -1.0817 -2.8755 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.1881 -2.8693 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8275 1.2000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 2.7780 -0.6196 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 4.3663 2.9323 0.0000 C 0 0 4.3727 4.1323 0.0000 O 0 0 3.0631 0.6928 0.0000 C 0 0 4.3482 -0.0817 0.0000 C 0 0 5.3989 0.4980 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 17 20 1 0 20 12 1 0 20 21 1 0 21 22 2 0 M END > CC1(C)CCCC2(C)C1CCC3(C)C2CC=C(C=O)C3C=O > 84807-61-4 > CCRIS > 0 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 302.451 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.8208 1.3475 0.0000 N 0 0 5.4075 2.3944 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 3 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 M END > Cn1c(N=N#N)nc2ccccc12 > 1516-73-0 > CCRIS > 1 > . > WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989 > 0 > 0 > 0 > 0 > 173.17468 > CV5 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 -2.3447 -3.1374 0.0000 C 0 0 -1.3074 -3.7406 0.0000 N 0 0 -1.3115 -4.9406 0.0000 C 0 0 -0.0048 -2.9950 0.0000 C 0 0 1.2926 -3.7495 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5030 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8934 -3.7569 0.0000 C 0 0 5.1961 -3.0132 0.0000 C 0 0 6.4915 -3.7695 0.0000 C 0 0 6.4843 -5.2694 0.0000 C 0 0 5.1817 -6.0132 0.0000 C 0 0 3.8862 -5.2570 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 6 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CN(C)CCN(Cc1ccc(O)cc1)c2ccccn2 > 57830-29-2 > CCRIS > 0 > . > HANSEN,EB, CERNIGLIA,CE, KORFMACHER,WA, MILLER,DW AND HEFLICH,RH,MICROBIAL TRANSFORMATION OF THE ANTIHISTAMINE PYRILAMINE MALEATE. FORMATION OFPOTENTIAL MAMMALIAN METABOLITES, DRUG METAB. DISPOS. 15(1 ):97:106,1987 > 0 > 0 > 0 > 0 > 271.35744 > CV5 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 3.8963 -2.6964 0.0000 O 0 0 5.1929 -0.7441 0.0000 N 0 0 6.4942 -1.4919 0.0000 C 0 0 7.7928 -0.7396 0.0000 C 0 0 9.0941 -1.4873 0.0000 C 0 0 10.3932 -0.7374 0.0000 C 0 0 11.6923 -1.4873 0.0000 C 0 0 11.6923 -2.9873 0.0000 C 0 0 10.3933 -3.7374 0.0000 C 0 0 9.0942 -2.9874 0.0000 C 0 0 6.4999 -2.9927 0.0000 C 0 0 7.5410 -3.5894 0.0000 O 0 0 5.4627 -3.5963 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 7 22 1 0 22 23 1 0 22 24 2 0 24 4 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 2 1 0 M END > CC1Cc2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1 > 4825-86-9 > CCRIS > 0 > . > WUERGLER,FE, FRIEDERICH,U AND SCHLATTER,J, LACK OF MUTAGENICITY OFOCHRATOXIN A AND B, CITRININ, PATULIN AND CNESTINE IN SALMONELLA TYPHIMURIUMTA102, MUTAT. RES. 261(3):209-216, 1991 > 0 > 0 > 0 > 0 > 369.36795 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.5586 -2.0995 0.0000 O 0 0 2.5986 -1.5008 0.0000 C 0 0 3.6368 -2.1025 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 2.5761 1.5169 0.0000 C 0 0 2.5770 2.7169 0.0000 O 0 0 1.7095 1.0178 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > OC(=O)CC(O)(CC(=O)O)C(=O)O > 77-92-9 > EPA1 > 0 > ALCITRATE;NH4CITRAT;BENZALKCI;BETAINECI;BICITRATE;CACITRATE;CANCNCITR;CHOLIDHCL;CITRABIAM;CITRATDNA;CITRAMGNA;CITRATE;DE-NOL;ERCITRATE;FE-CITRAT;FERROCHOL;CITRACAFE;FECITRATE;FECITFE59;GD-CITRAT;GACIT RATE;FEAMMCITR;ISOMETHCI;CITRATELI;LYCAMED;MGCITRATE;METHENCIT;PIPERAZCI;PUCITRATE;KMGCITRAT;DR0004090;SANUMGERM;CITRATEAG;NAK-CITRA;KCITRATE;TROMETACI;ZNCITRATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 192.12352 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -2.6408 0.8580 0.0000 C 0 0 -3.1909 2.2347 0.0000 C 0 0 -4.6863 2.1174 0.0000 S 0 0 -5.0368 0.6589 0.0000 C 0 0 -6.4199 0.0830 0.0000 N 0 0 -6.6140 -1.4052 0.0000 C 0 0 -7.7218 -1.8665 0.0000 O 0 0 -3.7580 -0.1251 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 4 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 12 16 2 0 16 9 1 0 M END > ON(=O)c1csc(c1)c2csc(NC=O)n2 > 58139-52-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 257.28947 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 1 0 12 14 1 0 8 15 1 0 M END > CCC(=O)C=CC1C(=CCCC1(C)C)C > 7779-30-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 206.32388 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > N(Nc1ccccc1)c2ccccc2 > 122-66-7 > VITIC > 1 > DR9900752 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 184.23708 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 O 0 0 -3.8912 -5.2578 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -6.4899 -5.2666 0.0000 N 0 0 -6.6352 -3.7864 0.0000 C 0 0 -8.1040 -3.4820 0.0000 C 0 0 -8.8474 -4.7848 0.0000 C 0 0 -7.8381 -5.8944 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 1 0 11 27 2 0 27 7 1 0 M END > CCCCCOc1cccc(NC(=O)OC2CCCCC2N3CCCC3)c1 > 104485-01-0 > CCRIS > 0 > . > SIEKEL,P, A GENOTOXICOLOGICAL STUDY OF THE NEW LOCAL ANESTHETICCARBAMATE DERIVATIVES CARBISOCAINE, HEPTACAINE AND PENTACAINE, J. APPL. TOXICOL.10(4):239-243, 1990 > 0 > 0 > 0 > 0 > 374.51695 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 M END > CCCN(CCC)CCC > 102-69-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 143.26974 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 Cl 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1.1470 -3.3397 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 3 1 0 8 9 2 0 2 10 1 0 M END > ClC(=C1CC(=O)NC1=O)Cl > 170660-62-5 > CCRIS > 1 > . > HADDON,WF, BINDER,RG, WONG,RY, HARDEN,LA, WILSON,RE, BENSON,M ANDSTEVENS KL, POTENT BACTERIAL MUTAGENS PRODUCED BY CHLORINATION OF SIMULATEDPOULTRY CHILLER WATER, J. AGRIC. FOOD CHEM. 44(1):256-263, 1 996 > 0 > 0 > 0 > 1 > 179.98882 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > CC(C)C(N)C(=O)O > 516-06-3 > CCRIS > 0 > . > WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997 > 0 > 0 > 0 > 0 > 117.14634 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 M END > CCCCCC(=O)OCC=C > 123-68-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 156.22214 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 F 0 0 -2.5984 -2.7004 0.0000 F 0 0 -3.6377 -2.1009 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > Nc1cccc(c1)C(F)(F)F > 98-16-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 161.12444 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 O 0 0 -2.3421 -3.1476 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 M END > COc1cc(ccc1NC(=O)C)N(=O)O > 93-27-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 212.20258 > CV2 $$$$ SciTegic02060916132D 36 40 0 0 0 0 999 V2000 -1.5083 -10.2888 0.0000 C 0 0 -1.8661 -9.1434 0.0000 C 0 0 -3.0371 -8.8810 0.0000 C 0 0 -0.8500 -8.0388 0.0000 C 0 0 -1.2977 -6.6063 0.0000 C 0 0 -0.2816 -5.5018 0.0000 C 0 0 -0.7292 -4.0692 0.0000 C 0 0 -1.9001 -3.8069 0.0000 C 0 0 0.2851 -2.9666 0.0000 C 0 0 1.7758 -3.1329 0.0000 C 0 0 2.3947 -1.7666 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -0.0001 7.2000 0.0000 Br 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.0392 2.4000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.9769 -2.1968 0.0000 C 0 0 3.5493 4.2136 0.0000 S 0 0 2.3760 4.4652 0.0000 O 0 0 4.3826 5.0771 0.0000 O 0 0 4.9759 3.7500 0.0000 C 0 0 4.9759 2.2500 0.0000 C 0 0 3.5493 1.7865 0.0000 S 0 0 2.3760 1.5349 0.0000 O 0 0 4.3826 0.9230 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 22 24 1 0 24 13 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 9 1 0 27 12 1 0 27 28 1 0 15 29 1 0 29 30 2 0 29 31 2 0 29 32 1 0 32 33 1 0 33 34 1 0 34 15 1 0 34 35 2 0 34 36 2 0 M END > CC(C)CCCC(C)C1CCC2C3CC4(C5CC(Br)CCC5(C)C3CCC12C)S(=O)(=O)CCS4(=O)=O > 133331-34-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 605.73096 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6390 -3.6012 0.0000 C 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6378 -0.9001 0.0000 O 0 0 3.6383 -2.0999 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 14 15 2 0 15 6 1 0 M END > CNS(=O)(=O)c1ccc(NC(=O)C)cc1 > 6884-87-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 228.26817 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2121 3.8625 0.0000 C 0 0 0.7463 5.2884 0.0000 C 0 0 1.6276 6.5001 0.0000 N 0 0 3.1202 6.3434 0.0000 N 0 0 4.3137 6.2182 0.0000 N 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.6387 6.4949 0.0000 C 0 0 -2.8318 6.3658 0.0000 O 0 0 -1.2149 3.8587 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 2 0 7 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 5 1 0 4 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 2 1 0 18 19 2 0 M END > CC1=CN(C2CC(N=N=N)C(CO)O2)C(=O)NC1=O > 30516-87-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 269.2572 > CV4 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 2.9973 3.9844 0.0000 O 0 0 3.6436 2.9734 0.0000 N 0 0 4.8424 3.0280 0.0000 O 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 3.8511 -2.1286 0.0000 N 0 0 5.0506 -2.0917 0.0000 O 0 0 3.2837 -3.1860 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 14 1 0 23 18 1 0 6 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1cc(c2c3CCCCc3c4cccc5ccc1c2c45)N(=O)O > 120812-50-2 > CCRIS > 1 > . > FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989 > 0 > 1 > 0 > 0 > 350.36792 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CN(N=O)c1ccncc1 > 16219-99-1 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 137.13928 > CV5 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 0.8781 -4.9609 0.0000 C 0 0 -0.1606 -4.3599 0.0000 O 0 0 -0.1600 -2.8600 0.0000 C 0 0 1.0000 -2.1600 0.0000 C 0 0 1.0000 -0.7700 0.0000 C 0 0 2.2300 0.0000 0.0000 C 0 0 2.2300 1.2600 0.0000 C 0 0 1.0000 1.9500 0.0000 C 0 0 1.0000 3.3400 0.0000 C 0 0 -0.1600 4.0000 0.0000 C 0 0 -1.3300 3.2800 0.0000 C 0 0 -2.6667 4.0099 0.0000 O 0 0 -2.6960 5.2095 0.0000 C 0 0 -1.3300 1.9200 0.0000 C 0 0 -2.3826 1.3438 0.0000 O 0 0 -0.1600 1.2400 0.0000 C 0 0 -0.1600 -0.1000 0.0000 C 0 0 -0.2000 -1.7500 0.0000 C 0 0 3.2800 -1.7500 0.0000 C 0 0 3.5000 -0.6500 0.0000 N 0 0 4.6622 -0.3514 0.0000 C 0 0 -1.3300 -0.8200 0.0000 C 0 0 -1.3300 -2.1600 0.0000 C 0 0 -2.4305 -2.6385 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 2 0 16 8 1 0 16 17 1 0 17 5 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 6 1 0 20 21 1 0 17 22 1 0 22 23 1 0 23 3 1 0 23 24 2 0 M END > COC1=CC2C3Cc4ccc(OC)c(O)c4C2(CCN3C)CC1=O > 115-53-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 329.39021 > CV4 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.7608 -0.6002 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 9.0999 0.7500 0.0000 S 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 M END > CNC(=O)ON=CC(C)(C)SC > 116-06-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 190.26326 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 5 2 0 13 8 1 0 M END > CC(=O)Nc1snc2ccccc12 > 34250-70-9 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 192.23762 > CV1 $$$$ SciTegic02060916132D 36 42 0 0 0 0 999 V2000 5.5995 -1.1108 0.0000 C 0 0 4.3997 -1.1322 0.0000 C 0 0 3.6718 -2.4447 0.0000 C 0 0 4.4437 -3.7318 0.0000 N 0 0 5.9443 -3.7034 0.0000 C 0 0 6.6707 -2.3901 0.0000 C 0 0 7.8705 -2.3673 0.0000 C 0 0 3.7158 -5.0439 0.0000 C 0 0 2.2096 -5.0631 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1.4921 -6.3339 0.0000 C 0 0 -0.0185 -6.3460 0.0000 C 0 0 -0.7631 -7.6422 0.0000 C 0 0 0.0146 -8.9827 0.0000 C 0 0 1.4820 -8.9324 0.0000 C 0 0 2.2698 -7.6744 0.0000 C 0 0 3.7214 -7.6332 0.0000 C 0 0 4.4717 -8.9264 0.0000 C 0 0 5.9757 -8.9392 0.0000 C 0 0 6.7269 -7.6181 0.0000 C 0 0 5.9766 -6.3249 0.0000 C 0 0 4.4935 -6.3844 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 4 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 9 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 8 1 0 36 31 1 0 M END > C=CCN(CC=C)C1C(N2C3C2c4ccccc4c5ccccc35)c6ccccc6c7ccccc17 > 106686-68-4 > CCRIS > 0 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 466.6154 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 0.0031 2.7742 0.0000 N 0 0 1.0432 3.3727 0.0000 O 0 0 -1.0351 3.3760 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 4 2 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M END > CC(=O)c1oc(c(Cl)c1Cl)N(=O)O > 122587-20-6 > CCRIS > 1 > . > HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995 > 0 > 0 > 0 > 0 > 226.0142 > CV2 $$$$ SciTegic02060916132D 97103 0 0 0 0 999 V2000 14.0497 -8.0822 0.0000 C 0 0 13.0104 -7.4822 0.0000 C 0 0 11.9714 -8.0825 0.0000 O 0 0 13.0109 -5.9813 0.0000 C 0 0 11.7096 -5.2336 0.0000 N 0 0 10.4110 -5.9858 0.0000 C 0 0 10.4130 -7.1858 0.0000 O 0 0 9.1097 -5.2381 0.0000 C 0 0 9.1076 -4.0381 0.0000 C 0 0 7.8110 -5.9903 0.0000 C 0 0 7.8131 -7.1903 0.0000 O 0 0 6.5097 -5.2426 0.0000 C 0 0 6.5076 -4.0426 0.0000 C 0 0 5.2110 -5.9949 0.0000 N 0 0 3.9097 -5.2471 0.0000 C 0 0 3.9076 -4.0471 0.0000 O 0 0 2.6110 -5.9994 0.0000 C 0 0 1.3097 -5.2516 0.0000 N 0 0 1.3057 -3.7508 0.0000 C 0 0 2.3435 -3.1484 0.0000 O 0 0 0.0044 -3.0031 0.0000 C 0 0 -1.2916 -3.7584 0.0000 N 0 0 -2.5937 -3.0138 0.0000 C 0 0 -2.5998 -1.5138 0.0000 N 0 0 -1.3039 -0.7584 0.0000 C 0 0 -1.3088 0.4416 0.0000 N 0 0 -0.0018 -1.5031 0.0000 C 0 0 1.0350 -0.8988 0.0000 C 0 0 -3.8919 -3.7668 0.0000 C 0 0 -3.8914 -5.2677 0.0000 C 0 0 -5.1905 -6.0193 0.0000 C 0 0 -5.1901 -7.2193 0.0000 O 0 0 -6.2301 -5.4200 0.0000 N 0 0 -5.1936 -3.0199 0.0000 N 0 0 -6.4919 -3.7730 0.0000 C 0 0 -7.7936 -3.0261 0.0000 C 0 0 -7.7965 -1.8261 0.0000 N 0 0 -9.0918 -3.7791 0.0000 C 0 0 -10.1327 -3.1819 0.0000 O 0 0 -9.0890 -4.9791 0.0000 N 0 0 2.6136 -7.5001 0.0000 C 0 0 1.3139 -8.2507 0.0000 O 0 0 1.3133 -9.7516 0.0000 C 0 0 2.6135 -10.4996 0.0000 O 0 0 2.6159 -11.9996 0.0000 C 0 0 3.9183 -12.7454 0.0000 C 0 0 4.9558 -12.1423 0.0000 O 0 0 1.3180 -12.7517 0.0000 C 0 0 1.3198 -13.9517 0.0000 O 0 0 0.0178 -12.0037 0.0000 C 0 0 -1.0205 -12.6053 0.0000 O 0 0 0.0155 -10.5037 0.0000 C 0 0 -1.2840 -9.7527 0.0000 O 0 0 -2.5845 -10.5016 0.0000 C 0 0 -2.5832 -12.0017 0.0000 O 0 0 -3.8815 -12.7529 0.0000 C 0 0 -3.8771 -14.2537 0.0000 C 0 0 -2.8364 -14.8513 0.0000 O 0 0 -5.1813 -12.0041 0.0000 C 0 0 -6.2200 -12.6051 0.0000 O 0 0 -5.1827 -10.5041 0.0000 C 0 0 -6.4816 -9.7523 0.0000 O 0 0 -6.4809 -8.2514 0.0000 C 0 0 -7.5194 -7.6503 0.0000 O 0 0 -5.4411 -7.6523 0.0000 N 0 0 -3.8843 -9.7529 0.0000 C 0 0 -3.8855 -8.5529 0.0000 O 0 0 3.9139 -8.2498 0.0000 C 0 0 4.0563 -9.7302 0.0000 C 0 0 5.5244 -10.0376 0.0000 N 0 0 6.2705 -8.7363 0.0000 C 0 0 5.2634 -7.6246 0.0000 N 0 0 14.3096 -5.2291 0.0000 C 0 0 14.3075 -4.0291 0.0000 O 0 0 15.6109 -5.9768 0.0000 N 0 0 16.9096 -5.2245 0.0000 C 0 0 18.2109 -5.9723 0.0000 C 0 0 19.5096 -5.2200 0.0000 C 0 0 20.8631 -5.8363 0.0000 N 0 0 21.8629 -4.7182 0.0000 C 0 0 21.1084 -3.4217 0.0000 C 0 0 19.6423 -3.7387 0.0000 S 0 0 23.3560 -4.8698 0.0000 C 0 0 24.1845 -6.0992 0.0000 N 0 0 25.6213 -5.6685 0.0000 C 0 0 25.6557 -4.1689 0.0000 C 0 0 24.2402 -3.6728 0.0000 S 0 0 26.8148 -6.5743 0.0000 C 0 0 26.6641 -7.7648 0.0000 O 0 0 28.1987 -5.9935 0.0000 N 0 0 29.3942 -6.9008 0.0000 C 0 0 30.7781 -6.3199 0.0000 C 0 0 31.9736 -7.2273 0.0000 C 0 0 33.3930 -6.7833 0.0000 C 0 0 34.2467 -8.0167 0.0000 N 0 0 33.3374 -9.2097 0.0000 C 0 0 31.9218 -8.7136 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 29 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 54 1 0 66 67 1 0 41 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 71 72 2 0 72 68 1 0 4 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 78 1 0 80 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 87 83 1 0 85 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 2 0 94 95 1 0 95 96 1 0 96 97 2 0 97 93 1 0 M END > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CC(=O)N)NCC(N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCc7c[nH]cn7 > 62960-69-4 > CCRIS > 1 > . > UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987 > 0 > -1 > 0 > 0 > 1406.46046 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.4070 -7.8892 0.0000 O 0 0 6.1107 -6.9172 0.0000 N 0 0 7.3043 -7.0409 0.0000 O 0 0 5.4984 -5.5497 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccc(F)cc2 > 146795-35-9 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 268.26416 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 M END > OC(=O)C(=C(CCl)C(=O)O)Cl > 215226-74-7 > CCRIS > 0 > . > FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998 > 0 > 1 > 0 > 1 > 198.98886 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 5 2 0 13 8 1 0 M END > CCCNc1snc2ccccc12 > 708-42-9 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 192.28068 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6202 1.4892 0.0000 C 0 0 -4.6635 2.0821 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 8 12 1 0 12 13 3 0 M END > Cn1c(N)nc2cc(ccc12)C#N > 141691-41-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 172.18661 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.6369 -6.4681 0.0000 C 0 0 3.1369 -6.4628 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 M END > O=C(NCc1ccccc1)C2CO2 > 105427-02-9 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 177.19984 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > Cn1cncc1N(=O)O > 3034-42-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 129.11728 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 O 0 0 1.2990 -0.7500 0.0000 S 0 0 1.2709 -1.9497 0.0000 O 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 M END > O=S1(=O)OCCCO1 > 1073-05-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 138.14233 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > OC(=O)Cc1ccc(Cl)cc1 > 1878-66-6 > EPA1 > 0 > DR9504575 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 170.59298 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > CN(C)c1cccc(O)c1 > 99-07-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 137.17904 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Nc1c2ccccc2cc3ccccc13 > 779-03-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 193.24384 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > ON(=O)c1ccc(cc1)S(=O)(=O)Cl > 98-74-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 223.63414 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 M END > CCc1cccc(CC)c1N > 579-66-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 149.2328 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 N 0 0 -3.9072 -2.7019 0.0000 O 0 0 -4.9494 -0.9039 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cc2ccccc2cc1N(=O)O > 1204-72-4 > CCRIS > 0 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 0 > 0 > 0 > 189.21054 > CV2 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -2.5765 7.5048 0.0000 N 0 0 -1.5343 8.0997 0.0000 O 0 0 -3.6126 8.1102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 O 0 0 -1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3064 -4.9494 0.0000 O 0 0 2.3421 -3.1476 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 1 0 24 5 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > CC(=O)OC1COC(Nc2ccc(cc2)N(=O)O)C(OC(=O)C)C1OC(=O)C > 109527-10-8 > CCRIS > 1 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 1 > 0 > 0 > 398.36457 > CV4 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -1.2202 -3.2068 0.0000 C 0 0 -2.1900 -2.5000 0.0000 C 0 0 -3.5262 -3.2885 0.0000 C 0 0 -4.3664 -2.7462 0.0000 O 0 0 -3.5200 -1.7500 0.0000 C 0 0 -4.3902 -2.2427 0.0000 O 0 0 -3.5200 -0.2200 0.0000 C 0 0 -2.1900 0.5600 0.0000 C 0 0 -0.8700 -0.2200 0.0000 C 0 0 -0.8450 0.9797 0.0000 C 0 0 -0.8700 -1.7500 0.0000 C 0 0 0.4500 -2.5000 0.0000 C 0 0 1.7600 -1.7500 0.0000 C 0 0 1.7600 -0.2200 0.0000 C 0 0 2.8200 0.6400 0.0000 C 0 0 2.8200 1.8700 0.0000 C 0 0 0.8600 1.8700 0.0000 C 0 0 0.4500 0.5600 0.0000 C 0 0 -0.5300 2.0000 0.0000 C 0 0 0.3900 2.9800 0.0000 C 0 0 2.8200 2.9800 0.0000 C 0 0 3.9922 2.7233 0.0000 O 0 0 2.4237 4.4540 0.0000 C 0 0 1.2584 4.7401 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 2 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 9 1 0 18 14 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 21 22 1 0 21 23 1 0 23 24 1 0 M END > CC1(CO)C(O)CCC2(C)C1CCC3CC4CC23CCC4(O)CO > 38966-21-1 > CCRIS > 0 > . > SUTER,W AND ROMAGNA,F, DNA REPAIR INDUCED BY VARIOUS MUTAGENS IN RATHEPATOCYTE PRIMARY CULTURES MEASURED IN THE PRESENCE OF HYDROXYUREA, GUANAZOLEOR APHIDICOLIN, MUTAT. RES. 231(2):251-64, 1990 > 0 > 0 > 0 > 0 > 338.48156 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CCC(=O)NCc1ccccc1 > 10264-12-7 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONE LLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992 > 0 > 0 > 0 > 0 > 163.21632 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(Cl)CCl > NOCAS_M87 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 112.98574 > TRAIN $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 1.0503 -1.7946 0.0000 O 0 0 0.5056 -0.7254 0.0000 C 0 0 1.1594 0.2808 0.0000 O 0 0 -0.9697 -0.6586 0.0000 C 0 0 -1.6649 0.5123 0.0000 C 0 0 -0.3724 1.2693 0.0000 C 0 0 0.6711 0.6769 0.0000 O 0 0 -0.3808 2.4693 0.0000 O 0 0 -2.8541 1.3356 0.0000 C 0 0 -3.8970 1.9292 0.0000 Cl 0 0 -4.2811 0.4574 0.0000 C 0 0 -3.6957 -0.6586 0.0000 C 0 0 -4.5598 -1.4913 0.0000 Cl 0 0 -2.4150 0.0183 0.0000 C 0 0 -2.4150 -1.1817 0.0000 Cl 0 0 -2.5980 2.8358 0.0000 C 0 0 -1.5698 3.4546 0.0000 Cl 0 0 -3.6260 3.4547 0.0000 Cl 0 0 -5.4811 0.4574 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 4 1 0 14 15 1 0 14 16 1 0 16 9 1 0 16 17 1 0 16 18 1 0 11 19 1 0 M END > OC(=O)C1C(C(=O)O)C2(Cl)C(=C(Cl)C1(Cl)C2(Cl)Cl)Cl > NOCAS_M343 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 388.84366 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.9414 -0.8890 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 0.2457 -2.1212 0.0000 Cl 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 2 1 0 8 9 2 0 M END > ClC1(Cl)C(=O)C=CC1=O > 101328-96-5 > CCRIS > 1 > . > SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995 > 0 > 0 > 0 > 1 > 164.97418 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 M END > CNC(=O)N(O)C(=O)NC > 24966-35-6 > CCRIS > 0 > . > LEE,MS, LIN,DP AND WANG,CY, MUTAGENICITY OF THE ANTICANCER DRUG,CARACEMIDE, AND RELATED COMPOUNDS FOR SALMONELLA, MUTAT. RES. 172(3):199-209,1986 > 0 > 0 > 0 > 0 > 147.13256 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 3 0 M END > BrCC#N > 590-17-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 119.94797 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -8.4614 2.8027 0.0000 O 0 0 -7.7536 1.8337 0.0000 N 0 0 -8.2392 0.7364 0.0000 O 0 0 -6.2640 1.9946 0.0000 C 0 0 -5.5150 3.2942 0.0000 C 0 0 -4.0476 2.9835 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2594 0.8807 0.0000 S 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2919 -2.9980 0.0000 N 0 0 0.0099 -3.7437 0.0000 C 0 0 0.0151 -5.2437 0.0000 C 0 0 -1.2813 -5.9982 0.0000 O 0 0 -2.5829 -5.2528 0.0000 C 0 0 -2.5882 -3.7528 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 11 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 9 1 0 M END > ON(=O)c1ccc(s1)c2nc(N3CCOCC3)c4ccccc4n2 > 58139-48-3 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 344.38824 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 M END > CC=NO > 107-29-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 59.0672 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -2.2488 -8.6111 0.0000 F 0 0 -1.3110 -7.8624 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 5 22 1 0 22 23 2 0 23 2 1 0 M END > Fc1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1 > 126420-92-6 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 301.35684 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -7.2420 -1.1658 0.0000 O 0 0 -8.5406 -0.4135 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -11.2628 -1.1154 0.0000 C 0 0 -10.5128 -2.4144 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 1 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 M END > C(COCC1CO1)OCC2CO2 > 2224-15-9 > CCRIS > 1 > DR9900305 > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 1 > 0 > 1 > 174.19436 > CV5 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 N 0 0 5.1872 3.7556 0.0000 C 0 0 5.1872 5.2557 0.0000 C 0 0 6.4863 6.0057 0.0000 C 0 0 7.7853 5.2557 0.0000 C 0 0 7.7853 3.7557 0.0000 C 0 0 6.4863 3.0057 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -3.9106 -1.4992 0.0000 S 0 0 -4.9503 -0.9000 0.0000 O 0 0 -3.9101 -2.6992 0.0000 O 0 0 -4.9495 -2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 1 0 18 20 2 0 20 2 1 0 20 6 1 0 8 21 1 0 21 22 2 0 21 23 2 0 21 24 1 0 4 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 M END > Nc1cc(cc2cc(c(N=Nc3ccccc3)c(O)c12)S(=O)(=O)O)S(=O)(=O)O > 3567-66-6 > EPA1 > 0 > DR9607817 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 423.42031 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc(Nc2ccccc2)cc1 > 836-30-6 > CCRIS > 0 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992 > 0 > 1 > 0 > 0 > 216.23588 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -6.2586 0.1953 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -4.5563 2.3639 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 6 19 1 0 19 2 1 0 19 20 2 0 M END > O=C1C=Cc2c(ccc3c2ccc4ccccc34)C1=O > 2304-83-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 258.27079 > CV3 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -6.3062 0.5881 0.0000 C 0 0 -6.3023 -0.6119 0.0000 C 0 0 -7.3397 -1.2150 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9980 -2.8585 0.0000 O 0 0 -6.2964 -3.6113 0.0000 C 0 0 -7.3365 -3.0129 0.0000 O 0 0 -6.2946 -5.1121 0.0000 C 0 0 -7.5912 -5.8664 0.0000 C 0 0 -7.5863 -7.3664 0.0000 C 0 0 -6.2848 -8.1122 0.0000 C 0 0 -4.9882 -7.3580 0.0000 C 0 0 -4.9931 -5.8580 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 4 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 17 1 0 25 20 1 0 18 26 2 0 26 14 1 0 M END > CC(=O)N(OC(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2 > 6098-45-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 343.37528 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 C 0 0 -7.7802 -3.0220 0.0000 C 0 0 -9.0758 -3.7796 0.0000 C 0 0 -9.0700 -4.9795 0.0000 O 0 0 -10.1182 -3.1850 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 14 20 1 0 20 21 2 0 21 11 1 0 M END > NCC1CCC(CC1)C(=O)c2ccc(CCC(=O)O)cc2 > 82085-94-7 > EPA1 > 0 > ROTRAXHCL;TEI-5103 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 289.36942 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 0.0995 7.1407 0.0000 C 0 0 0.2127 5.9461 0.0000 N 0 0 1.5052 5.1797 0.0000 C 0 0 1.1806 3.7427 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.0240 4.0758 0.0000 O 0 0 3.2957 1.5052 0.0000 C 0 0 2.1893 1.0405 0.0000 O 0 0 4.5750 0.7512 0.0000 C 0 0 5.6974 1.7639 0.0000 C 0 0 7.1779 1.9108 0.0000 C 0 0 7.9698 1.0092 0.0000 O 0 0 7.5145 3.3600 0.0000 C 0 0 6.2085 4.1443 0.0000 O 0 0 5.1146 3.1297 0.0000 C 0 0 4.6037 4.2156 0.0000 O 0 0 -0.3047 3.5881 0.0000 C 0 0 -1.1819 2.3663 0.0000 C 0 0 -2.6917 2.5394 0.0000 C 0 0 -3.2930 3.9082 0.0000 C 0 0 -2.3991 5.1373 0.0000 C 0 0 -0.9060 4.9568 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 6 1 0 16 11 1 0 16 17 1 0 4 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 M END > Cn1cc(CC2(O)C(=O)CC3C(O)COC23O)c4ccccc14 > 92557-61-4 > CCRIS > 1 > . > MUSK,SRR, PREOBRAZHENSKAYA,MN, BELITSKY,GA, KOROLEV,AM, LYTCHEVA,TA,KHITROVO, IA AND JOHNSON,IT, THE CLASTOGENIC AND MUTAGENIC EFFECTS OF ASCORBIGENAND 1'-METHYLASCORBIGEN, MUTAT. RES. 323(1-2):69-74, 1994 > 0 > 0 > 0 > 0 > 317.33646 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 M END > CCC(=O)C(=O)CC > 4437-51-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 114.14239 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > ClCCSCCCl > 505-60-2 > EPA1 > 1 > SULFURMUS > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 159.07731 > TRAIN $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 6.5159 3.9883 0.0000 C 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 7.5616 4.5766 0.0000 O 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1928 3.0040 0.0000 N 0 0 5.1911 4.2040 0.0000 N 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 22 25 1 0 25 26 2 3 26 27 3 0 9 28 1 0 28 29 2 0 29 6 1 0 M END > CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4ccc(cc24)N=N#N)cc1 > 110021-94-8 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 404.44504 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -6.2404 5.8591 0.0000 C 0 0 -5.2025 5.2568 0.0000 C 0 0 -5.2049 3.7560 0.0000 O 0 0 -3.9067 3.0027 0.0000 P 0 0 -2.8664 3.6008 0.0000 S 0 0 -3.9017 4.5327 0.0000 O 0 0 -2.6000 5.2796 0.0000 C 0 0 -2.5960 6.4796 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 10 1 0 M END > CCOP(=S)(OCC)Oc1cnc2ccccc2n1 > 13593-03-8 > EPA1 > 0 > QUINALPHO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 298.29786 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 M END > CCCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl > 93-79-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 311.58882 $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 -4.9336 3.1588 0.0000 O 0 0 -3.8912 5.2578 0.0000 C 0 0 -5.1894 6.0109 0.0000 N 0 0 -5.1873 7.5117 0.0000 C 0 0 -6.2253 8.1138 0.0000 C 0 0 -4.1470 8.1099 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 10 20 1 0 20 21 2 0 21 7 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C > NOCAS_M315 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 336.42592 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4965 5.2441 0.0000 N 0 0 -5.4564 5.8426 0.0000 O 0 0 -7.5347 5.8458 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 14 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > ON(=O)c1ccc(C=Cc2cccc(c2)N(=O)O)cc1 > 51042-51-4 > CCRIS > 1 > . > HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994 > 0 > 1 > 0 > 0 > 274.27195 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.5517 0.8722 0.0000 O 0 0 -7.5554 1.9869 0.0000 C 0 0 -6.8054 3.2859 0.0000 C 0 0 -5.3382 2.9741 0.0000 C 0 0 -9.0458 1.8333 0.0000 N 0 0 -9.7497 2.8052 0.0000 O 0 0 -9.5358 0.7379 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > OC(=O)c1ccc(C=Cc2oc(cc2)N(=O)O)cc1 > 54992-23-3 > CCRIS > 1 > NIFURSTNA > TATSUMI,K, KITAMURA,S, KATO,M AND HIRAOKA,K, METABOLISM OF SODIUMNIFURSTYRENATE, A VETERINARY ANTIMICROBIAL NITROFURAN IN ANIMALS AND FISH, DRUGMETAB. DISPOS. 20(2):226-233, 1992 > 0 > 0 > 0 > 0 > 261.23014 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 2 1 0 M END > Oc1cc(O)c2ccccc2c1 > 132-86-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 160.16932 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 M END > CC(=Cc1ccccc1)C=O > 101-39-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 146.1858 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -1.4828 -3.8434 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 -3.2691 1.9709 0.0000 C 0 0 -3.8550 3.0181 0.0000 C 0 0 -1.7832 1.7988 0.0000 N 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 4 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 10 1 0 20 14 1 0 M END > Cc1cc2[nH]c(C)nc2c3c1ccc4ccc(O)cc34 > 114460-40-1 > CCRIS > 1 > . > FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER > 0 > 1 > 0 > 0 > 262.30586 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 6 1 0 19 20 2 0 20 2 1 0 20 21 1 0 M END > Cc1cc(O)c2C(=O)c3c(O)ccc(O)c3C(=O)c2c1O > 476-43-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 286.23629 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 3.8963 -2.6964 0.0000 C 0 0 5.1929 -0.7441 0.0000 C 0 0 6.2333 -1.3420 0.0000 O 0 0 5.1908 0.4559 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 8 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 M END > COc1ccc2cc(ccc2c1)C(C)C(=O)O > 22204-53-1 > CCRIS > 0 > NAPROXEN;NAPROAMBU;DR9703651;NAPROXPIP;NAPROXENA;NAPROXLYS > KUBOYAMA,N AND FUJII,A, MUTAGENICITY OF ANALGESICS, THEIR DERIVATIVES,AND ANTI-INFLAMMATORY DRUGS WITH S9 MIX OF SEVERAL ANIMAL SPECIES, J. NIHONUNIV. SCH. DENT. 34(3):183-195, 1992 > 0 > 0 > 0 > 0 > 230.25915 > CV1 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 -2.0770 -6.8902 0.0000 C 0 0 -0.9034 -7.1402 0.0000 O 0 0 0.1019 -6.0258 0.0000 C 0 0 -0.3712 -4.6076 0.0000 C 0 0 0.6318 -3.4658 0.0000 C 0 0 2.1020 -3.7826 0.0000 C 0 0 3.3074 -2.9221 0.0000 C 0 0 4.5235 -3.7821 0.0000 O 0 0 4.0684 -5.1832 0.0000 C 0 0 4.7795 -6.1498 0.0000 O 0 0 2.5751 -5.2008 0.0000 C 0 0 1.5895 -6.3368 0.0000 C 0 0 2.0697 -7.7584 0.0000 O 0 0 1.2777 -8.6600 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 N 0 0 5.6440 -1.2674 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 7 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 22 2 0 26 27 1 0 27 28 2 0 28 15 1 0 28 20 1 0 M END > COc1ccc2C(OC(=O)c2c1OC)C3N(C)CCc4cc5OCOc5cc34 > 118-08-1 > VITIC > 0 > HYDRASTIE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 383.39453 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > CC(=C(Cl)C(=O)O)C(=O)O > 161708-24-3 > CCRIS > 0 > . > FRANZEN,R, GOTO,S, TANABE,K AND MORITA,M, GENOTOXIC ACTIVITY OFCHLORINATED BUTENOIC ACIDS IN SALMONELLA TYPHIMURIUM STRAINS TA98, TA100 ANDTA104, MUTAT. RES. 417(1):31-37, 1998 > 0 > 0 > 0 > 1 > 164.5438 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cc(Cl)ccc1O > 1570-64-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.58287 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 6.9299 9.1484 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 4.8516 9.1441 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 21 22 1 0 21 23 1 0 23 13 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 9 1 0 26 12 1 0 26 27 1 0 M END > CC(C)CCCC(C)C1CCC2C3CC=C4CCCCC4(C)C3CCC12C > 570-74-1 > CCRIS > 0 > . > ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991 > 0 > 0 > 0 > 0 > 370.65414 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.1324 1.5304 0.0000 C 0 0 4.0317 0.7359 0.0000 C 0 0 5.4979 1.0528 0.0000 N 0 0 6.2524 -0.2436 0.0000 N 0 0 7.4462 -0.3649 0.0000 C 0 0 5.2526 -1.3618 0.0000 C 0 0 5.4992 -2.5362 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 M END > Cc1nn(C)c(N)c1C(=O)c2ccccc2F > 31272-21-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 233.24158 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.2600 -0.9400 0.0000 C 0 0 -3.2600 -2.2400 0.0000 C 0 0 -1.7800 -2.2400 0.0000 C 0 0 -1.7800 -0.9700 0.0000 C 0 0 -0.3500 -0.9700 0.0000 C 0 0 -0.3500 0.2800 0.0000 C 0 0 -1.8200 0.2700 0.0000 C 0 0 -0.4700 1.0200 0.0000 O 0 0 -1.8300 1.6800 0.0000 C 0 0 -3.2100 1.6800 0.0000 C 0 0 -3.2100 0.3200 0.0000 C 0 0 -4.6800 0.3200 0.0000 C 0 0 -4.6800 -0.9400 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 1 1 0 M END > C1CC=CCCC2OC2CCC=C1 > 943-93-1 > CCRIS > 0 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 1 > 178.27072 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -0.9991 -2.7132 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -3.3560 -1.3452 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 3 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 2 1 0 10 11 1 0 M END > NC1=C2NC=NC2=NC=N1O > 700-02-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 153.14197 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.6024 7.2012 0.0000 N 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > CC(=O)Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2 > 565-20-8 > EPA1 > 0 > MONOACDAP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 290.33756 > CV2 $$$$ SciTegic02060916132D 34 39 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -3.9002 -5.2508 0.0000 O 0 0 -4.9403 -5.8494 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -5.1961 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -7.7942 1.5000 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -9.0925 3.7531 0.0000 O 0 0 -9.0907 4.9531 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -2.5950 7.5008 0.0000 O 0 0 -1.5549 8.0993 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 2 0 14 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 2 0 24 25 1 0 25 18 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 28 31 1 0 31 32 2 0 32 33 1 0 33 26 1 0 33 34 2 0 34 6 1 0 34 17 1 0 M END > COc1ccc2c(c1)c3cc(OC)ccc3c4c5ccc(OC)cc5c6cc(OC)ccc6c24 > 60223-52-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 448.50915 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Nc1ccc(Cl)cc1Cl > 554-00-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 162.0166 > CV5 $$$$ SciTegic02060916132D 29 28 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.1392 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > CCCCCCCCCCCCCCCCCCCCCCCCCCCCO > 557-61-9 > VITIC > 0 > DR9509941 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 410.75951 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 3 0 M END > CC(=C)C#N > 126-98-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 67.0892 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1 2 1 0 M END > CN > 74-89-5 > VITIC > 0 > JM-3;METHYLAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 31.0571 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 4.0330 -4.0684 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 7 1 0 M END > NCCc1c[nH]c2ccccc12 > 343-94-2 > EPA1 > 0 > TRYPTAMIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 160.21568 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 0.9024 -2.0874 0.0000 C 0 0 2.8923 -1.4292 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 10 11 1 0 10 12 1 0 M END > CC1=Nc2ccccc2C1(C)C > 1640-39-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 159.22762 > CV4 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 6.5159 3.9883 0.0000 C 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 7.5616 4.5766 0.0000 O 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.4967 -0.7456 0.0000 N 0 0 7.5351 -0.1441 0.0000 N 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 21 25 1 0 25 26 2 3 26 27 3 0 9 28 1 0 28 29 2 0 29 6 1 0 M END > CS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc4cc(ccc24)N=N#N)cc1 > 64894-90-2 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 404.44504 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 M END > BrCC=CCBr > 821-06-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 213.89844 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 0.3238 -8.2250 0.0000 C 0 0 1.2602 -7.4744 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 14 1 0 M END > CCCCN1C2C1c3ccccc3c4ccccc24 > 64188-66-5 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 249.35016 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 Cl 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 2 2 0 11 5 1 0 M END > Nc1snc2cc(Cl)ccc12 > 700-86-7 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 184.646 > CV1 $$$$ SciTegic02060916132D 35 39 0 0 0 0 999 V2000 11.9183 2.0401 0.0000 C 0 0 11.3668 3.1058 0.0000 O 0 0 12.1754 4.3702 0.0000 N 0 0 11.4856 5.7031 0.0000 C 0 0 9.9862 5.7686 0.0000 C 0 0 9.4325 6.8332 0.0000 O 0 0 9.1790 4.5034 0.0000 N 0 0 7.6859 4.5687 0.0000 C 0 0 6.5547 3.5399 0.0000 C 0 0 6.1314 2.1215 0.0000 S 0 0 4.6644 1.8208 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.1144 4.3393 0.0000 C 0 0 5.5395 4.6563 0.0000 N 0 0 6.6707 5.6851 0.0000 C 0 0 6.7276 6.8837 0.0000 O 0 0 3.1092 5.4544 0.0000 C 0 0 1.9354 5.2051 0.0000 O 0 0 3.4798 6.5958 0.0000 O 0 0 2.1812 2.6271 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 12.2928 6.9684 0.0000 C 0 0 13.7782 7.0436 0.0000 N 0 0 14.1517 8.4963 0.0000 S 0 0 12.8855 9.3005 0.0000 C 0 0 12.8106 10.4982 0.0000 N 0 0 11.7294 8.3448 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 9 1 0 14 15 1 0 15 8 1 0 15 16 2 0 13 17 1 0 17 18 2 0 17 19 1 0 12 20 1 0 20 21 1 0 21 22 2 3 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 3 26 27 1 0 27 22 1 0 27 28 1 0 28 29 2 3 29 21 1 0 4 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 2 0 35 30 1 0 M END > CON=C(C(=O)NC1C2SCC(=C(N2C1=O)C(=O)O)CN3=C4C=CC=NN4C=C3)c5nsc(N)n5 > 113359-04-9 > CCRIS > 0 > . > SAKAMOTO,Y, YAMAMOTO,KS AND MAKINO,T, MUTAGENICITY STUDY OF SCE-2787(HYDROCHLORIDE). REVERSION TEST IN BACTERIA, YAKURI TO CHIRYO 20(SUPPL. 11):S2765-S2770, 1992 > 0 > 0 > 0 > 0 > 517.54146 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 M END > CCC(C)ON=O > NOCAS_M1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 103.11975 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CC(C)C(=O)Nc1ccccc1 > 4406-41-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 163.21632 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 0.0446 3.6095 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 6 1 0 10 11 1 0 11 2 2 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cc(C)c2nsnc2c1N(=O)O > 235760-36-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 211.24096 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Nc1cc(Cl)ccc1Cl > 95-82-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 162.0166 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > ON(=O)c1ccccc1C=Cc2ccccn2 > 50385-24-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 228.24658 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -3.8550 3.0181 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 N 0 0 -1.4860 0.3910 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 -5.0705 0.3857 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 11 1 0 17 18 2 0 18 4 1 0 18 8 1 0 5 19 1 0 19 2 1 0 19 20 1 0 M END > Cc1nc2c(ccc3ccc4ccc(O)cc4c23)n1C > 98033-25-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.30586 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 N 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 M END > CCOc1ccccc1OCC2CNCCO2 > 46817-91-8 > CCRIS > 0 > ICI115338;VILOXAHCL > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 0 > 0 > 0 > 0 > 237.29486 > CV5 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -11.9584 -4.0743 0.0000 C 0 0 -11.0698 -3.2678 0.0000 C 0 0 -9.6403 -3.7251 0.0000 C 0 0 -8.5289 -2.7165 0.0000 C 0 0 -7.0995 -3.1737 0.0000 C 0 0 -5.9881 -2.1651 0.0000 C 0 0 -6.2426 -0.9924 0.0000 O 0 0 -4.5586 -2.6224 0.0000 O 0 0 -3.4600 -1.6200 0.0000 C 0 0 -3.4600 0.0300 0.0000 C 0 0 -4.4678 -0.6214 0.0000 C 0 0 -3.4587 1.2300 0.0000 C 0 0 -2.2500 0.8100 0.0000 C 0 0 -1.0500 0.0300 0.0000 C 0 0 -1.0500 -1.6200 0.0000 C 0 0 -1.3933 -2.7699 0.0000 O 0 0 0.1400 -2.4000 0.0000 C 0 0 1.3400 -1.6200 0.0000 C 0 0 2.6274 -2.3919 0.0000 C 0 0 2.6074 -3.5917 0.0000 O 0 0 1.3400 0.0300 0.0000 C 0 0 1.3400 1.4800 0.0000 C 0 0 0.1400 0.8100 0.0000 C 0 0 0.1400 2.3700 0.0000 C 0 0 -0.7085 3.2185 0.0000 O 0 0 2.5400 2.3700 0.0000 O 0 0 2.5400 0.8100 0.0000 C 0 0 3.5947 0.2376 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 2 0 18 21 1 0 21 22 1 0 22 23 1 0 23 14 1 0 23 21 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 21 1 0 27 28 1 0 M END > CCCC=CC(=O)OC1C(C)(C)CC2C1(O)C=C(C=O)C34CC23C(=O)OC4O > 119525-97-2 > CCRIS > 1 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 1 > 0 > 1 > 390.42693 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 4.8000 0.3100 0.0000 C 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 1 0 18 23 1 0 23 3 1 0 23 13 2 0 M END > COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCC5O)c14 > 61740-00-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 314.28945 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 1 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 M END > C1c2ccccc2Cc3c1c4ccccc4c5ccccc35 > 35281-25-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 280.36244 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 0.1221 3.0168 0.0000 O 0 0 -0.6893 2.1327 0.0000 C 0 0 -0.2419 0.7054 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 O 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 O 0 0 -1.7333 0.7457 0.0000 C 0 0 -0.9876 -3.0728 0.0000 C 0 0 -2.2274 -3.9088 0.0000 C 0 0 -2.1221 -5.4051 0.0000 C 0 0 -0.7736 -6.0621 0.0000 C 0 0 0.4696 -5.2227 0.0000 C 0 0 0.3643 -3.7264 0.0000 C 0 0 -0.6651 -7.5590 0.0000 N 0 0 0.4144 -8.0830 0.0000 O 0 0 -1.6585 -8.2322 0.0000 O 0 0 2.6053 -1.9470 0.0000 C 0 0 2.0932 -3.3514 0.0000 C 0 0 3.0574 -4.5004 0.0000 C 0 0 4.5346 -4.2398 0.0000 C 0 0 5.0476 -2.8303 0.0000 C 0 0 4.0834 -1.6813 0.0000 C 0 0 5.5018 -5.3875 0.0000 N 0 0 6.6832 -5.1774 0.0000 O 0 0 5.0934 -6.5159 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 3 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > OCC12COC(N1C(OC2)c3ccc(cc3)N(=O)O)c4ccc(cc4)N(=O)O > 104527-49-3 > CCRIS > 1 > . > VANELLE,P, DE MEO,MP, MALDONADO,J, NOUGUIER,R, CROZET,MP, LAGET,M ANDDUMENIL,G, GENOTOXICITY IN OXAZOLIDINE DERIVATIVES: INFLUENCE OF THE NITROGROUP, EUR. J. MED. CHEM. 25(3):241-250, 1990 > 0 > 1 > 0 > 0 > 391.37524 > CV4 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 5.4568 2.8494 0.0000 C 0 0 6.4969 2.2508 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 2 0 10 12 1 0 M END > CCN(CCON(=O)O)N(=O)O > 85068-73-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 183.16311 > CV4 $$$$ SciTegic02060916132D 35 37 0 0 0 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 N 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 N 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -5.2049 3.7560 0.0000 C 0 0 -5.2047 5.2560 0.0000 C 0 0 -4.1654 5.8559 0.0000 Cl 0 0 -6.5036 6.0062 0.0000 C 0 0 -7.8028 5.2564 0.0000 C 0 0 -7.8030 3.7564 0.0000 C 0 0 -6.5041 3.0062 0.0000 C 0 0 -6.5043 1.8062 0.0000 Cl 0 0 -9.1040 6.0044 0.0000 C 0 0 -9.1059 7.2044 0.0000 O 0 0 -10.4028 5.2523 0.0000 N 0 0 -11.7040 6.0002 0.0000 C 0 0 -13.0027 5.2482 0.0000 C 0 0 -14.3039 5.9961 0.0000 C 0 0 -15.6027 5.2440 0.0000 C 0 0 -16.6431 5.8421 0.0000 O 0 0 -15.6008 4.0440 0.0000 O 0 0 -11.7094 7.5011 0.0000 C 0 0 -12.7505 8.0979 0.0000 O 0 0 -10.6722 8.1045 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 2 0 15 4 1 0 2 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 20 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 1 0 27 33 1 0 33 34 2 0 33 35 1 0 M END > CN(Cc1cnc2nc(N)nc(N)c2n1)c3c(Cl)cc(cc3Cl)C(=O)NC(CCC(=O)O)C(=O)O > 528-74-5 > VITIC > 0 > DICLMETHO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 523.32939 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1cc(cc(Cl)c1O)N(=O)O > 62625-14-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 190.58438 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 4 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 2 1 0 20 21 1 0 M END > Cc1cc2C(=O)c3cc(O)cc(O)c3C(=O)c2c(O)c1O > 641-90-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 286.23629 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.7393 -3.0483 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > Cc1cccc2cc3c(ccc4ccccc34)cc12 > 2381-31-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -1.4997 2.3811 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 2 1 0 18 9 1 0 M END > Cc1cc2CCCc2c3ccc4ccccc4c13 > 24684-41-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 232.31964 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CON(C)C(=O)Nc1ccc(Br)cc1 > 3060-89-7 > EPA1 > 0 > METOBROMU > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 259.09984 > CV5 $$$$ SciTegic02060916132D 42 43 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.3421 3.1476 0.0000 O 0 0 -1.3070 5.2502 0.0000 N 0 0 -2.6078 5.9988 0.0000 C 0 0 -2.6131 7.4988 0.0000 C 0 0 -3.9148 8.2443 0.0000 C 0 0 -5.2112 7.4898 0.0000 C 0 0 -6.5120 8.2384 0.0000 O 0 0 -6.5151 9.7392 0.0000 C 0 0 -7.8159 10.4878 0.0000 C 0 0 -8.8541 9.8860 0.0000 O 0 0 -7.8189 11.9886 0.0000 C 0 0 -9.1198 12.7372 0.0000 N 0 0 -9.1228 14.2380 0.0000 C 0 0 -10.1629 14.8365 0.0000 C 0 0 -9.1247 15.4380 0.0000 C 0 0 -8.0846 14.8398 0.0000 C 0 0 -5.2060 5.9898 0.0000 C 0 0 -3.9044 5.2443 0.0000 C 0 0 -6.5016 5.2322 0.0000 C 0 0 -6.4957 4.0322 0.0000 O 0 0 -7.5439 5.8268 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.2688 -5.8520 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 N 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9142 -9.4482 0.0000 C 0 0 -4.9521 -8.8462 0.0000 C 0 0 -4.9499 -7.6464 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 21 24 1 0 14 25 1 0 25 26 2 0 26 11 1 0 25 27 1 0 27 28 2 0 27 29 1 0 6 30 2 0 30 31 1 0 31 32 2 0 32 4 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 39 42 1 0 M END > CC(=O)c1cc(NC(=O)Nc2ccc(OCC(O)CNC(C)(C)C)c(c2)C(=O)C)ccc1OCC(O)CNC(C)(C)C > 125579-40-0 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITIES OF CELIPROLOL, OYO YAKURI38(4):305-312, 1989 > 0 > 0 > 0 > 0 > 586.71954 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(cc1Cl)N(=O)O > 121-87-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 174.58498 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 0.0000 -3.5800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 1.2300 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -1.2300 -1.6800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 13 1 0 M END > Cn1c2ccc3ccccc3c2c4c5ccccc5ccc14 > 27093-62-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 281.35049 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Clc1cnc2ccccc2c1 > 612-59-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 163.60364 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > COP(=S)(OC)Oc1ccc(cc1)N(=O)O > 298-00-0 > EPA2 > 1 > PARATHIOM > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 265.22334 > CV1 $$$$ SciTegic02060916132D 12 14 0 0 0 0 999 V2000 5.1300 -0.9700 0.0000 C 0 0 5.2600 0.5400 0.0000 C 0 0 3.9800 1.4200 0.0000 C 0 0 2.5900 0.7500 0.0000 C 0 0 1.3100 1.6200 0.0000 C 0 0 0.0000 0.9600 0.0000 C 0 0 -0.1900 -0.5500 0.0000 C 0 0 1.0600 -1.4200 0.0000 C 0 0 2.4700 -0.7600 0.0000 C 0 0 3.7400 -1.6300 0.0000 C 0 0 -0.7200 2.3500 0.0000 C 0 0 -1.5900 1.0800 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 9 10 1 0 10 1 1 0 6 11 1 0 11 12 1 0 12 6 1 0 M END > C1CCC2CC3(CCC2C1)CO3 > 7125-53-3 > CCRIS > 0 > . > SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989 > 0 > 1 > 0 > 1 > 166.26002 > CV5 $$$$ SciTegic02060916132D 36 40 0 0 0 0 999 V2000 -7.8886 5.2220 0.0000 O 0 0 -6.6897 5.1700 0.0000 C 0 0 -5.8841 6.4354 0.0000 C 0 0 -4.3855 6.3704 0.0000 C 0 0 -3.6956 5.0440 0.0000 C 0 0 -4.4981 3.7747 0.0000 C 0 0 -5.9967 3.8397 0.0000 C 0 0 -2.2054 4.8667 0.0000 C 0 0 -1.4741 3.5570 0.0000 O 0 0 -0.0026 3.8477 0.0000 C 0 0 1.5566 3.0051 0.0000 C 0 0 2.8566 3.7534 0.0000 C 0 0 3.0851 5.7994 0.0000 C 0 0 1.6771 5.2820 0.0000 C 0 0 0.1783 5.3428 0.0000 C 0 0 -1.1831 5.9726 0.0000 C 0 0 -2.1999 7.0754 0.0000 C 0 0 -3.2238 6.4497 0.0000 O 0 0 -2.7172 8.4834 0.0000 N 0 0 -2.6564 9.9821 0.0000 C 0 0 -2.0266 11.3435 0.0000 C 0 0 -0.9238 12.3603 0.0000 C 0 0 0.4841 12.8777 0.0000 C 0 0 1.9829 12.8168 0.0000 N 0 0 3.3443 12.1871 0.0000 C 0 0 4.3611 11.0843 0.0000 C 0 0 4.8784 9.6763 0.0000 C 0 0 4.8176 8.1776 0.0000 N 0 0 4.1879 6.8162 0.0000 C 0 0 3.9777 8.5938 0.0000 C 0 0 3.4392 9.9937 0.0000 C 0 0 4.2594 10.5657 0.0000 O 0 0 2.3117 10.9831 0.0000 N 0 0 0.8536 11.3351 0.0000 C 0 0 -0.6011 10.9692 0.0000 C 0 0 -1.7191 9.9692 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 13 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 19 1 0 M END > Oc1ccc(cc1)C2Oc3ccc4cc3C2C(=O)N5CCCCNCCCNC4CC(=O)NCCC5 > 71461-13-7 > CCRIS > 1 > . > AHMAD,VU AND SULTANA,V, SPERMINE ALKALOIDS FROM SCHWEINFURTHIAPAPILIONACEA, J. NAT. PROD. 53(5):1162-1167, 1990 > 0 > 0 > 0 > 0 > 492.60983 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1nnc(O)nc1O > 932-53-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 127.1014 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -7.5097 8.1206 0.0000 Cl 0 0 -6.4720 7.5180 0.0000 C 0 0 -6.4757 6.0180 0.0000 C 0 0 -5.1785 5.2648 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8739 7.5115 0.0000 C 0 0 -2.8332 8.1090 0.0000 Cl 0 0 -5.1711 8.2648 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 5 20 1 0 20 21 1 0 20 22 2 0 22 2 1 0 M END > Clc1ccc(COC(=O)c2cccc3cccnc23)c(Cl)c1 > 134959-57-2 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 332.18074 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 M END > OCC(O)C(O)C(O)C(O)C=O > 50-99-7 > CCRIS > 0 > . > WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997 > 0 > 0 > 0 > 0 > 180.15587 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Oc1cc2ccccc2c3ccccc13 > 484-17-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 194.2286 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2709 -1.9497 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3233 -0.1247 0.0000 C 0 0 -1.2626 -2.2300 0.0000 C 0 0 -0.2236 -2.8304 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 8 12 1 0 12 2 1 0 M END > CC1(C)CC(N)CC(C)(CN)C1 > 2855-13-2 > CCRIS > 0 > . > TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993 > 0 > 0 > 0 > 0 > 170.29508 > CV1 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 O 0 0 12.9999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > OC(=O)CCCCCCCCC(=O)O > 111-20-6 > EPA1 > 0 > PIPERASEB;DR9801946 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 202.24752 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Nc1ccc(O)c(N)c1 > 137-09-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 124.14052 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3233 0.1247 0.0000 O 0 0 -1.2626 2.2300 0.0000 C 0 0 -2.5235 3.0440 0.0000 N 0 0 -3.8573 2.3559 0.0000 N 0 0 -3.9148 1.1573 0.0000 O 0 0 -2.4499 4.5430 0.0000 C 0 0 -3.7108 5.3570 0.0000 C 0 0 -3.6520 6.5556 0.0000 O 0 0 -4.7784 4.8090 0.0000 O 0 0 -1.1161 5.2311 0.0000 C 0 0 -1.0586 6.4298 0.0000 O 0 0 -0.1066 4.5824 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 5 18 1 0 18 19 1 0 18 20 1 0 20 2 1 0 20 21 1 0 M END > OC1CCC(O)(CN(N=O)C(C(=O)O)C(=O)O)C(O)C1O > 94470-50-5 > CCRIS > 0 > . > POOL,BL, ROEPER,H, ROEPER,S AND ROMRUEN,K, MUTAGENICITY STUDIES ONN-NITROSATED PRODUCTS OF THE MAILLARD BROWNING REACTION:N-NITROSO-FRUCTOSE-AMINO ACIDS, FOOD CHEM. TOXICOL. 22(10):797-801,1984 > 0 > 1 > 0 > 1 > 308.24204 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 3.8574 -1.6113 0.0000 O 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 1.4975 -3.0485 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Br 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > OC1C(O)c2c(Br)c3ccccc3cc2c4ccccc14 > 87480-50-0 > CCRIS > 0 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 0 > 341.19861 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -7.7854 7.2110 0.0000 C 0 0 -7.7871 6.0110 0.0000 N 0 0 -8.8274 5.4128 0.0000 C 0 0 -6.4889 5.2579 0.0000 C 0 0 -6.4910 3.7571 0.0000 C 0 0 -5.1928 3.0040 0.0000 N 0 0 -5.1950 1.5032 0.0000 C 0 0 -6.2352 0.9050 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 12 1 0 22 23 2 0 23 9 1 0 M END > CN(C)CCNC(=O)c1ccc2nc3ccccc3c(N)c2c1 > 91549-70-1 > CCRIS > 0 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 1 > 0 > 1 > 308.37759 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc2[nH]c(N)nc2c1 > 6285-68-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 147.17715 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 N 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > Nc1cc(cnc1O)c2ccncc2 > 60719-84-8 > EPA1 > 0 > AMRINLACT;AMRINONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 187.19795 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 4.3589 -0.3775 0.0000 Cl 0 0 3.1600 -0.4300 0.0000 C 0 0 2.4600 -1.3600 0.0000 C 0 0 2.8867 -2.4816 0.0000 Cl 0 0 0.5400 -0.5100 0.0000 C 0 0 -0.1222 -1.5108 0.0000 Cl 0 0 -1.2700 -1.1900 0.0000 C 0 0 -2.7000 -0.3700 0.0000 C 0 0 -2.6000 1.7800 0.0000 C 0 0 -2.3500 0.3000 0.0000 C 0 0 -4.0500 -0.3700 0.0000 C 0 0 -4.5000 -1.1200 0.0000 C 0 0 -0.8500 -0.5700 0.0000 C 0 0 0.9400 0.2400 0.0000 C 0 0 1.4378 1.3319 0.0000 Cl 0 0 0.6700 1.7000 0.0000 C 0 0 -0.2349 2.4882 0.0000 Cl 0 0 1.7693 2.1813 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 8 1 0 10 13 1 0 13 7 1 0 13 14 1 0 14 2 1 0 14 15 1 0 14 16 1 0 16 5 1 0 16 17 1 0 16 18 1 0 M END > ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl > 309-00-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 364.90992 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 2 9 1 0 9 10 2 0 9 11 1 0 M END > CN(CCON(=O)O)N(=O)O > 17096-47-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 169.13654 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -1.0607 2.6698 0.0000 C 0 0 -0.0066 3.2432 0.0000 Br 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 2 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Cc1c2ccccc2c(CBr)c3c1ccc4ccccc34 > 59230-81-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 335.2371 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.1368 -3.4973 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -2.1367 1.8928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 M END > Cc1ccc(C)c2c1ccc3ccccc23 > 22349-59-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 206.28236 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > C1CCc2c(C1)ccc3nc4ccc5ccccc5c4cc23 > 105467-77-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 283.36638 > CV5 $$$$ SciTegic02060916132D 44 47 0 0 0 0 999 V2000 6.2391 -3.5940 0.0000 C 0 0 5.1998 -2.9940 0.0000 C 0 0 4.1608 -3.5944 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4990 5.2481 0.0000 N 0 0 -7.7984 5.9992 0.0000 C 0 0 -9.0967 5.2463 0.0000 C 0 0 -9.0952 4.0463 0.0000 O 0 0 -10.1369 5.8446 0.0000 C 0 0 -7.7986 7.5000 0.0000 C 0 0 -6.7593 8.0998 0.0000 O 0 0 -9.0980 8.2510 0.0000 N 0 0 -9.0983 9.7518 0.0000 C 0 0 -10.3959 10.5043 0.0000 C 0 0 -10.3931 12.0043 0.0000 C 0 0 -9.0926 12.7519 0.0000 C 0 0 -7.7950 11.9995 0.0000 C 0 0 -7.7978 10.4995 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 O 0 0 7.8003 -1.4887 0.0000 N 0 0 9.0990 -0.7364 0.0000 C 0 0 10.4007 -1.4818 0.0000 C 0 0 11.6971 -0.7274 0.0000 C 0 0 11.6919 0.7726 0.0000 C 0 0 10.3903 1.5181 0.0000 C 0 0 9.0939 0.7636 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 10 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 17 33 1 0 33 34 1 0 33 35 2 0 35 14 1 0 4 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 39 1 0 M END > CC(=O)C(N=Nc1ccc(cc1Cl)c2ccc(N=NC(C(=O)C)C(=O)Nc3ccccc3)c(Cl)c2)C(=O)Nc4ccccc4 > NOCAS_M540 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 629.49264 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 N 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 4.6772 1.0770 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 M END > CNC(=O)N(C)c1nc2ccccc2s1 > 18691-97-9 > VITIC > 0 > MEBENZTHI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 221.27884 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.5017 -1.8692 0.0000 C 0 0 3.1497 -0.7220 0.0000 O 0 0 1.6852 -0.3846 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 3 1 0 M END > COC1=CC=CC=CC1 > 1728-32-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 122.1644 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -4.9494 0.9039 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -2.6111 -0.7486 0.0000 S 0 0 -3.6379 -0.1276 0.0000 O 0 0 -2.5797 -1.9482 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 4 1 0 14 15 2 0 14 16 2 0 M END > CC(C)N1C(=O)c2ccccc2NS1(=O)=O > 25057-89-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 240.27888 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8895 -6.4578 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CC(CN=N#N)c1ccccc1 > 74669-74-2 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 161.20374 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 3.9050 3.4508 0.0000 N 0 0 3.9031 2.2508 0.0000 P 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 M END > NP(=O)(O)N(CCCl)CCCl > 10159-53-2 > EPA1 > 1 > PHOSPHORA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 221.0221 > CV1 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 0.3750 3.6399 0.0000 O 0 0 0.0000 2.5000 0.0000 C 0 0 0.8700 1.3000 0.0000 N 0 0 -0.1100 -0.1800 0.0000 C 0 0 -0.1100 -1.7000 0.0000 C 0 0 -1.5100 -2.5400 0.0000 C 0 0 -1.5100 -4.1100 0.0000 C 0 0 -2.8300 -4.8700 0.0000 C 0 0 -4.1600 -4.1100 0.0000 C 0 0 -4.1600 -2.5400 0.0000 C 0 0 -2.8300 -1.7800 0.0000 C 0 0 -2.8300 -0.2600 0.0000 C 0 0 -4.1600 0.4900 0.0000 C 0 0 -5.6300 0.0100 0.0000 O 0 0 -6.5200 1.3000 0.0000 C 0 0 -5.6300 2.5000 0.0000 O 0 0 -4.1600 2.0600 0.0000 C 0 0 -2.8300 2.7800 0.0000 C 0 0 -1.5100 2.0200 0.0000 C 0 0 -1.5100 0.4900 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 2 0 18 19 1 0 19 2 1 0 19 20 2 0 20 4 1 0 20 12 1 0 M END > O=C1Nc2cc3ccccc3c4c5OCOc5cc1c24 > 55610-00-9 > EPA1 > 1 > ARISTOLA2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 263.24756 > CV1 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 3.6903 8.0763 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 1.6121 8.0920 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.2364 -0.8963 0.0000 O 0 0 5.2002 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 18 22 1 0 22 23 2 0 22 24 1 0 M END > CN(C)CCCNc1c2ccccc2nc3cc(ccc13)N(=O)O > 6237-24-7 > EPA1 > 1 > C-257 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 326.39288 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.5737 -3.3991 0.0000 C 0 0 -2.5225 -2.8202 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.4174 -1.8895 0.0000 C 0 0 3.7709 -2.0306 0.0000 C 0 0 4.8122 -1.4344 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 12 16 1 0 16 8 2 0 16 17 1 0 17 18 1 0 18 3 1 0 18 7 2 0 M END > CCc1cccc2c3CCOC(C)(CC)c3[nH]c12 > 115066-03-0 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990 > 0 > 0 > 0 > 0 > 243.34403 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 M END > Cc1ccccc1C=O > 529-20-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 120.14852 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 7 1 0 M END > CC1=CC(=O)Oc2cc(O)ccc12 > 90-33-5 > VITIC > 0 > HYMECROMO;HYMECRONA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 176.16872 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 0.2606 0.1503 0.0000 O 0 0 2.3394 0.1503 0.0000 O 0 0 1.3000 -0.4500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 M END > CS(=O)(=O)C > 67-71-0 > EPA1 > 0 > DIMESULFN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 94.13284 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -1.5395 5.8509 0.0000 C 0 0 -2.5812 5.2552 0.0000 N 0 0 -3.8775 6.0115 0.0000 N 0 0 -3.8729 7.2115 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.6288 3.1588 0.0000 O 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > CN(N=O)C(=O)Oc1cccc2ccccc12 > 7090-25-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 230.2194 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.6534 -3.5933 0.0000 O 0 0 1.5752 -3.6089 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -1.5627 3.6028 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 9 17 1 0 17 18 2 0 17 19 1 0 19 5 1 0 19 20 2 0 20 2 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > Cc1ccc2C(=O)c3c(cccc3N(=O)O)C(=O)c2c1N(=O)O > 51461-16-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 316.26558 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 4.3558 -3.5165 0.0000 C 0 0 3.3133 -2.9221 0.0000 C 0 0 3.3044 -1.4214 0.0000 N 0 0 4.6043 -0.6682 0.0000 N 0 0 4.6043 0.8382 0.0000 C 0 0 5.9056 1.5859 0.0000 C 0 0 6.9440 0.9844 0.0000 O 0 0 5.9077 2.7859 0.0000 O 0 0 3.3044 1.5915 0.0000 C 0 0 3.3068 2.7915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 2 0 17 18 1 0 18 19 2 0 19 3 1 0 19 11 1 0 M END > CCN1N=C(C(=O)O)C(=O)c2cc3OCOc3cc12 > 28657-80-9 > EPA1 > 1 > CINOXACIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 262.2182 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 O 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > Cc1cc(N)ccc1c2ccc(O)cc2 > 6219-89-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 199.24842 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -7.5097 8.1206 0.0000 Cl 0 0 -6.4720 7.5180 0.0000 C 0 0 -5.1711 8.2648 0.0000 C 0 0 -3.8739 7.5115 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -5.1785 5.2648 0.0000 C 0 0 -6.4757 6.0180 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 5 20 1 0 20 21 2 0 21 2 1 0 M END > Clc1ccc(COC(=O)c2cccc3cccnc23)cc1 > 134959-56-1 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 297.73568 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 C 0 0 1.0556 -3.5932 0.0000 Cl 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 2 1 0 17 12 1 0 M END > Cc1c2ccccc2c(CCl)c3ccccc13 > 25148-26-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.72742 > CV5 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -3.6223 2.9731 0.0000 C 0 0 -2.5672 2.4015 0.0000 C 0 0 -1.2698 3.0916 0.0000 C 0 0 0.0000 2.4015 0.0000 C 0 0 0.0000 0.9937 0.0000 C 0 0 -1.2698 0.3036 0.0000 C 0 0 -1.2698 -1.0765 0.0000 C 0 0 0.0000 -1.7666 0.0000 C 0 0 1.1042 -1.0765 0.0000 C 0 0 1.1042 0.3036 0.0000 C 0 0 0.9974 1.4989 0.0000 C 0 0 2.2911 0.9937 0.0000 C 0 0 3.4781 0.3036 0.0000 C 0 0 3.4781 -1.0765 0.0000 C 0 0 2.2911 -1.6838 0.0000 C 0 0 1.7794 -2.7692 0.0000 C 0 0 3.8707 -1.7523 0.0000 C 0 0 4.4595 -0.7066 0.0000 O 0 0 4.4823 -2.7848 0.0000 O 0 0 -2.7880 -0.4969 0.0000 C 0 0 -4.1130 1.5458 0.0000 C 0 0 -5.2255 1.9956 0.0000 O 0 0 -2.5672 0.9937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 1 0 21 2 1 0 21 22 2 0 6 23 1 0 23 2 1 0 M END > CC12CCC3C(CCC4C3(C)CCCC4(C)C(=O)O)(CC1=O)C2 > 27975-19-5 > CCRIS > 0 > ISOSTEVIO > PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985 > 0 > 0 > 0 > 0 > 318.45039 > CV5 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 -5.0500 0.1200 0.0000 C 0 0 -5.0500 1.5500 0.0000 C 0 0 -3.8100 2.2500 0.0000 C 0 0 -2.5400 1.5500 0.0000 C 0 0 -2.5400 0.1200 0.0000 C 0 0 -3.8100 -0.5700 0.0000 C 0 0 -1.3900 -0.6000 0.0000 C 0 0 -1.4100 -2.1300 0.0000 C 0 0 -0.1000 -2.8900 0.0000 C 0 0 -0.1000 -4.4000 0.0000 C 0 0 1.2100 -5.1500 0.0000 C 0 0 2.5200 -4.3800 0.0000 C 0 0 2.5200 -2.8700 0.0000 C 0 0 1.2100 -2.1100 0.0000 C 0 0 1.1900 -0.5700 0.0000 C 0 0 2.4400 0.1200 0.0000 C 0 0 2.4400 1.5500 0.0000 C 0 0 3.7800 2.2900 0.0000 C 0 0 3.7800 3.8300 0.0000 C 0 0 2.4600 4.5900 0.0000 C 0 0 1.1900 3.7700 0.0000 C 0 0 1.1900 2.2500 0.0000 C 0 0 0.0000 1.5500 0.0000 C 0 0 0.0000 0.1200 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 4 1 0 23 24 2 0 24 7 1 0 24 15 1 0 M END > c1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35 > 5385-75-1 > CCRIS > 1 > . > MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E] FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984 > 0 > 1 > 0 > 1 > 302.36796 > CV1 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.8990 -0.7455 0.0000 N 0 0 -3.8969 0.4545 0.0000 O 0 0 -5.2003 -1.4932 0.0000 C 0 0 -5.2004 -2.9933 0.0000 C 0 0 -6.4995 -3.7433 0.0000 C 0 0 -7.7985 -2.9932 0.0000 C 0 0 -7.7985 -1.4932 0.0000 C 0 0 -9.0997 -0.7455 0.0000 N 0 0 -10.3984 -1.4977 0.0000 C 0 0 -11.4389 -0.8998 0.0000 O 0 0 -10.3964 -2.6977 0.0000 C 0 0 -6.4994 -0.7433 0.0000 C 0 0 -6.4994 0.4567 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 17 22 2 0 22 13 1 0 22 23 1 0 9 24 2 0 24 5 1 0 24 25 1 0 M END > CC(=O)Nc1cccc(N=N(O)c2cccc(NC(=O)C)c2C)c1C > 143922-98-9 > CCRIS > 0 > . > SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUND S, XENOBIOTICA 22(6):633-640, 1992 > 0 > 0 > 0 > 0 > 342.39227 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 N 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Cc1ccc(C=Cc2ccc(N)cc2)cc1 > 97136-66-8 > CCRIS > 1 > . > YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1 994 > 0 > 0 > 0 > 1 > 209.2863 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cc(ccc1N(=O)O)N(=O)O > 619-15-8 > CCRIS > 1 > . > DELLARCO,VL AND PRIVAL,MJ, MUTAGENICITY OF NITRO COMPOUNDS INSALMONELLA TYPHIMURIUM IN THE PRESENCE OF FLAVIN MONONUCLEOTIDE IN APREINCUBATION ASSAY, ENVIRON. MOL. MUTAGEN. 13(2):116-127, 1989 > 0 > 1 > 0 > 0 > 186.1653 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -4.9398 5.8497 0.0000 Cl 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.6024 7.2012 0.0000 Cl 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 -0.2616 3.1527 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 M END > Clc1ccc(cc1)S(=O)(=O)c2cc(Cl)c(Cl)cc2Cl > 116-29-0 > EPA1 > 0 > TETRADIFO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 356.05184 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 12 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2nc3ccc(cc3nc2c1)N(=O)O > 105837-00-1 > CCRIS > 1 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 0 > 274.23219 > CV1 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 3 0 M END > ClC#N > 506-77-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 61.4704 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -6.3600 0.0000 0.0000 C 0 0 -5.9400 -1.4900 0.0000 C 0 0 -4.4500 -1.8700 0.0000 C 0 0 -3.3800 -0.7600 0.0000 C 0 0 -1.8700 -1.1300 0.0000 C 0 0 -0.7900 0.0000 0.0000 C 0 0 -1.2100 1.4300 0.0000 C 0 0 -0.1400 2.5200 0.0000 C 0 0 1.3300 2.1500 0.0000 C 0 0 1.7500 0.6700 0.0000 C 0 0 3.2600 0.2800 0.0000 C 0 0 4.3300 1.3900 0.0000 C 0 0 5.8300 1.0100 0.0000 C 0 0 6.2400 -0.4500 0.0000 C 0 0 5.1700 -1.5600 0.0000 C 0 0 3.6700 -1.1700 0.0000 C 0 0 2.5900 -2.2700 0.0000 C 0 0 1.0900 -1.9000 0.0000 C 0 0 0.6700 -0.4100 0.0000 C 0 0 -2.7100 1.8100 0.0000 C 0 0 -3.7900 0.7000 0.0000 C 0 0 -5.2900 1.0800 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 10 1 0 7 20 2 0 20 21 1 0 21 4 1 0 21 22 2 0 22 1 1 0 M END > c1ccc2cc3c(ccc4c5ccccc5ccc34)cc2c1 > 214-17-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 278.34656 > CV1 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 P 0 0 5.2000 -1.2000 0.0000 S 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 3.8760 -0.7669 0.0000 S 0 0 3.8773 -2.2677 0.0000 C 0 0 2.8389 -2.8692 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 6 13 1 0 13 14 1 0 14 15 1 0 M END > CC(C)COP(=S)(OCC(C)C)SCCl > 70140-82-8 > CCRIS > 0 > . > VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E AND SISKOVA,A, TESTING OF THEPOTENTIAL MUTAGENIC EFFECT OF CHLORIZOFOS ON BACTERIA, ACTA FAC. RERUM NAT.UNIV. COMENIANAE, GENET. 17:31-36, 1986 > 0 > 0 > 0 > 1 > 290.81066 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -4.3426 -7.3218 0.0000 O 0 0 -3.1426 -7.3255 0.0000 N 0 0 -2.5461 -8.3667 0.0000 O 0 0 -2.3900 -6.0300 0.0000 C 0 0 -3.0200 -4.6500 0.0000 O 0 0 -1.8800 -3.5900 0.0000 C 0 0 -0.5400 -4.3400 0.0000 C 0 0 -0.8600 -5.8900 0.0000 C 0 0 0.8000 -3.5900 0.0000 C 0 0 0.8000 -2.0600 0.0000 C 0 0 2.1500 -1.3000 0.0000 C 0 0 2.1500 0.2100 0.0000 C 0 0 0.8000 0.9800 0.0000 C 0 0 0.8000 2.5600 0.0000 C 0 0 -0.5400 3.3200 0.0000 C 0 0 -1.8800 2.5600 0.0000 C 0 0 -1.8800 1.0200 0.0000 C 0 0 -3.2100 0.2500 0.0000 C 0 0 -3.2100 -1.3000 0.0000 C 0 0 -1.8800 -2.0600 0.0000 C 0 0 -0.5400 -1.3000 0.0000 C 0 0 -0.5400 0.2100 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > ON(=O)c1oc2c(c1)cc3ccc4cccc5ccc2c3c45 > 96918-17-1 > CCRIS > 1 > . > QUILLARDET,P, JENEK,J, DEMERSEMAN,P, ROYER,R AND HOFNUNG,M, GENOTOXICACTIVITY OF TWO FURAN ANALOGS OF BENZO[A]PYRENE AND THEIR 2-NITRO DERIVATIVES,MUTAT. RES. 172(3):223-230, 1986 > 0 > 1 > 0 > 0 > 289.28483 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.4338 0.2503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1.2761 -0.7669 0.0000 N 0 0 1.2770 -1.9669 0.0000 C 0 0 0.4095 -0.2678 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 4 9 1 0 9 10 1 0 9 11 1 0 M END > CN(C)P(=O)(N(C)C)N(C)C > 680-31-9 > VITIC > 0 > HEMPA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 179.20038 > CV4 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -7.7933 -0.4155 0.0000 O 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -5.3945 1.2000 0.0000 O 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 -0.1363 3.9856 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 2 1 0 19 20 1 0 17 21 1 0 21 7 1 0 21 22 2 0 22 10 1 0 22 14 1 0 13 23 1 0 23 24 2 0 23 25 1 0 M END > OC1C=Cc2cc3ccc4ccc(c5ccc(c2C1O)c3c45)N(=O)O > 88598-60-1 > CCRIS > 1 > . > CHOU,MW, HEFLICH,RH AND FU,PP, METABOLISM OF 1-NITROBENZO[A]PYRENE BYRAT LIVER MICROSOMES TO POTENT MUTAGENIC METABOLITES,CARCINOGENESIS7(11):1837-1844, 1986 > 0 > 1 > 0 > 0 > 333.3374 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -7.7933 -0.4155 0.0000 O 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 17 20 1 0 20 7 1 0 20 21 2 0 21 10 1 0 21 14 1 0 M END > Oc1ccc2cc3ccc4cccc5ccc(c2c1)c3c45 > 17573-21-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 268.30867 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 M END > CC(=O)C=Cc1occc1 > 623-15-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.14792 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 S 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 M END > CNC(=S)N(C)C > 2489-77-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 118.2006 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 4.1470 -8.1099 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4904 -5.2628 0.0000 C 0 0 6.4911 -3.7627 0.0000 C 0 0 7.7904 -3.0132 0.0000 C 0 0 9.0892 -3.7637 0.0000 C 0 0 10.1286 -3.1641 0.0000 Cl 0 0 9.0886 -5.2637 0.0000 C 0 0 7.7893 -6.0132 0.0000 C 0 0 7.7889 -7.0132 0.0000 Cl 0 0 6.4855 -8.2648 0.0000 N 0 0 6.6233 -9.7456 0.0000 C 0 0 8.0906 -10.0575 0.0000 C 0 0 8.8406 -8.7585 0.0000 N 0 0 7.8369 -7.6438 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 2 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 23 1 0 M END > CC(=C(OCCOc1ccc(Cl)cc1)c2ccc(Cl)cc2Cl)n3ccnc3 > 83621-06-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 423.72018 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 2 3 17 18 1 0 18 11 2 0 18 19 1 0 19 8 1 0 19 20 2 0 20 21 1 0 21 5 1 0 21 22 2 0 22 2 1 0 M END > Cc1ccc2c(C)c3ccc4C(O)C(O)C=Cc4c3nc2c1 > 160637-30-9 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 291.34377 > CV4 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 2.5952 -6.0101 0.0000 C 0 0 1.5549 -5.4119 0.0000 O 0 0 2.5973 -7.5109 0.0000 O 0 0 1.2991 -8.2640 0.0000 C 0 0 1.2991 -9.7641 0.0000 C 0 0 0.0001 -10.5141 0.0000 C 0 0 -1.2990 -9.7642 0.0000 C 0 0 -1.2990 -8.2642 0.0000 C 0 0 0.0000 -7.5141 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 19 1 0 M END > O=C(OC1CCCCC1)c2ccccc2C(=O)OC3CCCCC3 > 84-61-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 330.41803 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 5.2880 0.5026 0.0000 O 0 0 5.3021 -0.6973 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.6108 -1.4320 0.0000 C 0 0 7.9025 -0.6694 0.0000 C 0 0 9.2088 -1.4066 0.0000 C 0 0 9.2235 -2.9065 0.0000 C 0 0 7.9319 -3.6692 0.0000 C 0 0 6.6256 -2.9320 0.0000 C 0 0 10.5305 -3.6441 0.0000 C 0 0 11.8234 -2.8835 0.0000 C 0 0 13.1286 -3.6228 0.0000 C 0 0 13.1410 -5.1227 0.0000 C 0 0 11.8481 -5.8834 0.0000 C 0 0 10.5430 -5.1441 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > O=C(C1OC1c2ccccc2)c3ccc(cc3)c4ccccc4 > 82389-37-5 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 1 > 300.35054 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 5.0387 1.5727 0.0000 N 0 0 6.0772 0.9715 0.0000 O 0 0 5.0406 2.7727 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 11 15 1 0 15 16 2 0 15 17 1 0 M END > Cn1c2ccccc2c3cc(ccc13)N(=O)O > 61166-05-0 > CCRIS > 1 > . > ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III . METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997 > 0 > 1 > 0 > 0 > 228.24658 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 17 19 1 0 19 12 1 0 19 20 1 0 M END > Nc1nc(O)nc2c1ncn2C3OC(CO)C(O)C3O > 1818-71-9 > CCRIS > 0 > . > ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998 > 0 > 0 > 0 > 0 > 283.24072 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc2cccnc2c1 > 612-60-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 143.18515 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > OC(=O)Cc1ccc(cc1)N(=O)O > 104-03-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 183.16136 > CV3 $$$$ SciTegic02060916132D 41 44 0 0 0 0 999 V2000 3.1544 -7.4094 0.0000 C 0 0 2.9122 -6.2341 0.0000 C 0 0 1.7732 -5.8565 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 5.5480 -1.6662 0.0000 C 0 0 4.5130 -0.5877 0.0000 C 0 0 4.9319 0.8526 0.0000 C 0 0 6.3887 1.2101 0.0000 C 0 0 7.4266 0.1272 0.0000 C 0 0 7.0078 -1.3132 0.0000 C 0 0 6.2484 -4.2507 0.0000 C 0 0 7.7410 -4.0938 0.0000 C 0 0 8.4493 -2.7772 0.0000 C 0 0 9.9487 -2.7331 0.0000 C 0 0 10.7365 -4.0096 0.0000 C 0 0 11.9360 -3.9743 0.0000 F 0 0 10.0250 -5.3301 0.0000 C 0 0 8.5257 -5.3742 0.0000 C 0 0 5.4984 -5.5497 0.0000 N 0 0 6.1050 -6.9197 0.0000 C 0 0 5.2210 -8.1326 0.0000 C 0 0 5.8286 -9.5049 0.0000 C 0 0 7.0218 -9.6325 0.0000 O 0 0 4.9447 -10.7179 0.0000 C 0 0 5.5523 -12.0902 0.0000 C 0 0 6.7455 -12.2177 0.0000 O 0 0 4.6684 -13.3031 0.0000 C 0 0 5.2760 -14.6755 0.0000 C 0 0 4.5692 -15.6453 0.0000 O 0 0 6.4692 -14.8030 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 5 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 15 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 22 30 1 0 30 4 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 M END > CC(C)c1c(C(=O)Nc2ccccc2)c(c3ccccc3)c(c4ccc(F)cc4)n1CCC(O)CC(O)CC(=O)O > 134523-00-5 > CCRIS > 0 > . > CIARAVINO,V, KROPKO,ML, ROTHWELL,CE, HOVEY,CA AND THEISS,JC, THEGENOTOXICITY PROFILE OF ATORVASTATIN, A NEW DRUG IN THE TREATMENT OFHYPERCHOLESTEROLEMIA, MUTAT. RES. 343(2-3):95-107, 1995 > 0 > 0 > 0 > 0 > 558.6398 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -9.1051 5.7970 0.0000 C 0 0 -10.1413 5.1917 0.0000 C 0 0 -11.1834 5.7868 0.0000 O 0 0 -10.1332 3.6909 0.0000 N 0 0 -8.8299 2.9467 0.0000 C 0 0 -8.8197 1.4467 0.0000 C 0 0 -7.5156 0.7056 0.0000 C 0 0 -6.2216 1.4644 0.0000 C 0 0 -4.9153 0.7255 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -6.2319 2.9644 0.0000 C 0 0 -7.5360 3.7055 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 14 1 0 18 19 2 0 19 11 1 0 19 20 1 0 8 21 1 0 21 22 2 0 22 5 1 0 M END > CC(=O)Nc1ccc(C=Nn2nnc3ccnc3c2O)cc1 > 135086-96-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 296.28407 > CV5 $$$$ SciTegic02060916132D 23 23 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 O 0 0 -2.3421 3.1476 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.2688 -5.8520 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 N 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9142 -9.4482 0.0000 C 0 0 -4.9521 -8.8462 0.0000 C 0 0 -4.9499 -7.6464 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 M END > CC(=O)c1cc(NC(=O)N)ccc1OCC(O)CNC(C)(C)C > NOCAS_M113 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 323.3874 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -3.8999 0.7576 0.0000 N 0 0 -4.9372 1.3609 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -2.5765 7.5048 0.0000 C 0 0 -1.5343 8.0997 0.0000 O 0 0 -3.6126 8.1102 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > OC1COC(C(O)C1O)N(N=O)c2ccc(cc2)C(=O)O > 111858-64-1 > CCRIS > 1 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 1 > 0 > 1 > 298.24876 > CV4 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 5.1923 2.7088 0.0000 C 0 0 5.1944 1.5088 0.0000 C 0 0 3.8964 0.7553 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.9011 -1.9455 0.0000 O 0 0 5.2003 -1.4932 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 8.8387 -0.8872 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 4 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > CCOP(=O)(NC(C)CC)Oc1cc(C)ccc1N(=O)O > 56362-05-1 > CCRIS > 0 > . > ONODERA,S, MAEDA,S AND SAITOH,T, MUTAGENIC AND MASS SPECTROMETRICCHARACTERIZATION OF OXYGEN ANALOGS (P=0) DERIVATIZED FROM ORGANOTHIOPHOSPHORUSPESTICIDES, KANKYO KAGAKU 5(3):617-624, 1995 > 0 > 0 > 0 > 0 > 318.30588 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 M END > NCCc1cc(O)c(O)cc1O > 1199-18-4 > EPA1 > 1 > OXIDOPAMI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 169.17784 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > OC(=O)COc1ccccc1 > 122-59-8 > VITIC > 0 > PHENOXYAC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 152.14732 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 M END > CC(=O)OCC=C > 591-87-7 > VITIC > 1 > ALLYLACET > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 100.11582 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 M END > ON(=O)c1ccccc1Br > 577-19-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 204.02134 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 5.4046 -3.6409 0.0000 C 0 0 5.0525 -2.4938 0.0000 C 0 0 3.5900 -2.1568 0.0000 S 0 0 3.1497 -0.7220 0.0000 C 0 0 3.9674 0.1562 0.0000 O 0 0 1.6852 -0.3846 0.0000 N 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 6 1 0 M END > CCSC(=O)N1CCCCCC1 > 2212-67-1 > EPA1 > 0 > MOLINATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 187.30238 > CV1 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0438 3.5984 0.0000 O 0 0 1.2946 3.7547 0.0000 O 0 0 1.2921 4.9547 0.0000 C 0 0 2.2637 1.8997 0.0000 C 0 0 1.7485 3.3085 0.0000 C 0 0 2.7108 4.4591 0.0000 C 0 0 4.1885 4.2009 0.0000 C 0 0 4.7037 2.7922 0.0000 C 0 0 3.7414 1.6416 0.0000 C 0 0 3.7469 0.1408 0.0000 N 0 0 4.7880 -0.4560 0.0000 O 0 0 2.8826 -0.3621 0.0000 O 0 0 3.4642 -1.0046 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 4 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 5 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 3 25 1 0 M END > COC(=C1C(C(=C(C)N=C1C)C(=O)OC)c2ccccc2N(=O)O)O > 21829-25-4 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992 > 0 > 0 > 0 > 0 > 348.3505 > CV3 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 3.7662 -4.4393 0.0000 C 0 0 5.0501 -5.2115 0.0000 C 0 0 6.1003 -4.6309 0.0000 O 0 0 3.6393 -2.9446 0.0000 O 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -7.5214 -3.7341 0.0000 N 0 0 -8.5584 -3.1303 0.0000 O 0 0 -7.5262 -4.9341 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 11 1 0 4 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 22 25 1 0 25 26 2 0 25 27 1 0 M END > Nc1nc(nc2c1ncn2C3CC(O)C(CO)O3)c4ccc(cc4)N(=O)O > 109875-45-8 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 374.35132 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 3 0 M END > ClCc1ccc(cc1)C#N > 874-86-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 151.59294 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 P 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 5.2030 -1.5008 0.0000 O 0 0 6.5039 -2.2494 0.0000 C 0 0 6.5070 -3.7502 0.0000 C 0 0 7.5470 -4.3487 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > ClCCOP(OCCCl)OCCCl > 140-08-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 269.49044 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -8.8299 -0.9266 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 18 20 1 0 M END > CN(C)c1ccc(cc1)C(=O)c2ccc(cc2)N(C)C > 90-94-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 268.3535 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -11.2408 -3.4465 0.0000 O 0 0 -10.2014 -2.8467 0.0000 C 0 0 -10.2010 -1.3467 0.0000 C 0 0 -8.9018 -0.5970 0.0000 C 0 0 -7.6029 -1.3473 0.0000 C 0 0 -6.3014 -0.5998 0.0000 C 0 0 -5.0029 -1.3524 0.0000 N 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 O 0 0 -7.6033 -2.8473 0.0000 C 0 0 -8.9025 -3.5970 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 11 1 0 19 20 2 0 20 8 1 0 20 21 1 0 5 22 1 0 22 23 2 0 23 2 1 0 M END > Oc1ccc(C=Nn2nnc3c4ccccc4nc3c2O)cc1 > 139953-76-7 > CCRIS > 1 > . > GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAI N,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992 > 0 > 0 > 0 > 0 > 305.29084 > CV2 $$$$ SciTegic02060916132D 48 52 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.8942 1.4964 0.0000 N 0 0 5.1929 0.7441 0.0000 N 0 0 6.4942 1.4919 0.0000 C 0 0 6.4934 3.0042 0.0000 C 0 0 7.7938 3.7463 0.0000 C 0 0 9.0957 2.9756 0.0000 C 0 0 10.4020 3.7145 0.0000 N 0 0 10.4163 5.2153 0.0000 N 0 0 11.7227 5.9541 0.0000 C 0 0 11.7391 7.4540 0.0000 C 0 0 13.0463 8.1898 0.0000 C 0 0 14.3371 7.4257 0.0000 C 0 0 14.3207 5.9258 0.0000 C 0 0 13.0135 5.1900 0.0000 C 0 0 15.6449 8.1619 0.0000 S 0 0 15.6588 9.3618 0.0000 O 0 0 16.6774 7.5502 0.0000 O 0 0 16.6909 8.7500 0.0000 O 0 0 9.0881 1.4785 0.0000 C 0 0 10.3809 0.7236 0.0000 C 0 0 10.3733 -0.7734 0.0000 C 0 0 9.0729 -1.5155 0.0000 C 0 0 7.7801 -0.7607 0.0000 C 0 0 7.7877 0.7364 0.0000 C 0 0 9.0654 -3.0164 0.0000 S 0 0 10.1012 -3.6222 0.0000 O 0 0 8.0230 -3.6109 0.0000 O 0 0 9.0588 -4.2164 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 13 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 10 1 0 31 26 1 0 29 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 7 36 2 0 36 37 1 0 37 38 2 0 38 4 1 0 38 39 1 0 39 40 2 0 40 2 1 0 40 41 1 0 41 42 2 0 41 43 2 0 41 44 1 0 36 45 1 0 45 46 2 0 45 47 2 0 45 48 1 0 M END > Nc1cc2c(O)c(N=Nc3ccc(N=Nc4ccc(cc4)S(=O)(=O)O)c5ccc(cc35)S(=O)(=O)O)c(cc2cc1S(=O)(=O)O)S(=O)(=O)O > 2118-39-0 > CCRIS > 0 > . > JOACHIM,F, BURRELL,A AND ANDERSON,J, MUTAGENICITY OF AZO DYES IN THESALMONELLA/MICROSOME ASSAY USING IN VITRO AND IN VIVO ACTIVATION, MUTAT. RES.156(3):131-138, 1985 > 0 > 1 > 0 > 1 > 737.71476 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 P 0 0 7.7999 1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 C 0 0 7.7999 -1.5007 0.0000 O 0 0 6.7611 -2.1014 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 M END > CCS(=O)CCSP(=O)(OC)OC > 301-12-2 > VITIC > 1 > OXYDEMEME > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 246.28466 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 S 0 0 1.2761 -0.7669 0.0000 O 0 0 1.2770 -1.9669 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 7.7999 -1.2000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 M END > COP(=S)(OC)SCC(=O)N(C)C=O > 2540-82-1 > CCRIS > 0 > FORMOTHIO > GROVER,IS, DHINGRA,AK, ADHIKARI,N AND LADHAR,SS, GENOTOXICITY OFPESTICIDES AND PLANT SYSTEMS, PROG. CLIN. BIOL. RES. 340E(MUTAT. ENVIRON.,PT.E):91-106, 1990 > 0 > 0 > 0 > 1 > 257.26754 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -7.5474 3.6002 0.0000 O 0 0 -6.5078 3.0010 0.0000 C 0 0 -5.2092 3.7519 0.0000 C 0 0 -3.9097 3.0028 0.0000 C 0 0 -3.9086 1.5029 0.0000 C 0 0 -5.2071 0.7519 0.0000 C 0 0 -6.5067 1.5010 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 12 1 0 19 20 1 0 20 8 1 0 M END > Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)cc3O2 > 520-36-5 > EPA1 > 0 > APIGENIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 270.2369 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1ccc(cc1C(=O)O)N(=O)O > 1975-52-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 183.16135 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 5.1981 -1.4978 0.0000 N 0 0 6.2364 -0.8963 0.0000 O 0 0 5.2002 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 2 1 0 15 16 1 0 9 17 1 0 17 18 2 0 17 19 1 0 M END > OC1C=Cc2cc3cc(ccc3cc2C1O)N(=O)O > 109897-79-2 > CCRIS > 1 > . > FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986 > 0 > 1 > 0 > 0 > 259.25732 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 M END > COP(=S)(OC)Oc1ccc(N)c(C)c1 > 13306-69-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 247.25112 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > CCN(=O)O > 25590-58-3 > CCRIS > 0 > . > DAYAL,R, GESCHER,A, HARPUR,ES, PRATT,I AND CHIPMAN,JK, COMPARISON OFTHE HEPATOTOXICITY IN MICE AND THE MUTAGENICITY OF THREE NITROALKANES, FUNDAM.APPL. TOXICOL. 13(2):341-348, 1989 > 0 > 0 > 0 > 0 > 77.08248 > CV1 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 1.6729 -8.5142 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 3.3562 -7.2953 0.0000 C 0 0 2.8664 -8.3906 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(C)(C)OC(=O)C=Cc1oc(cc1)N(=O)O > 97461-39-7 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 241.2405 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > COc1ccc(C=O)cc1 > 123-11-5 > EPA1 > 0 > ANISALDEP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.14792 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 N 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 13 15 1 0 15 3 1 0 15 16 2 0 16 6 1 0 16 10 1 0 M END > c1cc2ccc3ccnc4ccc(c1)c2c34 > 313-80-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 203.23866 > CV2 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 P 0 0 5.2024 -2.6932 0.0000 O 0 0 6.5256 -2.2578 0.0000 O 0 0 6.5267 -3.4578 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6060 -2.9986 0.0000 C 0 0 3.6472 -3.5953 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 M END > COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl > 961-11-5 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 365.96182 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Cc1cnc2ccccc2c1 > 612-58-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 143.18516 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > COc1cc(ccc1N)N=Nc2ccccc2 > 3544-23-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 227.26181 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -0.2489 3.5938 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc2ccccc2c1N(=O)O > 881-03-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 189.21054 > CV4 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1.2761 -0.7669 0.0000 C 0 0 1.2770 -1.9669 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 2 0 7 9 1 0 M END > OCC(Br)(CO)N(=O)O > 52-51-7 > VITIC > 0 > BRONOPOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 202.00392 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > OC(=O)C=Cc1oc(cc1)N(=O)O > 6281-23-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 185.13418 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 M END > CCc1ccccc1O > 90-00-6 > VITIC > 0 > DR0005498 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.1644 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 2.3421 -3.1476 0.0000 O 0 0 1.3070 -5.2502 0.0000 C 0 0 2.3471 -5.8487 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 M END > CCc1cccc(CC)c1NC(=O)CO > 52559-52-1 > CCRIS > 1 > . > TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995 > 0 > 0 > 0 > 0 > 207.26888 > CV2 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.2178 -5.2663 0.0000 C 0 0 3.7930 -5.7355 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 1 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 M END > C(Oc1nsc2ccccc12)C3CO3 > 90421-79-7 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 1 > 207.24896 > CV5 $$$$ SciTegic02060916132D 214217 0 0 0 0 999 V2000 2.5177 15.9785 0.0000 C 0 0 2.2381 14.8115 0.0000 C 0 0 3.3265 13.7782 0.0000 C 0 0 4.4771 14.1191 0.0000 C 0 0 2.9737 12.3060 0.0000 C 0 0 1.4973 12.5714 0.0000 N 0 0 -0.0001 12.6602 0.0000 C 0 0 -0.0001 13.8602 0.0000 O 0 0 -1.4974 12.5714 0.0000 C 0 0 -1.6794 14.0742 0.0000 C 0 0 -3.0595 14.6638 0.0000 C 0 0 -3.2399 16.1538 0.0000 C 0 0 -4.6201 16.7434 0.0000 N 0 0 -4.8005 18.2333 0.0000 C 0 0 -5.9040 18.7048 0.0000 N 0 0 -3.8406 18.9536 0.0000 N 0 0 -2.9738 12.3060 0.0000 N 0 0 -4.4084 11.8679 0.0000 C 0 0 -4.8262 12.9928 0.0000 O 0 0 -5.7811 11.2632 0.0000 C 0 0 -6.4749 12.6087 0.0000 C 0 0 -7.9740 12.6808 0.0000 C 0 0 -8.5240 13.7474 0.0000 O 0 0 -8.6230 11.6714 0.0000 O 0 0 -7.0727 10.5004 0.0000 N 0 0 -8.2649 9.5902 0.0000 C 0 0 -9.0483 10.4992 0.0000 O 0 0 -9.3412 8.5454 0.0000 C 0 0 -10.4601 9.5650 0.0000 C 0 0 -11.8905 9.1107 0.0000 C 0 0 -12.9998 10.1216 0.0000 S 0 0 -14.1435 9.7583 0.0000 C 0 0 -10.2863 7.3806 0.0000 N 0 0 -11.0870 6.1122 0.0000 C 0 0 -12.1379 6.6916 0.0000 O 0 0 -11.7321 4.7580 0.0000 C 0 0 -13.1360 5.3243 0.0000 C 0 0 -14.3187 4.4003 0.0000 C 0 0 -15.7106 4.9616 0.0000 C 0 0 -16.8933 4.0376 0.0000 N 0 0 -18.2852 4.5990 0.0000 C 0 0 -19.2308 3.8602 0.0000 N 0 0 -18.4525 5.7873 0.0000 N 0 0 -12.2125 3.3370 0.0000 N 0 0 -12.5215 1.8692 0.0000 C 0 0 -13.7083 2.0464 0.0000 O 0 0 -12.6547 0.3751 0.0000 C 0 0 -12.6102 -1.1242 0.0000 N 0 0 -12.3888 -2.6078 0.0000 C 0 0 -13.5630 -2.8550 0.0000 O 0 0 -11.9934 -4.0547 0.0000 C 0 0 -11.4296 -5.4448 0.0000 N 0 0 -10.7054 -6.7584 0.0000 C 0 0 -11.7201 -7.3990 0.0000 O 0 0 -9.8310 -7.9771 0.0000 C 0 0 -11.0046 -8.9332 0.0000 C 0 0 -10.7664 -10.4150 0.0000 C 0 0 -11.9280 -11.3641 0.0000 C 0 0 -11.6870 -12.8446 0.0000 C 0 0 -10.2843 -13.3761 0.0000 C 0 0 -9.1227 -12.4271 0.0000 C 0 0 -9.3637 -10.9466 0.0000 C 0 0 -8.8185 -9.0838 0.0000 N 0 0 -7.6822 -10.0631 0.0000 C 0 0 -8.4104 -11.0169 0.0000 O 0 0 -6.4381 -10.9010 0.0000 C 0 0 -5.1036 -11.5860 0.0000 C 0 0 -3.6975 -12.1083 0.0000 S 0 0 -2.2394 -12.4606 0.0000 S 0 0 -0.7500 -12.6380 0.0000 C 0 0 0.7500 -12.6380 0.0000 C 0 0 2.2395 -12.4606 0.0000 N 0 0 3.6975 -12.1083 0.0000 C 0 0 4.0480 -13.2559 0.0000 O 0 0 5.1037 -11.5860 0.0000 C 0 0 6.4382 -10.9010 0.0000 N 0 0 7.6823 -10.0630 0.0000 C 0 0 8.4104 -11.0169 0.0000 O 0 0 8.8185 -9.0838 0.0000 C 0 0 9.8750 -10.1679 0.0000 C 0 0 11.3298 -9.7991 0.0000 C 0 0 12.1674 -10.6585 0.0000 C 0 0 11.6557 -8.6442 0.0000 C 0 0 9.8310 -7.9770 0.0000 N 0 0 10.7055 -6.7583 0.0000 C 0 0 11.7202 -7.3989 0.0000 O 0 0 11.4296 -5.4447 0.0000 C 0 0 11.9934 -4.0547 0.0000 N 0 0 12.3888 -2.6077 0.0000 C 0 0 13.5630 -2.8549 0.0000 O 0 0 12.6102 -1.1242 0.0000 C 0 0 14.1183 -1.2557 0.0000 C 0 0 14.8069 -0.2729 0.0000 O 0 0 12.6547 0.3752 0.0000 N 0 0 12.5215 1.8693 0.0000 C 0 0 13.7083 2.0464 0.0000 O 0 0 12.2125 3.3371 0.0000 C 0 0 13.6720 3.7389 0.0000 C 0 0 14.0514 5.1910 0.0000 C 0 0 15.4984 5.5894 0.0000 C 0 0 15.8017 6.7504 0.0000 O 0 0 16.3525 4.7464 0.0000 N 0 0 11.7321 4.7581 0.0000 N 0 0 11.0870 6.1123 0.0000 C 0 0 12.1379 6.6916 0.0000 O 0 0 10.2863 7.3807 0.0000 C 0 0 11.2613 8.0802 0.0000 C 0 0 9.3411 8.5455 0.0000 N 0 0 8.2649 9.5903 0.0000 C 0 0 9.0483 10.4993 0.0000 O 0 0 7.0726 10.5005 0.0000 C 0 0 5.7810 11.2633 0.0000 N 0 0 4.4083 11.8680 0.0000 C 0 0 4.8262 12.9929 0.0000 O 0 0 0.8426 -14.1490 0.0000 C 0 0 -0.1582 -14.8111 0.0000 O 0 0 2.1854 -14.8193 0.0000 N 0 0 2.2772 -16.3173 0.0000 C 0 0 1.0238 -17.1429 0.0000 C 0 0 -0.3182 -16.4710 0.0000 C 0 0 -1.3204 -17.1311 0.0000 O 0 0 -0.3892 -15.2731 0.0000 N 0 0 3.6200 -16.9877 0.0000 C 0 0 4.6208 -16.3256 0.0000 O 0 0 3.7118 -18.4857 0.0000 N 0 0 5.0546 -19.1560 0.0000 C 0 0 6.3046 -18.3253 0.0000 C 0 0 6.2299 -17.1277 0.0000 O 0 0 5.1464 -20.6541 0.0000 C 0 0 4.1456 -21.3162 0.0000 O 0 0 6.4892 -21.3244 0.0000 N 0 0 6.5810 -22.8224 0.0000 C 0 0 7.9259 -23.4887 0.0000 C 0 0 9.1758 -22.6580 0.0000 C 0 0 10.5209 -23.3220 0.0000 C 0 0 11.7685 -22.4892 0.0000 C 0 0 11.6711 -20.9924 0.0000 C 0 0 10.3261 -20.3284 0.0000 C 0 0 9.0785 -21.1611 0.0000 C 0 0 5.3302 -23.6517 0.0000 C 0 0 4.2560 -23.1168 0.0000 O 0 0 5.4220 -25.1497 0.0000 N 0 0 4.1711 -25.9791 0.0000 C 0 0 2.8290 -25.3072 0.0000 C 0 0 2.7389 -23.8091 0.0000 C 0 0 1.3968 -23.1373 0.0000 C 0 0 1.3066 -21.6392 0.0000 N 0 0 -0.0354 -20.9673 0.0000 C 0 0 -0.1075 -19.7695 0.0000 N 0 0 -1.0369 -21.6283 0.0000 N 0 0 4.2629 -27.4771 0.0000 C 0 0 5.3370 -28.0120 0.0000 O 0 0 3.0120 -28.3064 0.0000 N 0 0 3.1038 -29.8044 0.0000 C 0 0 1.8529 -30.6337 0.0000 C 0 0 1.9447 -32.1317 0.0000 C 0 0 0.6957 -32.9624 0.0000 C 0 0 0.7905 -34.4594 0.0000 C 0 0 2.1344 -35.1258 0.0000 C 0 0 2.2102 -36.3234 0.0000 O 0 0 3.3834 -34.2952 0.0000 C 0 0 3.2886 -32.7982 0.0000 C 0 0 4.4459 -30.4762 0.0000 C 0 0 4.5180 -31.6741 0.0000 O 0 0 5.4474 -29.8152 0.0000 O 0 0 -7.2054 -12.2060 0.0000 N 0 0 -6.4662 -13.5121 0.0000 C 0 0 -5.2662 -13.5220 0.0000 O 0 0 -7.2269 -14.8059 0.0000 C 0 0 -8.7277 -14.7965 0.0000 C 0 0 -9.3348 -15.8316 0.0000 O 0 0 -6.4876 -16.1120 0.0000 N 0 0 -7.2484 -17.4057 0.0000 C 0 0 -8.4483 -17.3958 0.0000 O 0 0 -6.5091 -18.7119 0.0000 C 0 0 -5.0084 -18.7274 0.0000 C 0 0 -4.4185 -19.7724 0.0000 O 0 0 -7.2698 -20.0056 0.0000 N 0 0 -6.5306 -21.3118 0.0000 C 0 0 -5.3306 -21.3217 0.0000 O 0 0 -7.2913 -22.6055 0.0000 C 0 0 -8.7921 -22.5962 0.0000 C 0 0 -9.5514 -23.8908 0.0000 C 0 0 -11.0522 -23.8815 0.0000 C 0 0 -11.8115 -25.1761 0.0000 N 0 0 -13.3123 -25.1668 0.0000 C 0 0 -13.9194 -26.2019 0.0000 N 0 0 -13.9055 -24.1237 0.0000 N 0 0 -6.5521 -23.9117 0.0000 N 0 0 -7.3128 -25.2054 0.0000 C 0 0 -8.5127 -25.1955 0.0000 O 0 0 -6.5735 -26.5116 0.0000 C 0 0 -5.0728 -26.5270 0.0000 C 0 0 -4.3350 -27.8340 0.0000 C 0 0 -2.8343 -27.8495 0.0000 C 0 0 -2.0965 -29.1564 0.0000 N 0 0 -0.5957 -29.1719 0.0000 C 0 0 -0.0058 -30.2169 0.0000 N 0 0 0.0146 -28.1388 0.0000 N 0 0 -7.3343 -27.8053 0.0000 N 0 0 -6.5950 -29.1114 0.0000 C 0 0 -5.3951 -29.1214 0.0000 O 0 0 -7.3557 -30.4052 0.0000 C 0 0 -8.8565 -30.3959 0.0000 C 0 0 -9.6158 -31.6905 0.0000 C 0 0 -10.8158 -31.6830 0.0000 C 0 0 -9.0226 -32.7336 0.0000 C 0 0 -6.6165 -31.7113 0.0000 N 0 0 -7.3772 -33.0051 0.0000 C 0 0 -8.5772 -32.9952 0.0000 O 0 0 -6.6380 -34.3112 0.0000 C 0 0 -5.4380 -34.3211 0.0000 N 0 0 -7.3987 -35.6050 0.0000 C 0 0 -6.8076 -36.6493 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 9 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 28 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 36 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 58 2 0 58 59 1 0 59 60 2 0 60 61 1 0 61 62 2 0 62 57 1 0 55 63 1 0 63 64 1 0 64 65 2 0 64 66 1 0 66 67 1 0 67 68 1 0 68 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 80 81 1 0 81 82 1 0 81 83 1 0 79 84 1 0 84 85 1 0 85 86 2 0 85 87 1 0 87 88 1 0 88 89 1 0 89 90 2 0 89 91 1 0 91 92 1 0 92 93 1 0 91 94 1 0 94 95 1 0 95 96 2 0 95 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 2 0 100102 1 0 97103 1 0 103104 1 0 104105 2 0 104106 1 0 106107 1 0 106108 1 0 108109 1 0 109110 2 0 109111 1 0 111112 1 0 112113 1 0 113 5 1 0 113114 2 0 71115 1 0 115116 2 0 115117 1 0 117118 1 0 118119 1 0 119120 1 0 120121 2 0 120122 1 0 118123 1 0 123124 2 0 123125 1 0 125126 1 0 126127 1 0 127128 1 0 126129 1 0 129130 2 0 129131 1 0 131132 1 0 132133 1 0 133134 1 0 134135 2 0 135136 1 0 136137 2 0 137138 1 0 138139 2 0 139134 1 0 132140 1 0 140141 2 0 140142 1 0 142143 1 0 143144 1 0 144145 1 0 145146 1 0 146147 1 0 147148 2 3 148149 1 0 148150 1 0 143151 1 0 151152 2 0 151153 1 0 153154 1 0 154155 1 0 155156 1 0 156157 2 0 157158 1 0 158159 2 0 159160 1 0 159161 1 0 161162 2 0 162156 1 0 154163 1 0 163164 2 0 163165 1 0 66166 1 0 166167 1 0 167168 2 0 167169 1 0 169170 1 0 170171 1 0 169172 1 0 172173 1 0 173174 2 0 173175 1 0 175176 1 0 176177 1 0 175178 1 0 178179 1 0 179180 2 0 179181 1 0 181182 1 0 182183 1 0 183184 1 0 184185 1 0 185186 2 3 186187 1 0 186188 1 0 181189 1 0 189190 1 0 190191 2 0 190192 1 0 192193 1 0 193194 1 0 194195 1 0 195196 1 0 196197 2 3 197198 1 0 197199 1 0 192200 1 0 200201 1 0 201202 2 0 201203 1 0 203204 1 0 204205 1 0 205206 1 0 205207 1 0 203208 1 0 208209 1 0 209210 2 0 209211 1 0 211212 1 0 211213 1 0 213214 1 0 M END > CCC(C)C1NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)C(Cc2ccccc2)NC(=O)C(CSSCC(NC(=O)CNC(=O)C(CC(C)C)NC(=O)CNC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)CNC1=O )C(=O)NC(CC(=O)N)C(=O)NC(CO)C(=O)NC(Cc3ccccc3)C(=O)NC(CCCN=C(N)N)C(=O)NC(Cc4ccc(O)cc4)C(=O)O)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(CCCN=C(N)N)NC(=O)C(CCCN=C(N)N)NC(=O)C(CC(C)C)NC(=O)C(N)CO > 89213-87-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 3080.44381 > CV1 $$$$ SciTegic02060916132D 4 4 0 0 0 0 999 V2000 0.0000 -1.0607 0.0000 C 0 0 1.0607 0.0000 0.0000 C 0 0 0.0000 1.0607 0.0000 O 0 0 -1.0607 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 1 1 0 M END > C1COC1 > 503-30-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 58.07914 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 C 0 0 -5.2057 5.9989 0.0000 N 0 0 -6.5026 5.2436 0.0000 C 0 0 -6.4988 4.0436 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 C 0 0 -3.9017 -3.7496 0.0000 O 0 0 -3.9048 -5.2504 0.0000 C 0 0 -2.8666 -5.8522 0.0000 O 0 0 -5.2057 -5.9989 0.0000 C 0 0 -5.3487 -7.4793 0.0000 O 0 0 -6.8170 -7.7861 0.0000 C 0 0 -7.5625 -6.4844 0.0000 C 0 0 -6.5549 -5.3732 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 17 2 0 12 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 31 2 0 30 32 1 0 32 9 1 0 32 22 2 0 M END > CCN(CC)CCNc1ccc(COC(=O)c2occc2)c3Sc4ccccc4C(=O)c13 > 50283-78-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 450.54994 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > ClCC(=C)Cl > 78-88-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 110.96986 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.8199 -2.7299 0.0000 C 0 0 -5.7516 -2.1835 0.0000 O 0 0 -5.6744 -0.6846 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -3.0612 3.3275 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 4.2570 0.6353 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 8 1 0 19 20 2 3 20 4 1 0 18 21 2 0 21 10 1 0 21 14 1 0 M END > COCC1CN(C)C2Cc3cn(C)c4cccc(C2=C1)c34 > 87633-43-0 > CCRIS > 1 > . > GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992 > 0 > 0 > 0 > 0 > 282.38007 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 5.2000 -1.2000 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 2 8 1 0 8 9 1 0 8 10 1 0 M END > CC(CCN(C)C)N(C)C > NOCAS_M358 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 144.25779 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > OC(=O)CCC(=O)Nc1cc(Cl)cc(Cl)c1 > 53219-95-7 > CCRIS > 0 > . > RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987 > 0 > 0 > 0 > 0 > 262.08936 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 N 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 M END > CN(C)C=Nc1ccc(Cl)cc1C > 6164-98-3 > CCRIS > 0 > CLPHENAMD > SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985 > 0 > 0 > 0 > 0 > 196.67662 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 M END > Cc1c(cccc1N(=O)O)N=O > 143922-95-6 > CCRIS > 0 > . > SAYAMA,M, INOUE,M, MORI,MA, MARUYAMA,Y AND KOZUKA,H, BACTERIALMETABOLISM OF 2,6-DINITROTOLUENE WITH SALMONELLA TYPHIMURIUM AND MUTAGENICITY OFTHE METABOLITES OF 2,6-DINITROTOLUENE AND RELATED COMPOUND S, XENOBIOTICA 22(6):633-640, 1992 > 0 > 0 > 0 > 0 > 168.15002 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.4939 0.7411 0.0000 N 0 0 -6.4903 -0.4589 0.0000 O 0 0 -7.5351 1.3377 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > Nc1ccc(cc1N(=O)O)c2ccc(N)c(c2)N(=O)O > 6271-79-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 278.26395 > CV4 $$$$ SciTegic02060916132D 58 64 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2722 -3.5199 0.0000 O 0 0 4.5730 -4.2685 0.0000 C 0 0 4.5783 -5.7685 0.0000 C 0 0 5.8799 -6.5140 0.0000 C 0 0 7.1763 -5.7595 0.0000 C 0 0 8.4802 -6.5027 0.0000 O 0 0 9.7763 -5.7460 0.0000 C 0 0 11.0805 -6.4869 0.0000 C 0 0 12.3744 -5.7279 0.0000 C 0 0 13.4177 -6.3207 0.0000 O 0 0 12.3640 -4.2280 0.0000 C 0 0 13.6570 -3.4659 0.0000 O 0 0 13.6444 -1.9652 0.0000 C 0 0 14.9356 -1.2016 0.0000 C 0 0 14.9200 0.2983 0.0000 C 0 0 13.6133 1.0348 0.0000 C 0 0 13.6008 2.2347 0.0000 O 0 0 12.3221 0.2713 0.0000 C 0 0 11.2767 0.8605 0.0000 C 0 0 12.3377 -1.2286 0.0000 O 0 0 11.0598 -3.4870 0.0000 C 0 0 11.0515 -2.2870 0.0000 C 0 0 9.7660 -4.2460 0.0000 O 0 0 7.1711 -4.2595 0.0000 C 0 0 8.2083 -3.6559 0.0000 C 0 0 5.8695 -3.5140 0.0000 O 0 0 5.8820 -8.0148 0.0000 N 0 0 4.8440 -8.6169 0.0000 C 0 0 6.9222 -8.6130 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 24 26 1 0 26 19 1 0 17 27 1 0 27 28 1 0 27 29 1 0 29 13 1 0 11 30 1 0 30 31 1 0 30 32 1 0 32 8 1 0 10 33 1 0 33 34 1 0 33 35 1 0 6 36 1 0 36 37 2 0 37 38 1 0 37 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 42 43 2 0 43 44 1 0 43 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 42 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 39 2 0 51 52 1 0 52 53 2 0 53 36 1 0 53 54 1 0 54 3 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 1 0 M END > CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)cccc7C(=O)c6cc5C1C(=O)OC > 57576-44-0 > CCRIS > 1 > . > THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURI UM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986 > 0 > 1 > 0 > 1 > 811.86792 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 2 0 7 2 1 0 M END > Nc1n[nH]c(N)n1 > 1455-77-2 > VITIC > 0 > GUANAZOLE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 99.09459 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc2cc3ccccc3nc2c1 > 581-29-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 194.2319 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 4.3558 -3.5165 0.0000 C 0 0 3.3133 -2.9221 0.0000 C 0 0 3.3044 -1.4214 0.0000 N 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.9056 1.5859 0.0000 C 0 0 6.9440 0.9844 0.0000 O 0 0 5.9077 2.7859 0.0000 O 0 0 3.3044 1.5915 0.0000 C 0 0 3.3068 2.7915 0.0000 O 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 2 0 17 18 1 0 18 19 2 0 19 3 1 0 19 11 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2cc3OCOc3cc12 > 14698-29-4 > EPA1 > 1 > OXOLINHCL;OXOLINATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 261.23014 > CV2 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 2.4694 -2.5190 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 3.7372 0.8244 0.0000 N 0 0 3.7372 -0.6045 0.0000 N 0 0 5.0387 -1.3529 0.0000 N 0 0 6.3375 -0.6009 0.0000 C 0 0 7.6387 -1.3489 0.0000 C 0 0 8.9379 -0.5992 0.0000 C 0 0 10.2368 -1.3494 0.0000 C 0 0 10.2366 -2.8494 0.0000 C 0 0 8.9374 -3.5992 0.0000 C 0 0 7.6385 -2.8490 0.0000 C 0 0 11.5361 -3.6000 0.0000 C 0 0 12.8366 -2.8524 0.0000 C 0 0 14.1343 -3.6047 0.0000 C 0 0 14.1317 -5.1047 0.0000 C 0 0 12.8313 -5.8524 0.0000 C 0 0 11.5336 -5.1001 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 2 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > Oc1c2nc3ccccc3c2nnn1N=Cc4ccc(cc4)c5ccccc5 > 135086-90-7 > CCRIS > 0 > . > GARCIA,E, LOPEZ-DE-CERAIN,A, MARTINEZ-MERINO,V AND MONGE,A,QUANTITATIVE STRUCTURE-MUTAGENIC ACTIVITY RELATIONSHIPS OF TRIAZINOINDOLEDERIVATIVES, MUTAT. RES. 268(1):1-9, 1992 & GARCIA,E, LOPEZ-DE-CERAI N,A,GULLON,A, ARRARAS,JA AND MONGE,A, BACTERIAL MUTAGENIC EVALUATION OF A SERIES OF4'-SUBSTITUTED DERIVATIVES OF3-BENZYLIDENAMINO-5H-1,2,3-TRIAZIN[5,4-B]INDOL-4-ONE, MUTAGENESIS 7(1):31-35,1992 > 0 > 0 > 0 > 0 > 365.3874 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > CCCCCCCCCC > 124-18-5 > VITIC > 0 > DR9503830 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 142.28168 > CV4 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 3.6903 8.0763 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 1.6121 8.0920 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 19 22 1 0 22 23 2 0 22 24 1 0 M END > CN(C)CCCNc1c2ccccc2nc3ccc(cc13)N(=O)O > 6237-22-5 > CCRIS > 1 > C-264 > FERGUSON,LR, TURNER,PM AND DENNY,WA, MUTAGENICITY OF NITRACRINEANALOGUES IN SALMONELLA TYPHIMURIUM. MUTATIONAL SPECIFICITY AND ACTIVATION BYBACTERIAL ENZYMES AND RAT-LIVER S9 MUTAT. RES. 187(1):1-9, 1 987 > 0 > 1 > 0 > 0 > 326.39288 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.5870 -3.7544 0.0000 C 0 0 -3.6288 -3.1588 0.0000 C 0 0 -2.5812 -5.2552 0.0000 C 0 0 -3.8775 -6.0115 0.0000 C 0 0 -3.8717 -7.5123 0.0000 C 0 0 -4.9082 -8.1170 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 5 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 3 1 0 M END > COc1cc(NC(C)CCCN)c2ncccc2c1 > NOCAS_M71 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 259.34674 > CV2 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 N 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -3.6454 8.1002 0.0000 O 0 0 -1.3071 8.2503 0.0000 N 0 0 -1.3040 9.7511 0.0000 C 0 0 -0.0032 10.4997 0.0000 N 0 0 0.0020 11.9998 0.0000 C 0 0 1.3036 12.7453 0.0000 C 0 0 2.6001 11.9908 0.0000 O 0 0 2.5949 10.4908 0.0000 C 0 0 1.2933 9.7453 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 1.0312 8.1004 0.0000 O 0 0 -0.0080 6.0003 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0031 -3.0008 0.0000 C 0 0 1.3039 -3.7494 0.0000 N 0 0 1.3092 -5.2494 0.0000 C 0 0 2.6108 -5.9949 0.0000 C 0 0 3.9073 -5.2404 0.0000 O 0 0 3.9021 -3.7404 0.0000 C 0 0 2.6004 -2.9949 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 7 1 0 4 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 2 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 27 1 0 M END > O=C1CN(CCN2CC(=O)N(CN3CCOCC3)C(=O)C2)CC(=O)N1CN4CCOCC4 > 74550-97-3 > EPA1 > 1 > BIMOLANE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 452.50467 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 2 1 0 11 12 1 0 M END > ClC1C(Br)C(Br)C(Br)C(Br)C1Br > 87-84-3 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992 > 0 > 0 > 0 > 1 > 513.08484 > CV3 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 N 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.2393 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > NCCNCCNCCNCCNCCN > 4067-16-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 232.36952 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8552 -0.6517 0.0000 O 0 0 1.6852 -0.3846 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 M END > O=C1CCCCCO1 > 502-44-3 > VITIC > 0 > DR0036971;POLYLACCA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 114.14239 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Oc1cccc(Cl)c1 > 108-43-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.5563 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 3.8917 2.2500 0.0000 O 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 3 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > Cc1c2C3OC3c4ccccc4c2c(C)c5ccccc15 > 39834-38-3 > CCRIS > 1 > . > GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994 > 1 > 1 > 0 > 1 > TRAIN > 272.34043 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 M END > Oc1cc2OCOc2cc1N=O > 73077-95-9 > CCRIS > 1 > . > KIKUGAWA,K, HIRAMOTO,K, OJIMA,N, NI-IYAMA,H AND KATO,T, MUTAGENICITYAND DNA STRAND BREAKING ACTIVITY OF NITROSOSESAMOL DERIVED FROM SESAMOL,YUKAGAKU 44(12):1041-1049, 1995 > 0 > 0 > 0 > 1 > 167.1189 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 S 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > NC(=S)Nc1ccccc1 > 103-85-5 > VITIC > 0 > PHENYLTHU > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 152.21682 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 M END > NCc1cccc(CN)c1 > 1477-55-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.19428 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > NCc1ccc(CN)cc1 > 539-48-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.19428 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 0.2552 -3.1461 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 M END > CCCCCC(=Cc1ccccc1)C=O > 122-40-7 > CCRIS > 0 > . > FUJITA,H AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVES WITHSALMONELLA TYPHIMURIUM TA97 AND TA102. II., KENKYU NENPO - TOKYO-TORITSU EISEIKENKYUSHO 38:423-430, 1987 > 0 > 0 > 0 > 1 > 202.29212 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 M END > OCCN(CC(=O)O)N=O > 80556-89-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 148.11732 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -5.4839 -0.1718 0.0000 F 0 0 -4.4400 0.4200 0.0000 C 0 0 -4.4400 1.8900 0.0000 C 0 0 -3.1700 2.6100 0.0000 C 0 0 -1.9000 1.8700 0.0000 C 0 0 -1.9000 0.3800 0.0000 C 0 0 -0.6300 -0.3800 0.0000 C 0 0 -0.6300 -1.8300 0.0000 C 0 0 -1.9000 -2.5400 0.0000 C 0 0 -3.1700 -1.8100 0.0000 C 0 0 -3.1700 -0.3400 0.0000 C 0 0 1.9000 -1.8300 0.0000 C 0 0 3.1700 -2.5400 0.0000 C 0 0 4.4400 -1.8300 0.0000 C 0 0 4.4400 -0.3800 0.0000 C 0 0 3.1700 0.3300 0.0000 C 0 0 3.1700 1.7800 0.0000 C 0 0 1.9000 2.5000 0.0000 C 0 0 0.6300 1.7800 0.0000 C 0 0 0.6300 0.3300 0.0000 C 0 0 1.9000 -0.3800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 7 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Fc1cccc2c3c(ccc12)c4cccc5cccc3c45 > 129286-37-9 > CCRIS > 1 > . > WEYLAND,EH, HE,ZM, GHODRATI,F, WU,Y, MARSHALL,MV AND LAVOIE,EJ, EFFECTOF FLUORINE SUBSTITUTION ON BENZO[J]FLUORANTHENE GENOTOXICITY, CHEM.- BIOL.INTERACT. 84(1):37-53, 1992 > 0 > 1 > 0 > 0 > 270.29974 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 4.9298 -5.8604 0.0000 C 0 0 3.8917 -5.2586 0.0000 N 0 0 2.8516 -5.8570 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CN(C)CCC(c1ccc(Cl)cc1)c2ccccn2 > 113-92-8 > VITIC > 0 > CLPHENAMN;CHLOROPMA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 274.78846 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3092 -5.2494 0.0000 C 0 0 2.6108 -5.9949 0.0000 C 0 0 2.6150 -7.1949 0.0000 Cl 0 0 3.9073 -5.2404 0.0000 N 0 0 3.9021 -3.7404 0.0000 C 0 0 5.1977 -2.9829 0.0000 S 0 0 5.1903 -1.4820 0.0000 C 0 0 6.4859 -0.7245 0.0000 C 0 0 7.5283 -1.3191 0.0000 O 0 0 6.4786 0.7763 0.0000 N 0 0 7.7742 1.5339 0.0000 C 0 0 7.7669 3.0347 0.0000 C 0 0 8.8028 3.6404 0.0000 O 0 0 2.6004 -2.9949 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 15 24 2 0 24 10 1 0 M END > Cc1cccc(C)c1Nc2cc(Cl)nc(SCC(=O)NCCO)n2 > 65089-17-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 366.86565 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 1 0 9 10 2 0 10 2 1 0 10 11 1 0 M END > Oc1ccc(CC=C)cc1O > 1126-61-0 > CCRIS > 1 > HOCHAVICO > LEE-CHEN,SF, CHEN,CL, HO,LY, HSU,PC, CHANG,JT, SUN,CM, CHI,CW ANDLIU,TY, ROLE OF OXIDATIVE DNA DAMAGE IN HYDROXYCHAVICOL-INDUCED GENOTOXICITY,MUTAGENESIS 11(5):519-523, 1996 > 0 > 0 > 0 > 0 > 150.1745 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 M END > CC(C)OC(=O)CCl > 105-48-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 136.57675 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 2 1 0 M END > Cc1nc2ccc(Cl)cc2[nH]1 > 2818-69-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 166.60757 > TRAIN $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Oc1ccccc1 > 108-95-2 > VITIC > 0 > PHENOL;PHENOLANA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 94.11124 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.6432 -2.0994 0.0000 C 0 0 2.6031 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 3 7 1 0 7 8 2 0 7 9 1 0 M END > CCC(C(C)O)N(=O)O > NOCAS_M489 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.16161 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.6388 -2.1014 0.0000 O 0 0 2.6000 -1.5007 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.2732 -0.7619 0.0000 C 0 0 0.4081 -0.2604 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.4338 0.2503 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > OCC(CO)(CBr)CBr > 3296-90-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 261.9397 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 7 11 1 0 11 12 2 0 11 13 1 0 M END > Nc1nc2ccc(cc2s1)N(=O)O > 6285-57-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 197.21438 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 S 0 0 3.0890 -4.7091 0.0000 O 0 0 2.5992 -5.8044 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > CCS(=O)(=O)CCn1c(C)ncc1N(=O)O > 19387-91-8 > CCRIS > 1 > TINIDAZOL > ESPINOSA-AGUIRRE,JJ, DE LA TORRE,RA, LARES-ASSEFF,I, RUBIO,J,DORADO,V, WONG,M AND HERNANDEZ,JM, BACTERIAL MUTAGENS IN THE URINE OF PATIENTSUNDER TINIDAZOLE TREATMENT, MUTAT. RES. 359(2):133-140, 1996 > 0 > 0 > 0 > 0 > 249.28739 > CV5 $$$$ SciTegic02060916132D 39 41 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 O 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -0.2721 5.8530 0.0000 O 0 0 -2.6108 5.9949 0.0000 C 0 0 -2.6191 7.4957 0.0000 O 0 0 -3.9225 8.2398 0.0000 C 0 0 -5.2164 7.4808 0.0000 C 0 0 -6.5206 8.2218 0.0000 C 0 0 -7.8136 7.4598 0.0000 C 0 0 -7.8036 6.2598 0.0000 N 0 0 -6.5310 9.7218 0.0000 C 0 0 -7.5744 10.3146 0.0000 O 0 0 -5.2372 10.4807 0.0000 C 0 0 -5.2455 11.6807 0.0000 O 0 0 -3.9330 9.7398 0.0000 C 0 0 -2.8980 10.3470 0.0000 O 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -2.5984 1.4941 0.0000 N 0 0 -3.8966 0.7411 0.0000 C 0 0 -4.9369 1.3393 0.0000 O 0 0 -3.8946 -0.7598 0.0000 C 0 0 -2.8543 -1.3580 0.0000 O 0 0 -5.1928 -1.5128 0.0000 C 0 0 -5.1912 -2.7128 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 3 1 0 9 10 1 0 9 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 18 1 0 27 28 1 0 16 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 13 1 0 32 33 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 M END > CNC1C(O)C(CCC1(C)O)OC2C(O)C(OC3CC(CN)C(O)C(O)C3O)C(N)CC2NC(=O)C(O)CN > 58152-03-7 > CCRIS > 0 > . > OYAIDE,K, SONO,A, KOBAYASHI,Y AND YAMAMOTO,H, MUTATION FREQUENCY TESTFOR ISEPAMICIN (HAPA-B), JPN. J. ANTIBIOT. 39(12):3349-3352, 1986 > 0 > 0 > 0 > 0 > 565.65748 > CV4 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -3.9014 3.7484 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -1.3042 3.7556 0.0000 N 0 0 -1.3079 4.9556 0.0000 O 0 0 -0.2630 3.1591 0.0000 O 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4989 4.9473 0.0000 O 0 0 -7.5380 3.1475 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 13 19 1 0 19 20 2 0 19 21 1 0 M END > ON(=O)c1ccc(cc1)c2ccc(cc2N(=O)O)N(=O)O > 36712-34-2 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 1 > 0 > 0 > 295.24811 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 N 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 12 1 0 M END > Cc1ccc(cc1N)N=N(O)c2ccc(C)c(N)c2 > 5857-92-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 258.31891 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 3 0 M END > OCc1ccc(cc1)C#N > 874-89-5 > CCRIS > 0 > . > BALL,JC, FOXALL-VANAKEN,S AND JENSEN,TE, MUTAGENICITY STUDIES OFP-SUBSTITUTED BENZYL DERIVATIVES IN THE AMES SALMONELLA PLATE-INCORPORATIONASSAY, MUTAT. RES. 138(2-3):145-151, 1984 > 0 > 0 > 0 > 0 > 133.14728 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > CCc1ccc(C)nc1 > 104-90-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 121.17964 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 6.7073 -8.8766 0.0000 O 0 0 5.5329 -8.6298 0.0000 N 0 0 4.7323 -9.5237 0.0000 O 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 10 2 0 18 13 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > ON(=O)c1ccc(C=Nc2snc3ccccc23)cc1 > 60877-99-8 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 285.32104 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 3.0410 -2.3153 0.0000 N 0 0 3.0274 -3.5152 0.0000 O 0 0 4.0871 -1.7275 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2c(c1)cc(c3ccccc23)N(=O)O > 159092-70-3 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25608 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -5.1981 1.4978 0.0000 C 0 0 -6.2364 0.8963 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 4 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 3 1 0 21 10 2 0 M END > COc1c(C=O)c(O)cc2C(=O)c3ccccc3C(=O)c12 > 477-84-9 > CCRIS > 0 > DAMNACANT > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 0 > 282.24759 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > ON(=O)C=Cc1ccccc1 > 102-96-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 151.16256 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 4 1 0 M END > CC(=C)C1CC=C(C)C(=O)C1 > 2244-16-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.21756 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 P 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 -4.9371 0.1435 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 7.7928 -6.0048 0.0000 O 0 0 9.0914 -5.2526 0.0000 P 0 0 10.1319 -5.8505 0.0000 O 0 0 9.0894 -4.0526 0.0000 O 0 0 10.1296 -4.6507 0.0000 O 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 12 15 1 0 10 16 1 0 16 17 2 0 17 7 1 0 3 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 23 26 1 0 21 27 1 0 27 28 2 0 28 18 1 0 M END > CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c2ccc(OP(=O)(O)O)cc2 > 522-40-7 > CCRIS > 0 > FOSFESTRO;FOSFESTET > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 428.31 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0744 2.3697 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 0.0024 -3.9168 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 2 1 0 21 12 1 0 M END > Cc1c2ccccc2c(CO)c3ccc4ccccc4c13 > 568-75-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 272.34044 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 F 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 2 0 15 2 1 0 M END > Fc1cnc2c(ccc3ccccc23)c1 > 163275-57-8 > CCRIS > 0 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 0 > 197.20772 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.6729 -8.5142 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 2 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > CCOC(=O)C=Cc1oc(cc1)N(=O)O > 1874-12-0 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 213.18734 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 1.2327 5.1147 0.0000 C 0 0 2.4327 5.1232 0.0000 C 0 0 3.0250 6.1668 0.0000 O 0 0 3.1918 3.8285 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 7 1 0 17 18 1 0 18 5 1 0 18 19 1 0 M END > CC(=O)Nc1nc2c3cccnc3cc(C)c2n1C > 114480-41-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 254.28715 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 M END > OC(CCl)CCl > 96-23-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 128.98514 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -5.9820 4.4060 0.0000 N 0 0 -5.5014 3.3065 0.0000 C 0 0 -6.2601 2.0125 0.0000 C 0 0 -5.2640 0.8910 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -4.0363 2.9847 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 F 0 0 1.2964 2.9980 0.0000 C 0 0 -0.0039 3.7460 0.0000 C 0 0 -0.0063 5.2460 0.0000 C 0 0 1.2915 5.9981 0.0000 C 0 0 1.2895 7.1981 0.0000 F 0 0 2.5918 5.2503 0.0000 C 0 0 2.5942 3.7503 0.0000 C 0 0 3.6345 3.1520 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 2 0 16 18 1 0 18 9 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 21 1 0 10 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 28 29 1 0 M END > NC1CCN(C1)c2nc3N(C=C(C(=O)O)C(=O)c3cc2F)c4ccc(F)cc4F > 100490-36-6 > CCRIS > 1 > A-60969;PROTOSUFL;TOSYFTOSY > MAMBER,SW, KOLEK,B, BROOKSHIRE,KW, BONNER,DP AND FUNG-TOMC,J, ACTIVITYOF QUINOLONES IN THE AMES SALMONELLA TA102 MUTAGENICITY TEST AND OTHER BACTERIALGENOTOXICITY ASSAYS, ANTIMICROB. AGENTS CHEMOTHER. 37(2):213-217,1993 > 0 > 0 > 0 > 1 > 404.3426 > CV3 $$$$ SciTegic02060916132D 41 44 0 0 0 0 999 V2000 21.8918 7.8721 0.0000 C 0 0 20.8457 7.2841 0.0000 C 0 0 19.5542 8.0486 0.0000 C 0 0 18.2459 7.3132 0.0000 C 0 0 16.9544 8.0777 0.0000 C 0 0 15.6461 7.3423 0.0000 C 0 0 14.3546 8.1068 0.0000 C 0 0 13.0463 7.3714 0.0000 C 0 0 11.7548 8.1359 0.0000 C 0 0 10.4465 7.4005 0.0000 C 0 0 10.4331 6.2006 0.0000 O 0 0 9.1550 8.1650 0.0000 O 0 0 7.8467 7.4296 0.0000 C 0 0 6.5551 8.1941 0.0000 C 0 0 5.2468 7.4587 0.0000 N 0 0 3.9549 8.2209 0.0000 C 0 0 2.6489 7.4832 0.0000 C 0 0 2.6346 5.9832 0.0000 N 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1965 1.5005 0.0000 C 0 0 6.2361 0.9011 0.0000 F 0 0 5.1961 2.7005 0.0000 F 0 0 6.2355 2.1010 0.0000 F 0 0 3.9266 5.2210 0.0000 C 0 0 5.2327 5.9587 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 22 1 0 35 30 1 0 33 36 1 0 36 37 1 0 36 38 1 0 36 39 1 0 18 40 1 0 40 41 1 0 41 15 1 0 M END > CCCCCCCCCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1 > 5002-47-1 > EPA1 > 0 > FLUPHEDEC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 591.77086 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CCCC(=O)Cl > 141-75-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 106.55078 > CV2 $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 -5.2638 -1.4394 0.0000 C 0 0 -5.3079 -0.2402 0.0000 O 0 0 -4.0500 0.5500 0.0000 C 0 0 -4.0500 1.9800 0.0000 C 0 0 -5.0568 2.6330 0.0000 Cl 0 0 -2.9400 2.7000 0.0000 C 0 0 -1.8400 1.9800 0.0000 C 0 0 -1.8400 0.5500 0.0000 C 0 0 -0.7300 -0.1500 0.0000 N 0 0 -0.7300 -1.3500 0.0000 C 0 0 0.3500 0.5500 0.0000 C 0 0 1.4500 -0.1500 0.0000 N 0 0 1.4500 -1.6800 0.0000 C 0 0 0.4460 -2.3372 0.0000 O 0 0 2.5700 -2.4000 0.0000 C 0 0 2.5700 -3.6000 0.0000 C 0 0 1.9500 -1.2700 0.0000 S 0 0 3.3000 -0.5600 0.0000 S 0 0 2.5700 0.5500 0.0000 C 0 0 2.5700 1.9800 0.0000 C 0 0 3.5740 2.6372 0.0000 O 0 0 0.3500 1.9800 0.0000 C 0 0 0.3500 3.1800 0.0000 O 0 0 3.6700 -0.1500 0.0000 C 0 0 4.6850 0.4901 0.0000 O 0 0 3.6700 -1.6800 0.0000 N 0 0 4.6768 -2.3330 0.0000 C 0 0 -2.9400 -0.1500 0.0000 C 0 0 -2.9403 -1.6543 0.0000 O 0 0 -3.9793 -2.2548 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 12 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 7 1 0 22 11 1 0 22 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 26 15 1 0 26 27 1 0 8 28 2 0 28 3 1 0 28 29 1 0 29 30 1 0 M END > COc1c(Cl)cc2c(N(C)C3N4C(=O)C5(C)SSC4(C(O)C23O)C(=O)N5C)c1OC > 1456-55-9 > CCRIS > 0 > . > FERGUSON,LR, BERRIMAN,J, PEARSON,A, MUNDAY,R, FOWKE,EA AND TOWERS,NR,IN VITRO AND IN VIVO MUTAGENICITY STUDIES ON SPORIDESMIN, THE TOXIN ASSOCIATEDWITH FACIAL ECZEMA IN RUMINANTS, MUTAT. RES. 268(2):1 99-210, 1992 > 0 > 0 > 0 > 0 > 473.95089 > CV1 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 14.0386 -0.8781 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0933 0.7644 0.0000 C 0 0 8.0521 1.3611 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 M END > CCCCC(CC)COC(=O)COc1ccc(Cl)cc1Cl > 1928-43-4 > CCRIS > 0 > . > CHARLES,JM CUNNY,HC WILSON,RD BUS,JS LAWLOR,TE CIFONE,MA FELLOWS,M ANDGOLAPUDI,B, AMES ASSAYS AND UNSCHEDULED DNA SYNTHESIS ASSAYS ON2,4-DICHLOROPHENOXYACETIC ACID AND ITS DERIVATIVES, MUTAT. RES. 444 (1):207-216,1999 > 0 > 0 > 0 > 0 > 333.25008 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 S 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 2 1 0 M END > Nc1nnc(S)s1 > 2349-67-9 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y95 > 0 > 0 > 0 > 0 > 133.19531 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CC(C)(C)c1cc(ccc1N(=O)O)c2ccccc2 > 70634-28-5 > CCRIS > 0 > . > HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001 > 0 > 0 > 0 > 0 > 257.32756 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 C 0 0 4.6873 -4.3927 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 6 9 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > CN1N(C(=O)C(=C1C)N)c2ccccc2 > 83-07-8 > EPA3 > 0 > AMINOANTI;AMINOPHEB > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 203.24042 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > OC(O)C(Cl)(Cl)Cl > 302-17-0 > VITIC > 1 > CHLORALHY > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 165.40302 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 N 0 0 5.5870 4.6698 0.0000 C 0 0 5.9614 5.8100 0.0000 O 0 0 6.3875 3.7758 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 9 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc2[nH]cc(CCNC(=O)C)c2c1 > 73-31-4 > EPA1 > 0 > MELATONIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 232.27834 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 M END > CC(=O)CN(CC(=O)C)N=O > 60599-38-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 158.15519 > CV5 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -2.3085 -9.9832 0.0000 O 0 0 -2.4859 -8.7964 0.0000 N 0 0 -3.6025 -8.3569 0.0000 O 0 0 -1.3110 -7.8624 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 10 1 0 23 18 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > ON(=O)c1ccc(CN2C3C2c4ccccc4c5ccccc35)cc1 > 126371-00-4 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > -1 > 0 > 0 > 330.37982 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 Cl 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 6 2 0 15 9 1 0 M END > ClCC(=O)Nc1snc2ccc(Cl)cc12 > 91991-19-4 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 261.12774 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 M END > Cn1ccnc1S > 60-56-0 > EPA2 > 0 > THIAMAZOL > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 114.16884 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 4.0330 -4.0684 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 7 1 0 9 13 1 0 13 14 2 0 13 15 1 0 M END > OCCc1c[nH]c2cc(ccc12)N(=O)O > 120302-30-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 208.21388 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 -0.7500 0.0000 C 0 0 5.2000 -1.5000 0.0000 C 0 0 6.2394 -0.9003 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 3 0 4 5 1 0 5 6 1 0 M END > OCC#CCO > 110-65-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 86.08923 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > OC(=O)CCc1ccccc1 > 501-52-0 > EPA1 > 0 > HYDROCINN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 150.1745 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.5075 1.7075 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 17 1 0 17 6 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > O=Nc1ccc2ccc3cccc4ccc1c2c34 > 86674-51-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 231.24876 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2385 0.8914 0.0000 O 0 0 -3.9026 2.2040 0.0000 O 0 0 -3.9055 3.7040 0.0000 C 0 0 -5.2060 4.4515 0.0000 C 0 0 -5.2082 5.6515 0.0000 O 0 0 -6.5036 3.6990 0.0000 C 0 0 -7.5439 4.2970 0.0000 O 0 0 -6.5007 2.1990 0.0000 C 0 0 -7.5314 1.5844 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 8 1 0 16 17 1 0 5 18 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc(NCC2(O)OCC(O)C(O)C2O)cc1 > 90866-04-9 > CCRIS > 0 > . > PIGNATELLI,B, MALAVEILLE,C, FRIESEN,M, HAUTEFEUILLE,A AND BARTSCH,H,SYNTHESIS, STRUCTURE-ACTIVITY RELATIONSHIPS AND A REACTION MECHANISM FORMUTAGENIC N-NITROSO DERIVATIVES OF GLYCOSYLAMINES AND AMADOR I COMPOUNDS - MODELSUBSTANCES FOR N-NITROSATED EARLY MAILLARD REACTION PRODUCTS, FOOD CHEM.TOXICOL. 25(9):669-680, 1987 > 0 > 0 > 0 > 0 > 269.29366 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 M END > CCN(C)N=O > 10595-95-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 88.10842 > CV2 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 C 0 0 15.5999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > CC(C)COC(=O)CCCCC(=O)OCC(C)C > 141-04-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 258.35384 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M END > OC(=O)c1cc(O)nc(O)n1 > 65-86-1 > EPA3 > 0 > CAOROTATE;CHOLINEOR;DEANOOROT;FERROUSOR;LIOROTATE;LYSINOROT;MGOROTATE;ORAZAMIDE;OROTATE;OROTATEME;K-OROTATE;ZNOROTATE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 156.09625 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -8.5406 -0.4135 0.0000 C 0 0 -9.8420 -1.1611 0.0000 O 0 0 -11.1406 -0.4088 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -13.8628 -1.1107 0.0000 C 0 0 -13.1128 -2.4097 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 1 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 M END > C(CCOCC1CO1)COCC2CO2 > NOCAS_M70 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 202.24752 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.9300 -3.7369 0.0000 C 0 0 -5.6094 -4.9856 0.0000 C 0 0 -6.3505 -3.6815 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 9 15 1 0 15 16 2 0 16 3 1 0 16 6 1 0 M END > COc1nsc2ccc(OCC3CO3)cc12 > 148193-34-4 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 1 > 237.27494 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 1 0 M END > CCN=N(O)CC > 16301-26-1 > CCRIS > 0 > . > LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985 > 0 > 0 > 0 > 0 > 104.15088 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Cl 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 7 2 0 16 10 1 0 M END > CCCC(=O)Nc1snc2ccc(Cl)cc12 > 91991-21-8 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 254.73584 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 F 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 F 0 0 3.6377 -2.1009 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 M END > FC(F)(F)c1cccc(Cl)c1 > 98-15-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.55486 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CC(C)c1cc(N)cc(c1N)N(=O)O > 155379-81-0 > CCRIS > 0 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 197.2343 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > ON(=O)c1cccc(c1)C(=O)Cl > 121-90-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 187.58044 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 C 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.6688 -3.5878 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 5 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 3 1 0 14 10 2 0 M END > COc1cc(CC=C)cc2OCOc12 > 607-91-0 > VITIC > 0 > MYRISTICI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 192.21118 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 S 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.9043 -5.2443 0.0000 C 0 0 -5.2060 -5.9898 0.0000 C 0 0 -5.2111 -7.4898 0.0000 C 0 0 -3.9147 -8.2443 0.0000 C 0 0 -2.6131 -7.4988 0.0000 C 0 0 -1.5759 -8.1024 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 M END > Nc1ccccc1SCSc2ccccc2N > 57491-68-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 262.39366 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CN(N=O)c1ccccn1 > 16219-98-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 137.13928 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 1.4191 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 M END > Nc1ccc2Cc3ccccc3c2c1 > 6344-66-7 > EPA1 > 1 > AMINFLUO2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 181.23313 > CV5 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 N 0 0 11.7030 2.2508 0.0000 N 0 0 10.6648 2.8526 0.0000 O 0 0 13.0038 2.9994 0.0000 N 0 0 13.0063 4.1994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 M END > NCCCNCCCCN(CCCN)N(O)N=O > 136587-13-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.35244 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc(C=Cc2ccccc2)cc1 > 4003-94-5 > CCRIS > 1 > . > MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987 > 0 > 1 > 0 > 0 > 227.25852 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 2 5 1 0 M END > CC(=CCl)C > 513-37-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 90.55138 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.5025 -0.7576 0.0000 C 0 0 -7.8033 -1.5062 0.0000 O 0 0 -7.8064 -3.0070 0.0000 C 0 0 -8.8465 -3.6055 0.0000 O 0 0 -6.7682 -3.6088 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccccc2COC(=O)C > 78914-74-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 297.35165 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > CCOCOCC > 462-95-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 104.14758 > CV2 $$$$ SciTegic02060916132D 60 68 0 0 0 0 999 V2000 15.1635 -0.4899 0.0000 C 0 0 14.1300 0.1200 0.0000 C 0 0 14.1300 1.6600 0.0000 C 0 0 12.7900 2.4100 0.0000 C 0 0 11.4500 1.6600 0.0000 C 0 0 9.9900 2.1400 0.0000 C 0 0 9.6291 3.2844 0.0000 C 0 0 9.0700 0.9100 0.0000 C 0 0 9.9900 -0.3700 0.0000 C 0 0 9.0700 -1.5600 0.0000 C 0 0 7.6000 -1.0800 0.0000 C 0 0 6.2800 -1.8700 0.0000 C 0 0 6.2800 -3.4100 0.0000 C 0 0 4.9400 -4.1900 0.0000 C 0 0 3.5900 -3.4100 0.0000 C 0 0 2.2500 -4.1900 0.0000 C 0 0 0.9100 -3.4100 0.0000 C 0 0 0.9100 -1.8700 0.0000 C 0 0 2.2500 -1.0800 0.0000 C 0 0 3.5900 -1.8700 0.0000 C 0 0 3.5919 -0.6700 0.0000 C 0 0 4.9400 -1.0800 0.0000 C 0 0 4.9400 0.4100 0.0000 C 0 0 6.2800 1.1800 0.0000 C 0 0 7.6000 0.4100 0.0000 C 0 0 7.7199 1.6040 0.0000 C 0 0 -0.3937 -4.1528 0.0000 O 0 0 -1.6896 -3.3958 0.0000 C 0 0 -1.6790 -1.8958 0.0000 O 0 0 -2.9727 -1.1366 0.0000 C 0 0 -2.9590 0.3642 0.0000 C 0 0 -1.9147 0.9553 0.0000 O 0 0 -4.2770 -1.8774 0.0000 C 0 0 -5.5730 -1.1205 0.0000 O 0 0 -6.8770 -1.8635 0.0000 C 0 0 -6.8825 -3.3636 0.0000 O 0 0 -8.1842 -4.1089 0.0000 C 0 0 -8.1886 -5.3089 0.0000 C 0 0 -9.4806 -3.3542 0.0000 C 0 0 -10.5220 -3.9504 0.0000 O 0 0 -9.4751 -1.8542 0.0000 C 0 0 -10.5122 -1.2504 0.0000 O 0 0 -8.1734 -1.1089 0.0000 C 0 0 -8.1649 0.3919 0.0000 O 0 0 -6.8614 1.1358 0.0000 C 0 0 -5.5676 0.3767 0.0000 O 0 0 -4.2633 1.1175 0.0000 C 0 0 -3.4008 0.6115 0.0000 C 0 0 -4.2527 2.6175 0.0000 C 0 0 -3.2093 3.2102 0.0000 O 0 0 -5.5464 3.3766 0.0000 C 0 0 -5.5380 4.5766 0.0000 O 0 0 -6.8507 2.6358 0.0000 C 0 0 -7.8857 3.2431 0.0000 O 0 0 -4.2877 -3.3774 0.0000 C 0 0 -5.3311 -3.9700 0.0000 O 0 0 -2.9940 -4.1365 0.0000 C 0 0 -3.0025 -5.3365 0.0000 O 0 0 11.4500 0.1200 0.0000 N 0 0 12.7900 -0.6200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 20 22 1 0 22 12 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 8 1 0 25 11 1 0 25 26 1 0 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 41 43 1 0 43 35 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 51 53 1 0 53 45 1 0 53 54 1 0 33 55 1 0 55 56 1 0 55 57 1 0 57 28 1 0 57 58 1 0 9 59 1 0 59 5 1 0 59 60 1 0 60 2 1 0 M END > CC1CCC2C(C)C3C(CC4C5CC=C6CC(CCC6(C)C5CCC34C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8OC9OC(C)C(O)C(O)C9O)C(O)C7O)N2C1 > NOCAS_M366 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 852.05942 > CV5 $$$$ SciTegic02060916132D 85 85 0 0 0 0 999 V2000 2.7490 9.6727 0.0000 C 0 0 3.4920 8.7304 0.0000 C 0 0 2.9324 7.3249 0.0000 C 0 0 1.4932 7.7475 0.0000 N 0 0 0.0000 7.8901 0.0000 C 0 0 0.0000 9.0901 0.0000 O 0 0 -1.4932 7.7475 0.0000 C 0 0 -1.7824 9.2323 0.0000 C 0 0 -0.8768 10.0197 0.0000 O 0 0 -3.2013 9.7213 0.0000 C 0 0 -4.1070 8.9340 0.0000 C 0 0 -3.4882 11.1945 0.0000 C 0 0 -4.9072 11.6835 0.0000 C 0 0 -5.1941 13.1566 0.0000 C 0 0 -6.3286 13.5476 0.0000 C 0 0 -2.9325 7.3249 0.0000 N 0 0 -3.3785 8.4389 0.0000 C 0 0 -4.2657 6.6375 0.0000 C 0 0 -4.9145 7.6470 0.0000 O 0 0 -5.4448 5.7103 0.0000 C 0 0 -6.4908 6.8031 0.0000 C 0 0 -7.6566 6.5187 0.0000 C 0 0 -6.1546 7.9550 0.0000 C 0 0 -6.4271 4.5767 0.0000 N 0 0 -7.4046 5.2727 0.0000 C 0 0 -7.1771 3.2776 0.0000 C 0 0 -8.2687 3.7761 0.0000 O 0 0 -7.6677 1.8601 0.0000 C 0 0 -9.1385 2.2139 0.0000 C 0 0 -10.1727 1.1264 0.0000 C 0 0 -11.3395 1.4070 0.0000 C 0 0 -9.8328 -0.0245 0.0000 C 0 0 -7.8812 0.3754 0.0000 N 0 0 -9.0798 0.4325 0.0000 C 0 0 -7.8098 -1.1229 0.0000 C 0 0 -8.9976 -1.2937 0.0000 O 0 0 -7.4561 -2.5806 0.0000 C 0 0 -8.8847 -3.0782 0.0000 C 0 0 -9.1668 -4.5522 0.0000 C 0 0 -10.3000 -4.9469 0.0000 C 0 0 -8.2586 -5.3366 0.0000 C 0 0 -6.8330 -3.9451 0.0000 N 0 0 -7.8722 -4.5451 0.0000 C 0 0 -5.9629 -5.1669 0.0000 C 0 0 -6.8698 -5.9528 0.0000 O 0 0 -4.8773 -6.2020 0.0000 C 0 0 -5.6191 -7.1453 0.0000 C 0 0 -3.6154 -7.0130 0.0000 N 0 0 -2.2229 -7.5705 0.0000 C 0 0 -2.5609 -8.7219 0.0000 O 0 0 -0.7500 -7.8544 0.0000 C 0 0 -0.8640 -9.0489 0.0000 C 0 0 0.7500 -7.8544 0.0000 N 0 0 2.2229 -7.5705 0.0000 C 0 0 2.5610 -8.7219 0.0000 O 0 0 3.6155 -7.0130 0.0000 C 0 0 4.3112 -8.3562 0.0000 C 0 0 5.8105 -8.4257 0.0000 C 0 0 6.3624 -9.4912 0.0000 C 0 0 6.4576 -7.4151 0.0000 C 0 0 4.8773 -6.2020 0.0000 N 0 0 5.6191 -7.1453 0.0000 C 0 0 5.9629 -5.1669 0.0000 C 0 0 6.8698 -5.9527 0.0000 O 0 0 6.8330 -3.9450 0.0000 C 0 0 7.4561 -2.5806 0.0000 N 0 0 7.8098 -1.1229 0.0000 C 0 0 8.9976 -1.2936 0.0000 O 0 0 7.8812 0.3754 0.0000 C 0 0 9.3920 0.4503 0.0000 C 0 0 10.0780 1.7852 0.0000 C 0 0 11.2765 1.8447 0.0000 C 0 0 9.4276 2.7937 0.0000 C 0 0 7.6677 1.8602 0.0000 N 0 0 8.8339 2.1431 0.0000 C 0 0 7.1771 3.2777 0.0000 C 0 0 8.2686 3.7762 0.0000 O 0 0 6.4271 4.5767 0.0000 C 0 0 5.4448 5.7103 0.0000 N 0 0 6.2729 6.5788 0.0000 C 0 0 4.2657 6.6376 0.0000 C 0 0 4.9145 7.6471 0.0000 O 0 0 8.1446 -4.6989 0.0000 C 0 0 9.1830 -4.0975 0.0000 C 0 0 8.1465 -5.8989 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 7 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 20 24 1 0 24 25 1 0 24 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 28 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 39 41 1 0 37 42 1 0 42 43 1 0 42 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 46 48 1 0 48 49 1 0 49 50 2 0 49 51 1 0 51 52 1 0 51 53 1 0 53 54 1 0 54 55 2 0 54 56 1 0 56 57 1 0 57 58 1 0 58 59 1 0 58 60 1 0 56 61 1 0 61 62 1 0 61 63 1 0 63 64 2 0 63 65 1 0 65 66 1 0 66 67 1 0 67 68 2 0 67 69 1 0 69 70 1 0 70 71 1 0 71 72 1 0 71 73 1 0 69 74 1 0 74 75 1 0 74 76 1 0 76 77 2 0 76 78 1 0 78 79 1 0 79 80 1 0 79 81 1 0 81 3 1 0 81 82 2 0 65 83 1 0 83 84 1 0 83 85 1 0 M END > CCC1NC(=O)C(C(O)C(C)CC=CC)N(C)C(=O)C(C(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C)NC(=O)C(C)NC(=O)C(CC(C)C)N(C)C(=O)C(NC(=O)C(CC(C)C)N(C)C(=O)CN(C)C1=O)C(C)C > 59865-13-3 > VITIC > 0 > CICLOSPOR;DR9602620 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 1202.61124 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 2.5973 -1.5031 0.0000 O 0 0 3.8976 -0.7537 0.0000 C 0 0 3.9019 0.7463 0.0000 C 0 0 5.2031 1.4926 0.0000 C 0 0 6.4999 0.7389 0.0000 C 0 0 6.4957 -0.7611 0.0000 C 0 0 5.1945 -1.5074 0.0000 C 0 0 1.2925 -3.7494 0.0000 O 0 0 -0.0048 -2.9949 0.0000 C 0 0 -1.3078 -3.7380 0.0000 C 0 0 -2.6030 -2.9813 0.0000 C 0 0 -2.5952 -1.4813 0.0000 C 0 0 -1.2922 -0.7381 0.0000 C 0 0 0.0029 -1.4948 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 1 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > O(P(Oc1ccccc1)Oc2ccccc2)c3ccccc3 > 101-02-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 310.28366 $$$$ SciTegic02060916132D 35 34 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 16.8999 1.9500 0.0000 O 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 S 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 O 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 C 0 0 40.2997 0.7500 0.0000 C 0 0 41.3391 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 M END > CCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCC > 123-28-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 514.84411 > CV1 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 3.1213 -2.0950 0.0000 O 0 0 3.9996 -3.3120 0.0000 C 0 0 5.1935 -3.1911 0.0000 O 0 0 3.5077 -4.4066 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=O)OC(OC(=O)C)c1oc(cc1)N(=O)O > 92-55-7 > CCRIS > 1 > . > NI,Y, HEFLICH,RH, KADLUBAR,FF AND FU,PP, MUTAGENICITY OF NITROFURANSIN SALMONELLA TYPHIMURIUM TA98, TA98NR AND TA98/1,8DNP, MUTAT. RES.192(1):15-22, 1987 > 0 > 0 > 0 > 0 > 245.18613 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 4.9431 2.8494 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 3.9050 3.4508 0.0000 C 0 0 2.8649 2.8526 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 M END > CC(C)(C)N(CCO)CCO > 2160-93-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 161.24196 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.1385 -3.3418 0.0000 Br 0 0 -2.3548 0.7651 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 6 10 1 0 M END > OC1OC(=O)C(=C1CBr)Br > 199536-64-6 > CCRIS > 1 > . > LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENT S,CHEM. RES. TOXICOL.10(12):1427-1436, 1997 > 0 > 1 > 0 > 1 > 271.89146 > CV2 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4007 1.4818 0.0000 C 0 0 -11.6971 0.7273 0.0000 C 0 0 -11.6919 -0.7727 0.0000 C 0 0 -10.3903 -1.5182 0.0000 C 0 0 -9.0939 -0.7637 0.0000 C 0 0 -5.2060 2.9940 0.0000 C 0 0 -4.1689 3.5976 0.0000 O 0 0 -6.5082 3.7403 0.0000 C 0 0 -6.5161 5.2403 0.0000 C 0 0 -7.8190 5.9835 0.0000 C 0 0 -9.1141 5.2268 0.0000 C 0 0 -9.1063 3.7268 0.0000 C 0 0 -7.8034 2.9836 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 12 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > COc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 220168-41-2 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 377.38996 > CV2 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 6.2395 -0.8917 0.0000 C 0 0 5.2010 -1.4929 0.0000 C 0 0 3.8999 -0.7448 0.0000 C 0 0 2.6010 -1.4966 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 C 0 0 -1.0394 3.6005 0.0000 C 0 0 -0.0006 4.2008 0.0000 C 0 0 2.6062 -2.9975 0.0000 C 0 0 3.9077 -3.7433 0.0000 C 0 0 3.9128 -5.2433 0.0000 C 0 0 2.6163 -5.9977 0.0000 C 0 0 2.6203 -7.1977 0.0000 O 0 0 1.3147 -5.2521 0.0000 C 0 0 1.3096 -3.7521 0.0000 C 0 0 0.2683 -3.1557 0.0000 C 0 0 5.2150 -5.9893 0.0000 C 0 0 6.2526 -5.3864 0.0000 C 0 0 5.2187 -7.1893 0.0000 C 0 0 6.2560 -6.5863 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 7 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 19 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 M END > CCCC(c1cc(c(O)cc1C)C(C)(C)C)c2cc(c(O)cc2C)C(C)(C)C > 85-60-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 382.57871 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1935 -0.0047 0.0000 O 0 0 -5.1962 -1.5000 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -6.2354 -3.6000 0.0000 O 0 0 -3.8971 -3.7500 0.0000 C 0 0 -3.8971 -4.9500 0.0000 O 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 12 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 3 1 0 23 11 1 0 M END > CCc1c2ccccc2cc3c4C5OC5C(O)C(O)c4ccc13 > 120693-41-6 > CCRIS > 1 > . > GLATT,H, HARVEY,RG, PHILLIPS,DH, HEWER,A AND GROVER,PL, INFLUENCE OFTHE ALKYL SUBSTITUENT ON MUTAGENICITY AND COVALENT DNA BINDING OF BAY REGIONDIOL-EPOXIDES OF 7-METHYL- AND 7-ETHYLBENZ[A]ANTHRACENE IN SALMONELLA AND V79CHINESE HAMSTER CELLS, CANCER RES. 49(7):1778-1782, 1989 > 0 > 1 > 0 > 1 > 306.35512 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.1611 0.6704 0.0000 C 0 0 2.7502 -0.4571 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1.7713 -2.1535 0.0000 C 0 0 3.2417 -2.4501 0.0000 C 0 0 3.7200 -3.8718 0.0000 C 0 0 2.7279 -4.9969 0.0000 C 0 0 1.2576 -4.7003 0.0000 C 0 0 0.7792 -3.2786 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 3 1 0 9 10 2 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CCC1(C(=O)NCNC1=O)c2ccccc2 > 125-33-7 > VITIC > 1 > PRIMIDONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 0 > 218.25175 > TRAIN $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 3.9217 -1.7533 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 N 0 0 -2.8092 -4.4193 0.0000 O 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 11 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 4 1 0 22 23 1 0 23 7 1 0 23 24 2 0 24 10 1 0 24 19 1 0 M END > ON(=O)c1ccc2ccc3=C4C=CC=CC4=N(O)c5ccc1c2c35 > 138835-34-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 318.32605 > CV4 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 3.4527 3.3051 0.0000 C 0 0 4.1948 2.6347 0.0000 C 0 0 5.6240 3.0478 0.0000 C 0 0 6.0074 4.4989 0.0000 N 0 0 7.3926 5.0382 0.0000 C 0 0 7.2890 6.5346 0.0000 C 0 0 5.8338 6.8985 0.0000 N 0 0 5.0380 5.6270 0.0000 N 0 0 5.1654 1.5080 0.0000 C 0 0 4.4028 0.2427 0.0000 N 0 0 2.9467 0.5893 0.0000 C 0 0 2.5654 -0.9014 0.0000 C 0 0 4.0387 -1.2480 0.0000 C 0 0 4.6661 -2.2710 0.0000 O 0 0 2.8254 2.0454 0.0000 S 0 0 2.8578 3.0449 0.0000 O 0 0 1.7851 1.4473 0.0000 O 0 0 6.6590 1.6292 0.0000 C 0 0 7.3417 0.6422 0.0000 O 0 0 7.1727 2.7136 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 4 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 10 1 0 13 14 2 0 11 15 1 0 15 2 1 0 15 16 2 0 15 17 2 0 9 18 1 0 18 19 2 0 18 20 1 0 M END > CC1(Cn2ccnn2)C(N3C(CC3=O)S1(=O)=O)C(=O)O > 89786-04-9 > CCRIS > 0 > . > OHUCHIDA,A, TANIGUTI,A, KOUCHI,Y, MAEDA,Y, KASHIHARA,A AND OMAE,S,MUTAGENICITY TESTS OF TAZOBACTAM/PIPERACILLIN, TAZOBACTAM AND PIPERACILLIN, J.TOXICOL. SCI. 19(SUPPL. 2):263-280, 1994 > 1 > 0 > 0 > 0 > TRAIN > 300.29108 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 M END > CC1CCCN(C1)N=O > 13603-07-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 128.17228 $$$$ SciTegic02060916132D 42 44 0 0 0 0 999 V2000 1.4254 -7.7705 0.0000 C 0 0 2.6003 -8.0149 0.0000 S 0 0 3.6004 -6.8959 0.0000 C 0 0 5.0698 -7.2015 0.0000 C 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 N 0 0 4.1277 -4.3539 0.0000 C 0 0 3.3299 -5.2503 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 7.5396 -6.3865 0.0000 C 0 0 8.3374 -5.4901 0.0000 O 0 0 8.0120 -7.8110 0.0000 N 0 0 9.4817 -8.1150 0.0000 C 0 0 10.4772 -6.9918 0.0000 C 0 0 10.0032 -5.5678 0.0000 C 0 0 10.7991 -4.6698 0.0000 O 0 0 8.8276 -5.3272 0.0000 O 0 0 9.9542 -9.5395 0.0000 C 0 0 9.1564 -10.4359 0.0000 O 0 0 11.4239 -9.8435 0.0000 N 0 0 11.8964 -11.2681 0.0000 C 0 0 13.3661 -11.5721 0.0000 C 0 0 13.8386 -12.9966 0.0000 C 0 0 15.3070 -13.3026 0.0000 C 0 0 15.7764 -14.7273 0.0000 C 0 0 14.7772 -15.8461 0.0000 C 0 0 13.3087 -15.5402 0.0000 C 0 0 12.8394 -14.1155 0.0000 C 0 0 10.9009 -12.3912 0.0000 C 0 0 11.2799 -13.5298 0.0000 O 0 0 9.7253 -12.1506 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 12 1 0 20 15 1 0 5 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 24 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 34 1 0 32 40 1 0 40 41 2 0 40 42 1 0 M END > CSCCC(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)NC(CC(=O)O)C(=O)NC(Cc3ccccc3)C(=O)N > 1947-37-1 > CCRIS > 0 > . > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 596.69774 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > CCOC(C)(C)C > 637-92-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 102.17476 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -3.6177 5.8599 0.0000 O 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 0.0107 3.7458 0.0000 C 0 0 0.0149 5.2466 0.0000 C 0 0 1.0554 5.8443 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -4.0476 -2.9835 0.0000 C 0 0 -5.5150 -3.2942 0.0000 C 0 0 -6.2640 -1.9946 0.0000 C 0 0 -5.2594 -0.8807 0.0000 S 0 0 -7.7536 -1.8337 0.0000 N 0 0 -8.2392 -0.7364 0.0000 O 0 0 -8.4614 -2.8027 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M END > OCCN(CCO)c1nc(nc2ccccc12)c3ccc(s3)N(=O)O > 33372-39-3 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 0 > 362.40352 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > ClC(=O)Cc1ccccc1 > 103-80-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 154.59358 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -1.2089 -3.2403 0.0000 C 0 0 -1.1982 -2.0403 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7982 -2.0150 0.0000 C 0 0 -5.0910 -1.2526 0.0000 C 0 0 -6.1360 -1.8424 0.0000 O 0 0 -5.0795 -0.0527 0.0000 O 0 0 -3.7006 -0.6045 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4670 -2.8205 0.0000 C 0 0 1.4251 -3.4159 0.0000 C 0 0 3.5033 -3.4255 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 11 1 0 19 14 1 0 15 20 1 0 20 21 1 0 20 22 1 0 M END > CCC1(CC(=O)O)OCCc2c1[nH]c3c(cccc23)C(C)O > 101901-08-0 > CCRIS > 0 > . > IWAKURA,K, TAMURA,H, SUMI,N AND NOMURA,A, MUTAGENICITY STUDIES OFMETABOLITES, DEGRADATION PRODUCTS AND IMPURITY OF ETODOLAC, OYO YAKURI40(6):747-757, 1990 > 0 > 0 > 0 > 0 > 303.35294 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > BrCC(=O)c1ccccc1 > 70-11-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 199.04457 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2995 2.9981 0.0000 N 0 0 2.3396 3.5967 0.0000 O 0 0 0.2613 3.5999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc2cccc(c2c1)N(=O)O > 54755-21-4 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 0 > 0 > 0 > 189.21053 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 M END > Cc1ccccc1NO > 611-22-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 123.15246 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.3471 5.8487 0.0000 O 0 0 -0.2688 5.8520 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 M END > COc1cc(C=CC(=O)O)ccc1O > 1135-24-6 > CCRIS > 0 > FERULATMG > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y96 > 0 > 0 > 0 > 0 > 194.184 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 5.1924 -7.2070 0.0000 O 0 0 6.4915 -5.2571 0.0000 N 0 0 6.4915 -3.7571 0.0000 C 0 0 7.5307 -3.1571 0.0000 O 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 4 1 0 2 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 12 1 0 M END > CC(CN1CC(=O)NC(=O)C1)N2CC(=O)NC(=O)C2 > 21416-67-1 > CCRIS > 0 > ICRF-186 > ALBANESE,R AND WATKINS,PA, THE MUTAGENIC ACTIVITY OF RAZOXANE (ICRF159): AN ANTICANCER AGENT, BR. J. CANCER 52(5):725-731, 1985 > 1 > 0 > 0 > 0 > TRAIN > 268.26914 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 -0.6396 2.2768 0.0000 C 0 0 -0.6429 1.0768 0.0000 N 0 0 -1.9447 0.3214 0.0000 C 0 0 -3.2465 1.0768 0.0000 C 0 0 -4.5483 0.3214 0.0000 C 0 0 -4.5483 -1.1732 0.0000 C 0 0 -3.2465 -1.9125 0.0000 C 0 0 -1.9447 -1.1732 0.0000 C 0 0 -0.6429 -1.9125 0.0000 C 0 0 -0.6397 -3.1125 0.0000 O 0 0 0.6429 -1.1732 0.0000 C 0 0 1.9447 -1.9125 0.0000 C 0 0 1.9447 -3.1125 0.0000 O 0 0 3.2465 -1.1732 0.0000 C 0 0 3.2465 0.3214 0.0000 C 0 0 4.3876 1.3661 0.0000 O 0 0 3.7608 2.6840 0.0000 C 0 0 2.2822 2.5875 0.0000 C 0 0 1.9447 1.0768 0.0000 C 0 0 0.6429 0.3214 0.0000 C 0 0 4.5242 3.9744 0.0000 C 0 0 3.9333 5.0189 0.0000 C 0 0 5.6829 3.2132 0.0000 C 0 0 5.6974 4.7131 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 2 0 20 2 1 0 20 11 1 0 17 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 21 1 0 M END > CN1c2ccccc2C(=O)c3c(O)cc4OC(Cc4c13)C5(C)CO5 > 77996-03-3 > CCRIS > 1 > . > PAULINI,H AND SCHIMMER,O, MUTAGENICITY TESTING OF RUTACRIDONE EPOXIDEAND RUTACRIDONE, ALKALOIDS IN RUTAGRAVEOLENS L., USING THE SALMONELLA/MICROSOMEASSAY, MUTAGENESIS 4(1):45-50, 1989 > 0 > 1 > 0 > 1 > 323.34257 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 3.6439 3.3611 0.0000 O 0 0 3.0300 2.3300 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 4.9198 1.0958 0.0000 O 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 2 0 19 22 2 0 22 4 1 0 22 15 1 0 M END > O=C1C=C2c3cc4ccccc4cc3c5cccc(C1=O)c25 > 112575-91-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 282.29219 > CV3 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3371 1.3372 0.0000 O 0 0 4.5984 3.2544 0.0000 C 0 0 5.6339 3.8610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 2 1 0 19 20 1 0 19 21 1 0 21 22 3 0 M END > CC12CCC3C(CCc4cc(O)ccc34)C1CCC2(O)C#C > 57-63-6 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 1 > 0 > 0 > 0 > TRAIN > 296.40336 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > CCC(C)(C)C > 75-83-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 86.17536 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -2.7473 1.3906 0.0000 C 0 0 -2.7473 2.8830 0.0000 C 0 0 -1.4245 3.6292 0.0000 C 0 0 0.0000 2.8830 0.0000 C 0 0 0.0000 1.3906 0.0000 C 0 0 -1.4245 0.6784 0.0000 C 0 0 1.1532 0.6444 0.0000 C 0 0 2.4760 1.3906 0.0000 C 0 0 2.4760 2.8830 0.0000 C 0 0 1.1532 3.5953 0.0000 C 0 0 1.1532 5.1216 0.0000 C 0 0 2.5099 5.8338 0.0000 C 0 0 3.7988 5.0877 0.0000 C 0 0 5.1216 5.7999 0.0000 C 0 0 5.1555 7.2923 0.0000 C 0 0 6.4783 8.0046 0.0000 C 0 0 7.7672 7.2245 0.0000 C 0 0 7.7672 5.7321 0.0000 C 0 0 6.4104 5.0198 0.0000 C 0 0 6.3765 3.5274 0.0000 C 0 0 5.0537 2.8152 0.0000 C 0 0 3.7649 3.5614 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc34 > 213-46-7 > EPA1 > 1 > PICENE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 278.34656 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -1.1105 -4.4061 0.0000 O 0 0 -2.1451 -3.7981 0.0000 N 0 0 -3.1887 -4.3905 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8477 2.9320 0.0000 N 0 0 -0.8544 4.1320 0.0000 O 0 0 -1.8838 2.3266 0.0000 O 0 0 3.0410 -2.3153 0.0000 N 0 0 3.0274 -3.5152 0.0000 O 0 0 4.0871 -1.7275 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 11 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1cccc2c1cc(c3cccc(c23)N(=O)O)N(=O)O > 159092-76-9 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26952 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 M END > CC(O)CN(CC(O)CO)N=O > NOCAS_M21 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 178.18636 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 M END > CC(C)COC(=O)c1ccccc1N > 7779-77-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 193.2423 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 N 0 0 -3.8912 -5.2578 0.0000 O 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1872 -7.5117 0.0000 C 0 0 -6.4836 -8.2663 0.0000 C 0 0 -6.4784 -9.7663 0.0000 C 0 0 -5.1768 -10.5118 0.0000 C 0 0 -3.8804 -9.7573 0.0000 C 0 0 -3.8856 -8.2573 0.0000 C 0 0 -5.1959 -3.0115 0.0000 C 0 0 -5.2001 -1.8115 0.0000 O 0 0 -6.4933 -3.7661 0.0000 C 0 0 -7.7963 -3.0229 0.0000 C 0 0 -9.0914 -3.7797 0.0000 C 0 0 -9.0836 -5.2796 0.0000 C 0 0 -7.7807 -6.0229 0.0000 C 0 0 -6.4855 -5.2661 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 12 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > COc1cccc(c1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 357204-49-0 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 377.38996 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 3.3747 -0.3940 0.0000 C 0 0 2.2412 0.0000 0.0000 C 0 0 2.0785 1.3917 0.0000 C 0 0 0.8676 2.2593 0.0000 C 0 0 -0.5422 1.8255 0.0000 C 0 0 -1.1025 0.4157 0.0000 C 0 0 -2.5846 0.5061 0.0000 O 0 0 -2.9822 1.9701 0.0000 C 0 0 -4.1044 2.3952 0.0000 O 0 0 -1.7171 2.8015 0.0000 C 0 0 -1.6500 3.9996 0.0000 C 0 0 -0.3434 -0.8676 0.0000 C 0 0 -1.5421 -0.9226 0.0000 C 0 0 1.1567 -1.0845 0.0000 C 0 0 1.4098 -2.5665 0.0000 C 0 0 0.1084 -3.2895 0.0000 C 0 0 -0.9941 -2.2412 0.0000 C 0 0 -2.1738 -2.4609 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 5 1 0 10 11 2 0 6 12 1 0 12 13 1 0 12 14 1 0 14 2 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 12 1 0 17 18 2 0 M END > CC1CCC2C(OC(=O)C2=C)C3(C)C1C=CC3=O > 509-93-3 > CCRIS > 0 > . > ALARD,F, STIEVENART,C, VANPARYS,P, THILEMANS,L AND GREERTS,S, TOXICITYAND MUTAGENICITY OF THE MOLLUSCICIDAL PLANT AMBROSIA MARITIMA L., DRUG CHEM.TOXICOL. 14(4):353-373, 1991 > 0 > 0 > 0 > 0 > 246.30162 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 3.9217 -1.7533 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3c4ccccc4cc5ccc1c2c35 > 70021-98-6 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 299.32271 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 2.5926 4.5000 0.0000 O 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -0.0001 7.2000 0.0000 O 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.3383 5.8500 0.0000 O 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 6 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 5 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 M END > Cc1c(C)c2c3C4OC4C(O)C(O)c3ccc2c5ccccc15 > 139347-89-0 > CCRIS > 1 > . > MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):2 48-254,1992 > 0 > 1 > 0 > 1 > 306.35512 > CV4 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 2.9973 3.9844 0.0000 O 0 0 3.6436 2.9734 0.0000 N 0 0 4.8424 3.0280 0.0000 O 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 -3.5565 -2.2077 0.0000 N 0 0 -4.7528 -2.3016 0.0000 O 0 0 -2.8773 -3.1970 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 14 1 0 23 18 1 0 15 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2c3ccccc3c4c(ccc5ccc1c2c45)N(=O)O > 120812-48-8 > CCRIS > 1 > . > FU,PP, NI,YC, ZHANG,YM, HEFLICH,RH, WANG,YK AND LAI,JS, EFFECT OF THEORIENTATION OF NITRO SUBSTITUENT ON THE BACTERIAL MUTAGENICITY OFDINITROBENZO[E]PYRENES, MUTAT. RES. 225(3):121-125, 1989 > 0 > 1 > 0 > 0 > 346.33615 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > COC(=O)C(N)Cc1ccc(Cl)cc1 > 23434-96-0 > CCRIS > 0 > FENCLONME > STRAUKAS,J AND CHAUSTOVA,L, EVALUATION OF GENOTOXITY AND MUTAGENICITYOF DL-P-CHLOROPHENYLALANINE, ITS METHYL ESTER AND SOME N-ACYL DERIVATIVES, ACTABIOL. HUNG. 52(1):171-178, 2001 > 0 > 0 > 0 > 0 > 213.66078 > CV4 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 4 1 0 23 18 1 0 M END > N1C2C1c3c(c4ccccc24)c5ccccc5c6ccccc36 > NOCAS_M290 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 293.3612 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 O 0 0 -3.6410 -3.5995 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -5.1981 -1.4978 0.0000 C 0 0 -6.2364 -0.8963 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 2 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 3 1 0 20 21 1 0 21 22 1 0 M END > COc1cc2C(=O)c3ccccc3C(=O)c2c(OC)c1CO > 61434-48-8 > CCRIS > 0 > . > KAWASAKI,Y, GODA,Y AND YOSHIHIRA,K, THE MUTAGENIC CONSTITUENTS OFRUBIA TINCTORUM, CHEM. PHARM. BULL. 40(6):1504-1509, 1992 > 0 > 1 > 0 > 0 > 298.29006 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -3.8550 3.0181 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 -1.7832 1.7988 0.0000 N 0 0 -0.9749 2.6858 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 17 7 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 2 1 0 19 20 1 0 M END > Cc1nc2ccc3ccc4ccc(O)cc4c3c2n1C > 114460-39-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.30586 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 5.1929 -0.7441 0.0000 C 0 0 6.4942 -1.4919 0.0000 C 0 0 7.5325 -0.8904 0.0000 O 0 0 6.4963 -2.6919 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc2cc(CCC(=O)C)ccc2c1 > 42924-53-8 > EPA1 > 0 > BRL-18725 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 228.28634 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 S 0 0 6.2394 0.5997 0.0000 O 0 0 6.2391 -0.6002 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 M END > CC(C)COS(=O)(=O)C > 16156-53-9 > CCRIS > 1 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 152.21197 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 M END > OC(=O)c1ccc(c(c1)N(=O)O)N(=O)O > 528-45-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 216.14822 > CV1 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 Cl 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 Cl 0 0 11.6999 1.9500 0.0000 Cl 0 0 10.3999 -1.2000 0.0000 Cl 0 0 7.7999 -1.2000 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 11 15 1 0 8 16 1 0 5 17 1 0 17 18 2 0 17 19 1 0 M END > CC(=O)NC(CSC(=C(Cl)C(=C(Cl)Cl)Cl)Cl)C(=O)O > 89784-39-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 387.49471 > CV4 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > Cc1ccc2ccc3cccc4ccc1c2c34 > 2381-21-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 216.27718 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CN(C)N(=O)O > 4164-28-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 92.09712 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Cl 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 5 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl > 101-14-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 1 > 267.15378 > TRAIN $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -7.7942 1.5000 0.0000 C 0 0 -8.8335 0.9000 0.0000 O 0 0 -6.4952 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 10 1 0 20 14 1 0 7 21 1 0 21 2 1 0 21 22 1 0 M END > OC1C2OC2c3c(ccc4c3ccc5ccc(O)cc45)C1O > 88847-41-0 > CCRIS > 1 > . > GLATT,H, SEIDEL,A, BOCHNITSCHEK,W, MARQUARDT,H, MARQUARDT,H,HODGSON,RM, GROVER,PL AND OESCH,F, MUTAGENIC AND CELL-TRANSFORMING ACTIVITIES OFTRIOL-EPOXIDES AS COMPARED TO OTHER CHRYSENE METABOLITES, CA NCER RES. 46(9):4556-4565, 1986 > 0 > 1 > 0 > 1 > 294.30136 > CV4 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 5.1932 -1.8062 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4889 -5.2601 0.0000 N 0 0 6.4893 -4.0601 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 5 18 1 0 18 19 2 0 M END > CCCCN(CC(CO)OCc1ccccc1)N=O > 153117-10-3 > CCRIS > 1 > . > YAGUCHI,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENIC ACTIVITIESOF CHIRAL EPOXIDES, HALLIDES, AND N-NITROSAMINES, BIOL. PHARM. BULL.16(9):942-944, 1993 > 0 > 1 > 0 > 1 > 266.33607 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.5517 0.8722 0.0000 C 0 0 -7.5554 1.9869 0.0000 S 0 0 -6.8054 3.2859 0.0000 C 0 0 -5.3382 2.9741 0.0000 C 0 0 -7.4120 4.6559 0.0000 N 0 0 -6.7053 5.6257 0.0000 O 0 0 -8.6052 4.7834 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 9 1 0 12 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 2 0 18 2 1 0 M END > Cc1ccc(NC(=O)c2csc(c2)N(=O)O)cc1 > 146795-29-1 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 264.30028 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -6.2586 0.1953 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -4.5563 2.3639 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 6 19 1 0 19 2 1 0 19 20 1 0 M END > OC1C=Cc2c(ccc3c2ccc4ccccc34)C1O > 64920-31-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.30256 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 0.0000 -2.2607 0.0000 O 0 0 0.0000 -1.0607 0.0000 C 0 0 1.0607 0.0000 0.0000 C 0 0 2.2607 0.0000 0.0000 O 0 0 0.0000 1.0607 0.0000 C 0 0 0.0000 2.2607 0.0000 O 0 0 -1.0607 0.0000 0.0000 C 0 0 -2.2607 0.0000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 7 8 2 0 M END > OC1=C(O)C(=O)C1=O > 2892-51-5 > EPA1 > 0 > SQUARATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 114.05627 > CV3 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 N 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3007 4.0378 0.0000 O 0 0 4.5988 4.7911 0.0000 C 0 0 5.6392 4.1931 0.0000 O 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 7.1901 9.2994 0.0000 C 0 0 7.1899 10.7994 0.0000 C 0 0 8.4888 11.5497 0.0000 C 0 0 9.7879 10.8000 0.0000 C 0 0 9.7883 9.3000 0.0000 C 0 0 8.4894 8.5497 0.0000 C 0 0 11.0891 11.5480 0.0000 N 0 0 12.3879 10.7960 0.0000 C 0 0 13.6891 11.5440 0.0000 C 0 0 14.7276 10.9428 0.0000 Cl 0 0 11.0945 13.0488 0.0000 C 0 0 12.3964 13.7954 0.0000 C 0 0 12.4007 14.9954 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 5 1 0 15 9 1 0 15 16 1 0 6 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 30 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 33 37 1 0 37 38 1 0 38 39 1 0 M END > CC12CCC3C(CC=C4NC(=O)CCC34C)C1CCC2OC(=O)CCCc5ccc(cc5)N(CCCl)CCCl > 107534-94-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 575.60936 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 2 6 1 0 M END > CC(=N(O)O)C > 20846-00-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 91.10906 > CV5 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 7.5216 -7.1164 0.0000 C 0 0 6.4031 -6.6817 0.0000 C 0 0 5.2335 -7.6210 0.0000 C 0 0 3.8354 -7.0777 0.0000 C 0 0 3.6068 -5.5952 0.0000 C 0 0 4.7764 -4.6560 0.0000 C 0 0 6.1745 -5.1993 0.0000 C 0 0 2.2079 -5.0516 0.0000 S 0 0 1.2725 -5.8033 0.0000 O 0 0 2.3909 -6.2376 0.0000 O 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 12 1 0 25 20 1 0 M END > Cc1ccc(cc1)S(=O)(=O)N2C3C2c4ccccc4c5ccccc35 > 60883-97-8 > CCRIS > 1 > . > STARK,AA, ZEIGER,E, SHTELZER,S, SHERADSKY,T, LIFSHITZ,Y AND BLUM,J,STRUCTURE-ACTIVITY RELATIONSHIPS IN THE MUTAGENICITY OF N-SUBSTITUTEDDERIVATIVES OF PHENANTHRENE-9,10-IMINE, MUTAGENESIS 1(1):35-39, 1986 > 0 > 1 > 0 > 1 > 347.43018 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 8 1 0 M END > ONC1=CC=N(O)c2ccccc12 > 4637-56-3 > EPA3 > 1 > HOAMINQUI > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 178.1879 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 3.9411 -3.6532 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 4.5403 -1.4244 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 18 10 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 2 1 0 20 21 2 0 M END > CC1=CC(=O)c2nc(C)c3c4ccccc4[nH]c3c2C1=O > 138580-46-8 > CCRIS > 1 > . > MIN,S, HELISSEY,P, CALLAIS,F, GIORGI-RENAULT,S AND FESTY,B, STRUCTURE-MUTAGENICITY RELATIONSHIPS IN A SERIES OF INDOLO[3,2-C]QUINOLINE-1,4-DIONES THATHAVE SHOWN CYTOTOXIC PROPERTIES ON LEUKEMIA CELLS, MUTAT. RES. 280(4):225-231,1992 > 0 > 0 > 0 > 1 > 276.28937 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8477 2.9320 0.0000 N 0 0 -0.8544 4.1320 0.0000 O 0 0 -1.8838 2.3266 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2ccc3cccc(c3c2c1)N(=O)O > 159092-72-5 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25607 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.9447 -5.8498 0.0000 C 0 0 3.9048 -5.2510 0.0000 C 0 0 3.9021 -3.7502 0.0000 O 0 0 2.6015 -3.0012 0.0000 C 0 0 1.5631 -3.6028 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5601 -2.1013 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7507 0.0000 C 0 0 5.1977 -1.5013 0.0000 C 0 0 6.4971 -0.7520 0.0000 C 0 0 6.4979 0.7480 0.0000 C 0 0 7.5374 1.3474 0.0000 Cl 0 0 5.1992 1.4987 0.0000 C 0 0 3.8998 0.7493 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 6 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 15 1 0 M END > CCOC(=O)C(O)(c1ccc(Cl)cc1)c2ccc(Cl)cc2 > 510-15-6 > VITIC > 0 > CHLOROBEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 325.18656 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.1877 -3.7465 0.0000 C 0 0 0.3899 -4.6429 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 0.0446 3.6095 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 3 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 2 0 17 12 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M END > CCOC(=O)C(C#N)c1snc2c(cccc12)N(=O)O > 109380-31-6 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 293.29844 > CV5 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 10.4024 -2.6841 0.0000 O 0 0 10.4003 -1.4841 0.0000 C 0 0 11.4386 -0.8827 0.0000 O 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 7.7998 -2.9895 0.0000 C 0 0 6.7608 -3.5898 0.0000 O 0 0 8.8391 -3.5895 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 5 20 1 0 20 21 2 0 20 22 1 0 M END > OC(=O)CC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O > 66789-80-8 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, TESTING OF 2,4,5-T-AMINO ACIDCONJUGATES FOR MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM STRAINS, MUTAT. RES.136(3):217- 221, 1984 > 0 > 0 > 0 > 0 > 370.56989 > CV2 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -0.6543 -7.9876 0.0000 C 0 0 0.4017 -8.5576 0.0000 C 0 0 1.6799 -7.7711 0.0000 N 0 0 3.0014 -8.4825 0.0000 C 0 0 3.0470 -9.9827 0.0000 C 0 0 4.1036 -10.5515 0.0000 Cl 0 0 1.6343 -6.2710 0.0000 C 0 0 0.3129 -5.5595 0.0000 C 0 0 0.2673 -4.0594 0.0000 C 0 0 -1.0542 -3.3479 0.0000 N 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 19 1 0 28 23 1 0 M END > CCN(CCCl)CCCNc1c2ccccc2nc3c1ccc4ccccc34 > 4251-89-2 > EPA1 > 1 > ICR-292 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 391.93634 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 0.0000 -4.2008 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 3 0 M END > Clc1cccc(Cl)c1C#N > 1194-65-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 172.01142 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 1.6086 4.8519 0.0000 O 0 0 0.4476 4.5485 0.0000 N 0 0 -0.3954 5.4025 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 13 1 0 18 19 2 0 19 6 1 0 19 10 1 0 M END > ON(=O)c1cc2cccc3ccc4cccc1c4c23 > 57835-92-4 > CCRIS > 1 > . > WATANABE,T, TAKASHIMA,M, KASAI,T AND HIRAYAMA,T, COMPARISON OF THEMUTATIONAL SPECIFICITY INDUCED BY ENVIRONMENTAL GENOTOXIN NITRATED POLYCYCLICAROMATIC HYDROCARBONS IN SALMONELLA TYPHIMURIUM HIS GENES , MUTAT. RES.394(1-3):103-112, 1997 > 0 > 1 > 0 > 0 > 249.26403 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 6 8 1 0 8 9 2 0 M END > ClC1CCCN(C1)N=O > 65445-60-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 148.59075 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.3778 2.4403 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2cc3ccccc3cc12 > 30489-67-9 > CCRIS > 1 > . > VIKSE,R, HATCH,FT, WINTER,NW, KNIZE,MG, GRIVA,S AND FELTON,JS,STRUCTURE-MUTAGENICITY RELATIONSHIPS OF FOUR AMINO-IMIDAZONAPHTHYRIDINES ANDIMIDAZOQUINOLINES, ENVIRON. MOL. MUTAGEN. 26(1):79-85, 1995 > 0 > 1 > 0 > 1 > 197.23584 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 5.6741 2.1833 0.0000 C 0 0 6.0398 1.0404 0.0000 C 0 0 7.2125 0.7860 0.0000 O 0 0 5.0302 -0.0701 0.0000 N 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -4.0376 2.5780 0.0000 O 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > CC(=O)Nc1ccc2c3cc(O)ccc3c4cccc1c24 > 192705-54-7 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 275.30131 > CV4 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 M END > CC(C)OC(=O)CC(=O)OC(C)C > 13195-64-7 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 188.22094 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 M END > Oc1cc(O)ncn1 > 1193-24-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 112.08676 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3071 -9.4503 0.0000 N 0 0 -2.6060 -7.5003 0.0000 C 0 0 -3.6453 -8.1003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 17 18 1 0 M END > Cc1ccccc1N=Nc2ccc(N)c(C)c2N > 84434-45-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.30363 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -0.2446 3.5916 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3229 3.6049 0.0000 O 0 0 -1.2799 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > NS(=O)(=O)c1cccc2cccnc12 > 35203-91-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 208.23701 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 F 0 0 -3.6378 0.9001 0.0000 F 0 0 -3.6383 2.0999 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > OCc1ccc(cc1)C(F)(F)F > 349-95-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 176.13578 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Clc1cc(Cl)c(Cl)c(Cl)c1 > 634-90-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 215.89208 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 S 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 M END > Sc1ncnc2[nH]cnc12 > 6112-76-1 > EPA1 > 1 > MERCAPURI;MERCAPTNA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 152.17705 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -4.9500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -3.8971 -5.2500 0.0000 C 0 0 -3.8998 -6.7453 0.0000 O 0 0 -5.1962 -6.0000 0.0000 C 0 0 -6.4952 -5.2500 0.0000 C 0 0 -7.5344 -5.8500 0.0000 O 0 0 -6.4952 -3.7500 0.0000 C 0 0 -7.5344 -3.1500 0.0000 O 0 0 -5.1961 -3.0000 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 12 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 11 1 0 M END > Cc1cccc2c1cc(C)c3c4C5OC5C(O)C(O)c4ccc23 > 139627-44-4 > CCRIS > 1 > . > MISRA,B, AMIN,S AND HECHT,SS, DIMETHYLCHRYSENEDIOL EPOXIDES:MUTAGENICITY IN SALMONELLA TYPHIMURIUM, TUMORIGENICITY IN NEWBORN MICE, ANDREACTIVITY WITH DEOXYADENOSINE IN DNA, CHEM. RES. TOXICOL. 5(2):2 48-254,1992 > 0 > 1 > 0 > 1 > 306.35511 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 I 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > ON(=O)c1cccc(I)c1 > 645-00-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 251.02181 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -4.9395 1.3433 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 M END > COC(=O)c1ccc(cc1)C(=O)OC > 120-61-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 194.184 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > NNc1nncc2ncccc12 > 20970-16-5 > CCRIS > 1 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 1 > 161.16398 > CV1 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6202 -1.4892 0.0000 S 0 0 -4.6557 -0.8828 0.0000 O 0 0 -3.6279 -2.6892 0.0000 O 0 0 -4.6632 -2.0826 0.0000 O 0 0 4.0896 0.0290 0.0000 C 0 0 4.8413 -1.2265 0.0000 N 0 0 6.2957 -0.8876 0.0000 C 0 0 7.5238 -1.7558 0.0000 C 0 0 8.8943 -1.0990 0.0000 C 0 0 9.0155 0.3911 0.0000 C 0 0 7.7693 1.2608 0.0000 C 0 0 6.4170 0.6025 0.0000 C 0 0 5.0365 1.1722 0.0000 C 0 0 4.7468 2.3367 0.0000 O 0 0 10.3761 1.0245 0.0000 S 0 0 11.3590 0.3362 0.0000 O 0 0 10.4812 2.2199 0.0000 O 0 0 11.4638 1.5314 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 3 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 15 1 0 23 24 2 0 20 25 1 0 25 26 2 0 25 27 2 0 25 28 1 0 M END > Oc1c([nH]c2ccc(cc12)S(=O)(=O)O)C3=Nc4ccc(cc4C3=O)S(=O)(=O)O > 860-22-0 > EPA2 > 0 > INDIGO-CA;METHEINDI > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 422.38919 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 N 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > NNc1ccccc1N(=O)O > 56413-75-3 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 155.15456 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1c(N)cccc1Cl > 87-60-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 141.59812 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CCCC(=O)C > 107-87-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 86.1323 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -6.3617 -1.7244 0.0000 C 0 0 -6.4140 -2.9233 0.0000 O 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 3 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 2 0 21 2 1 0 21 14 1 0 M END > Cc1c2ccc3ccccc3c2nc4ccc(CO)cc14 > 160543-02-2 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 273.3285 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -7.8009 1.2773 0.0000 C 0 0 -6.7720 1.8949 0.0000 C 0 0 -6.7928 3.0947 0.0000 C 0 0 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -2.8950 -0.2914 0.0000 C 0 0 -3.5085 0.7399 0.0000 C 0 0 -1.5349 0.5440 0.0000 O 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 7 1 0 10 11 1 0 11 4 1 0 M END > CC(=C)C1CCC2(C)OC2C1 > 1195-92-2 > CCRIS > 0 > LIMONENOX > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 0 > 152.23344 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 4.1470 -8.1099 0.0000 O 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4855 -8.2648 0.0000 N 0 0 6.4833 -9.7656 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 7.7816 -12.0187 0.0000 C 0 0 9.0806 -12.7688 0.0000 C 0 0 10.3797 -12.0188 0.0000 C 0 0 10.3797 -10.5188 0.0000 C 0 0 9.0807 -9.7688 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 2 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > O=C(CCNNC(=O)c1ccncc1)NCc2ccccc2 > 51-12-7 > EPA3 > 1 > NIALAMIDE > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 298.33972 > CV2 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 2.9973 3.9844 0.0000 O 0 0 3.6436 2.9734 0.0000 N 0 0 4.8424 3.0280 0.0000 O 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 3.8511 -2.1286 0.0000 N 0 0 5.0506 -2.0917 0.0000 O 0 0 3.2837 -3.1860 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 14 1 0 23 18 1 0 6 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1cc(c2c3ccccc3c4cccc5ccc1c2c45)N(=O)O > 134874-62-7 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 346.33616 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6688 3.5878 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > CC=Cc1ccc2OCOc2c1 > 120-58-1 > EPA2 > 0 > ISOSAFROL > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 162.18519 > CV4 $$$$ SciTegic02060916132D 24 30 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1907 4.5000 0.0000 N 0 0 -3.8972 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -1.2991 8.2500 0.0000 C 0 0 -0.0001 7.5000 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 16 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 6 1 0 24 19 1 0 M END > N1C2C1c3cc4c(cc3c5ccccc25)C6NC6c7ccccc47 > 80984-67-4 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 308.37584 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 0.6900 -2.6000 0.0000 C 0 0 0.6900 -1.4000 0.0000 C 0 0 1.7700 -1.0200 0.0000 C 0 0 1.2500 0.0000 0.0000 C 0 0 0.0000 0.3500 0.0000 C 0 0 -1.7400 -0.9500 0.0000 C 0 0 -0.4700 -0.9800 0.0000 C 0 0 -0.5300 1.4700 0.0000 C 0 0 -1.6609 1.8715 0.0000 C 0 0 0.2955 2.3410 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 5 1 0 8 9 1 0 8 10 1 0 M END > CC1=CCC2CC1C2(C)C > 80-56-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.23404 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -2.1367 1.8928 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 2 1 0 15 16 1 0 M END > OC1C=Cc2ccc3ncccc3c2C1O > 119143-41-8 > CCRIS > 0 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 1 > 213.23193 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 M END > ON(=O)c1c(Cl)cc(Cl)cc1Cl > 18708-70-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 228.46046 > CV3 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -0.3434 -6.8470 0.0000 C 0 0 1.1376 -6.8470 0.0000 C 0 0 1.8888 -5.5592 0.0000 C 0 0 1.1376 -4.2713 0.0000 C 0 0 2.5542 -3.7347 0.0000 O 0 0 3.7133 -2.7689 0.0000 C 0 0 4.4645 -1.4810 0.0000 C 0 0 4.7221 0.0000 0.0000 O 0 0 4.4645 1.4596 0.0000 C 0 0 3.7133 2.7903 0.0000 C 0 0 2.5542 3.7562 0.0000 O 0 0 1.1376 4.2499 0.0000 C 0 0 1.8888 5.5377 0.0000 C 0 0 1.1376 6.8685 0.0000 C 0 0 -0.3434 6.8685 0.0000 C 0 0 -1.0947 5.5377 0.0000 C 0 0 -0.3434 4.2499 0.0000 C 0 0 -1.7600 3.7562 0.0000 O 0 0 -2.9191 2.7903 0.0000 C 0 0 -3.6703 1.4596 0.0000 C 0 0 -3.9279 0.0000 0.0000 O 0 0 -3.6703 -1.4810 0.0000 C 0 0 -2.9191 -2.7689 0.0000 C 0 0 -1.7600 -3.7347 0.0000 O 0 0 -0.3434 -4.2713 0.0000 C 0 0 -1.0947 -5.5592 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 4 1 0 25 26 1 0 26 1 1 0 M END > C1CCC2OCCOCCOC3CCCCC3OCCOCCOC2C1 > 16069-36-6 > CCRIS > 0 > DICY18CR6 > ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989 > 0 > 0 > 0 > 0 > 372.49623 > CV1 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 2 1 0 M END > CN1CCN=N1 > 136911-37-0 > CCRIS > 1 > . > SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103 ,1993 > 0 > 0 > 0 > 0 > 85.10778 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > COCCCN > 5332-73-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 89.13623 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Clc1ccc2ccccc2n1 > 612-62-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 163.60364 > CV3 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -4.0376 2.5780 0.0000 O 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -1.3952 3.1223 0.0000 O 0 0 0.6527 0.8615 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 5 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > OC1C=CC2=C(C1O)c3cccc4cccc2c34 > 105777-13-7 > CCRIS > 1 > . > BABSON,JR, RUSSO-RODRIGUEZ,SE, WATTLEY,RV, BERGSTEIN,PL, RASTETTER,WH,LIBER,HL, ANDON,BM, THILLY,WG AND WOGAN,GN, MICROSOMAL ACTIVATION OFFLUORANTHENE TO MUTAGENIC METABOLITES, TOXICOL. APPL. PHARMACO L. 85(3):355-366,1986 > 0 > 0 > 0 > 0 > 236.26528 > CV2 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 7 2 0 15 10 1 0 M END > CCCC(=O)Nc1snc2ccccc12 > 67019-21-0 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 220.29078 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 4 1 0 7 10 1 0 M END > CC(=C)C1CCC(=CC1)C > 5989-27-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.23404 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > O=C(C(=O)c1ccccc1)c2ccccc2 > 134-81-6 > EPA1 > 0 > BENZIL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 210.228 > CV2 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -1.3952 3.1223 0.0000 N 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 2 1 0 16 6 2 0 15 17 2 0 17 7 1 0 17 11 1 0 M END > Nc1cccc2c3cccc4cccc(c12)c34 > 13177-27-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 217.26524 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 4.1541 -0.9053 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.2324 -0.9050 0.0000 O 0 0 5.1929 -3.0062 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CC(=O)ON(OCc1ccc(Cl)cc1)C(=O)c2ccccc2 > 139259-96-4 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 319.73966 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -6.2452 3.1579 0.0000 O 0 0 -5.2049 3.7560 0.0000 C 0 0 -5.2030 4.9560 0.0000 O 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 6 1 0 M END > OC(=O)COc1ccc2ccccc2c1 > 120-23-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 202.206 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 M END > C=COC(=O)C=C > 2177-18-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 98.09994 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 1 1 0 M END > C1CCc2ccccc2C1 > 119-64-2 > VITIC > 0 > TETRALIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 132.20228 $$$$ SciTegic02060916132D 40 41 0 0 0 0 999 V2000 16.8968 0.4772 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 18.2002 -1.4705 0.0000 C 0 0 19.4989 -0.7183 0.0000 C 0 0 20.8002 -1.4660 0.0000 C 0 0 22.0989 -0.7138 0.0000 C 0 0 22.0968 0.4862 0.0000 C 0 0 23.4002 -1.4615 0.0000 C 0 0 24.6988 -0.7092 0.0000 C 0 0 26.0001 -1.4570 0.0000 C 0 0 26.0002 -2.9570 0.0000 C 0 0 24.9610 -3.5571 0.0000 C 0 0 27.2993 -3.7070 0.0000 C 0 0 28.5983 -2.9569 0.0000 C 0 0 28.5983 -1.4569 0.0000 C 0 0 27.2992 -0.7070 0.0000 C 0 0 26.2461 -0.1317 0.0000 C 0 0 28.3523 -0.1316 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 16 1 0 22 23 1 0 22 24 1 0 2 25 1 0 25 26 2 3 26 27 1 0 27 28 2 3 28 29 1 0 28 30 1 0 30 31 2 3 31 32 1 0 32 33 2 3 33 34 1 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 32 1 0 38 39 1 0 38 40 1 0 M END > CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C=CC=C(C)C=CC2=C(C)CCCC2(C)C > 7235-40-7 > VITIC > 1 > CAROTENEB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 536.87263 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 10.1135 -14.8756 0.0000 C 0 0 9.0755 -14.2734 0.0000 C 0 0 9.0776 -12.7726 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 14 1 0 M END > CCCCCCCCCCCCCN1CC(C)OC(C)C1 > 24602-86-6 > VITIC > 0 > TRIDEMORP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 297.51906 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Nc1ccc2cccnc2c1 > 580-19-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 144.17321 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 N 0 0 1.6281 -2.2462 0.0000 C 0 0 1.0157 -3.6164 0.0000 N 0 0 1.7191 -4.5887 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 2 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > NC(=NO)c1oc(cc1)N(=O)O > 772-43-0 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 0 > 173.12678 > CV2 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 -1.1300 -4.1700 0.0000 C 0 0 -2.4800 -3.3900 0.0000 C 0 0 -2.4800 -1.8400 0.0000 C 0 0 -3.8200 -1.0700 0.0000 C 0 0 -3.8200 0.4400 0.0000 C 0 0 -2.4800 1.2100 0.0000 C 0 0 -2.4800 2.7600 0.0000 C 0 0 -1.1300 3.5400 0.0000 C 0 0 0.1800 2.7600 0.0000 C 0 0 1.5100 3.5400 0.0000 C 0 0 2.8400 2.7600 0.0000 C 0 0 2.8400 1.2100 0.0000 C 0 0 4.1800 0.4400 0.0000 C 0 0 4.1800 -1.0700 0.0000 C 0 0 2.8400 -1.8400 0.0000 C 0 0 1.5100 -1.0700 0.0000 C 0 0 0.1800 -1.8400 0.0000 C 0 0 0.1800 -3.3900 0.0000 C 0 0 -1.1300 -1.0700 0.0000 C 0 0 -1.1300 0.4400 0.0000 C 0 0 0.1800 1.2100 0.0000 C 0 0 1.5100 0.4400 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 1 1 0 17 19 1 0 19 3 1 0 19 20 2 0 20 6 1 0 20 21 1 0 21 9 1 0 21 22 2 0 22 12 1 0 22 16 1 0 M END > c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56 > 191-24-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 276.33067 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -3.8818 3.9381 0.0000 Br 0 0 -4.2466 2.7949 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 15 18 2 0 18 7 1 0 18 11 1 0 M END > BrCc1ccc2c3cccc4cccc(c2c1)c34 > 126831-76-3 > CCRIS > 1 > . > BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):2 91-302,1991 > 0 > 1 > 0 > 1 > 295.17323 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > CCCBr > 106-94-5 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 1 > 0 > 1 > 122.99168 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6408 0.8580 0.0000 N 0 0 -3.7580 -0.1251 0.0000 C 0 0 -5.0368 0.6589 0.0000 C 0 0 -4.6863 2.1174 0.0000 N 0 0 -3.1909 2.2347 0.0000 C 0 0 -2.5573 3.2538 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 2 0 M END > ON(=O)c1cnc(s1)N2CCNC2=O > 61-57-4 > CCRIS > 1 > NIRIDAZOL > SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986 > 0 > 0 > 0 > 0 > 216.21772 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5545 9.7561 0.0000 S 0 0 -3.5898 10.3629 0.0000 O 0 0 -1.5116 10.3496 0.0000 O 0 0 -2.5468 10.9560 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 2 0 20 23 1 0 M END > Oc1ccc2ccccc2c1N=Nc3ccc(cc3)S(=O)(=O)O > 633-96-5 > EPA1 > 0 > ACIDORANG > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 328.34247 > CV2 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4933 0.7599 0.0000 C 0 0 5.4522 1.3566 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.9078 -5.2488 0.0000 C 0 0 -4.9472 -5.8485 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -4.9549 -10.3475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC > NOCAS_M587 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 390.55611 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > NCCO > 141-43-5 > VITIC > 0 > ETHANOLAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 61.08308 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.5393 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > CCCCCCCCCCCCCCCCN > 143-27-1 > VITIC > 0 > HETAFLUR;HEXADECYL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 241.4558 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > ONc1ccccc1c2ccccc2 > 16169-17-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 185.22184 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 14 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 3 1 0 17 18 1 0 M END > COc1cc2nc3cc(N)ccc3nc2cc1N > 125239-65-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 240.26058 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.3979 1.8530 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 18 20 1 0 20 4 1 0 20 21 2 0 21 7 1 0 21 15 1 0 M END > Cc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35 > 16757-82-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > ONc1ncnc2c1ncn2Cc3ccccc3 > 50474-48-1 > CCRIS > 1 > . > GORROD,JW, IOANNIDES,C, LAM,SP AND NEVILLE,S, MUTAGENICITY TESTING OF9-N-SUBSTITUTED ADENINES AND THEIR N-OXIDATION PRODUCTS, ENVIRON. HEALTHPERSPECT. 101(SUPPL. 3):21-26, 1993 > 0 > 1 > 0 > 1 > 241.24864 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 3.0464 3.5682 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 5 14 1 0 14 2 1 0 M END > Nc1nc2c(ccc3ncccc23)s1 > 141890-75-7 > CCRIS > 1 > . > KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992 > 0 > 1 > 0 > 1 > 201.24768 > CV4 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4007 1.4818 0.0000 C 0 0 -11.6971 0.7273 0.0000 C 0 0 -11.6919 -0.7727 0.0000 C 0 0 -10.3903 -1.5182 0.0000 C 0 0 -9.0939 -0.7637 0.0000 C 0 0 -5.2060 2.9940 0.0000 C 0 0 -4.1689 3.5976 0.0000 O 0 0 -6.5082 3.7403 0.0000 C 0 0 -6.5161 5.2403 0.0000 C 0 0 -7.8190 5.9835 0.0000 C 0 0 -9.1141 5.2268 0.0000 C 0 0 -9.1063 3.7268 0.0000 C 0 0 -7.8034 2.9836 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 14 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > CC(C)(C)c1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 220168-56-9 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 403.4703 > CV1 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 N 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -7.7943 6.0000 0.0000 C 0 0 -9.0933 5.2500 0.0000 C 0 0 -9.0933 3.7500 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 13 22 1 0 22 23 2 0 23 6 1 0 23 10 1 0 7 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C2OC2c3c(ccc4nc5c(ccc6ccccc56)cc34)C1O > 125276-71-3 > CCRIS > 0 > . > WOOD,AW, CHANG,RL, KATZ,M, CONNEY,AH, JERINA,DM, SIKKA,HC, LEVIN,W ANDKUMAR,S, MUTAGENICITY OF DIHYDRODIOLS AND DIOL EXPOXIDES OF DIBENZ[A,H]ACRIDINEIN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 49(24 , PT.1):6981-4,1989 > 0 > 1 > 0 > 1 > 329.3487 > CV2 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 10 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 7 1 0 21 22 2 0 22 3 1 0 M END > COc1cc(O)c2C(=O)c3c(O)cc(C)c(O)c3C(=O)c2c1 > 476-57-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.26287 > CV2 $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -4.9549 -10.3475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC > 84-75-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 334.44979 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -5.2243 -2.3291 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc2ccc3c4ccccc4ccc3c2c1 > 3351-31-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31445 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 N 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 2 1 0 16 17 1 0 M END > OC1C2OC2c3c(ccc4cccnc34)C1O > 113163-22-7 > CCRIS > 1 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 0 > 0 > 1 > 229.23133 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 4.9431 2.8494 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Cl 0 0 5.2000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 1 0 9 11 1 0 M END > OCC(=C(Cl)C(=O)O)C(Cl)Cl > 126572-78-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 219.45039 > CV1 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 3.2676 -2.7548 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 2.5987 -1.5004 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5987 -1.5004 0.0000 N 0 0 -4.0196 -1.4569 0.0000 C 0 0 -3.2676 -2.7548 0.0000 C 0 0 0.0000 3.0008 0.0000 N 0 0 0.7481 4.2096 0.0000 C 0 0 -0.7519 4.2072 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 6 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 M END > C1CN1c2nc(nc(n2)N3CC3)N4CC4 > 51-18-3 > VITIC > 1 > TRETAMINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 204.23178 > TRAIN $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.0312 -5.2378 0.0000 C 0 0 5.4984 -5.5497 0.0000 S 0 0 6.2484 -4.2507 0.0000 C 0 0 5.2447 -3.1359 0.0000 C 0 0 7.7381 -4.0910 0.0000 N 0 0 8.2247 -2.9940 0.0000 O 0 0 8.4452 -5.0606 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 5 1 0 8 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CN(C(=O)c1csc(c1)N(=O)O)c2ccccc2 > 146795-48-4 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 264.30028 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CCCCCCC(=O)O > 111-14-8 > VITIC > 0 > HEPTANOAT;JM-300 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 130.18485 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -5.1815 5.2730 0.0000 N 0 0 -6.2163 5.8807 0.0000 O 0 0 -5.1907 4.0730 0.0000 O 0 0 -2.5576 9.7561 0.0000 N 0 0 -3.5941 10.3608 0.0000 O 0 0 -1.5159 10.3517 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 1 0 17 23 1 0 23 24 2 0 23 25 1 0 M END > Oc1ccc2ccccc2c1N=Nc3ccc(cc3N(=O)O)N(=O)O > 3468-63-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 342.30616 > CV4 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -0.0015 0.0026 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -3.8971 -5.2500 0.0000 C 0 0 -2.5980 -6.0000 0.0000 C 0 0 -2.5980 -7.5000 0.0000 C 0 0 -1.2990 -8.2500 0.0000 C 0 0 0.0000 -7.5000 0.0000 C 0 0 0.0000 -6.0000 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 11 5 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 14 1 0 23 24 1 0 24 25 2 0 25 2 1 0 25 12 1 0 M END > OC1=C(O)C23CCCCC2(O3)c4cc5ccc6ccccc6c5nc14 > 102421-85-2 > CCRIS > 0 > . > WOOD,AW, CHANG,RL, KATZ,M, CONNEY,AH, JERINA,DM, SIKKA,HC, LEVIN,W ANDKUMAR,S, MUTAGENICITY OF DIHYDRODIOLS AND DIOL EXPOXIDES OF DIBENZ[A,H]ACRIDINEIN BACTERIAL AND MAMMALIAN CELLS, CANCER RES. 49(24 , PT.1):6981-4,1989 > 0 > 1 > 0 > 1 > 331.36458 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > OC1c2ccccc2Oc3ccccc13 > 90-46-0 > EPA1 > 1 > XANTHYDRO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 198.2173 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 9 12 1 0 12 13 1 0 12 14 2 0 14 6 1 0 M END > CCN(CC)c1ccc(N=O)c(O)c1 > 25953-06-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 194.23036 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 0.0446 3.6095 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 7 12 1 0 12 13 2 0 12 14 1 0 M END > COc1nsc2c(cccc12)N(=O)O > 64099-25-8 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 212.22572 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -1.9327 -3.2863 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 S 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 6 1 0 15 10 2 0 M END > CN1CCC=C2C1CCc3sc(N)nc23 > 115688-97-6 > CCRIS > 1 > PD-128483 > KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992 > 0 > 0 > 0 > 1 > 221.3219 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 3.6384 -0.9011 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2707 1.9497 0.0000 C 0 0 -2.3239 0.1257 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 5 1 0 M END > CC(C)(N)C1CCC(C)(N)CC1 > NOCAS_M487 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 170.29508 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -0.1363 3.9856 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 12 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3cc4CCC=Cc4c5ccc1c2c35 > 132742-03-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 301.3386 > CV2 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 14.2999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 M END > CC(C)CCCCCCCOC(=O)C(=C)C > 29964-84-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.35504 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 0.6100 -7.0652 0.0000 C 0 0 0.6808 -5.8673 0.0000 N 0 0 -0.5718 -5.0420 0.0000 C 0 0 -0.4833 -3.5446 0.0000 C 0 0 0.8607 -2.8697 0.0000 C 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 2.1103 -3.6979 0.0000 C 0 0 2.0218 -5.1953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 20 15 1 0 5 21 1 0 21 22 1 0 22 2 1 0 M END > CN1CCC(=C2c3ccccc3C=Cc4ccccc24)CC1 > 129-03-3 > EPA1 > 0 > CYPROHEPT;CYPROHCYC;CYPROHHCL;CYPROHPYP;CYRROHACE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 287.39813 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1cc(ccc1O)N(=O)O > 99-57-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 156.13932 > CV1 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > CN(C)CCNC(=O)c1cccc2nc3ccccc3cc12 > 106626-55-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 293.36296 > CV1 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 M END > NC=O > 75-12-7 > VITIC > 0 > FORMAMIDE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 45.04062 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.4568 0.0000 Cl 0 0 -9.0998 3.7409 0.0000 N 0 0 -10.1382 3.1394 0.0000 O 0 0 -9.1020 4.9409 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 17 21 1 0 21 22 2 0 21 23 1 0 M END > CCN(CC)c1ccc(cc1)N=Nc2ccc(cc2Cl)N(=O)O > 3025-42-1 > CCRIS > 1 > . > ELLIOTT,BM, JACKH,R AND JUNG,R, EVALUATION OF THE GENOTOXICITY OF4-DIETHYLAMINO-4'-NITROAZOBENZENE AND SEVEN ANALOGUES, MUTAGENESIS 9(6):517-521, 1994 > 0 > 1 > 0 > 0 > 334.80066 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.9413 -0.8879 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 0.1233 -2.3813 0.0000 C 0 0 -1.0701 -2.5072 0.0000 O 0 0 0.8288 -3.3521 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > NC1(CCCC1)C(=O)O > 52-52-8 > VITIC > 0 > CYCLOLEUC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 129.15704 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 6 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > c1ccc2cc3c(cc2c1)c4cccc5cccc3c45 > 207-08-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 252.30928 > CV2 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 0.1777 -3.6481 0.0000 O 0 0 0.1100 -2.4500 0.0000 C 0 0 1.3300 -1.3800 0.0000 C 0 0 2.7600 -1.4800 0.0000 C 0 0 3.5600 -0.3100 0.0000 C 0 0 2.9300 0.9400 0.0000 C 0 0 1.5100 1.0400 0.0000 C 0 0 0.8900 2.3100 0.0000 C 0 0 -0.4900 2.4100 0.0000 C 0 0 -1.2900 1.2400 0.0000 C 0 0 -3.1100 1.3300 0.0000 C 0 0 -4.0100 -0.2200 0.0000 C 0 0 -3.0100 -1.7400 0.0000 C 0 0 -1.2000 -1.5400 0.0000 C 0 0 -0.6700 0.0000 0.0000 C 0 0 0.7200 -0.1100 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 10 1 0 15 16 2 0 16 3 1 0 16 7 1 0 M END > O=C1c2cccc3ccc4cccc1c4c23 > 5737-13-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 204.22341 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc2CCNc2c1 > 19727-83-4 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 1 > 0 > 0 > 166.17719 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -11.4984 -4.7995 0.0000 C 0 0 -11.4998 -3.5995 0.0000 O 0 0 -10.2014 -2.8467 0.0000 C 0 0 -10.2010 -1.3467 0.0000 C 0 0 -8.9018 -0.5970 0.0000 C 0 0 -7.6029 -1.3473 0.0000 C 0 0 -6.3014 -0.5998 0.0000 C 0 0 -5.0029 -1.3524 0.0000 N 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 N 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 O 0 0 -7.6033 -2.8473 0.0000 C 0 0 -8.9025 -3.5970 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 20 1 0 20 12 1 0 20 21 2 0 21 9 1 0 21 22 1 0 6 23 1 0 23 24 2 0 24 3 1 0 M END > COc1ccc(C=Nn2nnc3c4ccccc4nc3c2O)cc1 > 135086-94-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 319.31741 > CV2 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 1 1 0 M END > C1CCOC1 > 109-99-9 > VITIC > 0 > TETRAHYFU > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 72.10572 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 1.6232 3.4464 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 0.1001 0.4902 0.0000 C 0 0 -1.2700 2.1600 0.0000 C 0 0 -2.3695 2.6407 0.0000 C 0 0 -0.2587 2.8059 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -2.5400 0.2400 0.0000 O 0 0 -1.4200 -0.7900 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 1.8500 -4.9000 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.6800 -2.2700 0.0000 C 0 0 1.5700 -0.8500 0.0000 O 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 2.6200 1.6200 0.0000 C 0 0 3.6536 2.2297 0.0000 C 0 0 0.1600 -2.8900 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 2 1 0 22 23 2 0 18 24 1 0 24 12 1 0 24 15 1 0 M END > CC1C(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC(=O)C1=C)C23 > 72755-25-0 > CCRIS > 0 > . > RUBIOLO,P, PIETERS,L, CALOMME,M, BICCHI,C, VLIETINCK,A AND VANDENBERGHE,D, MUTAGENICITY OF PYRROLIZIDINE ALKALOIDS IN THE SALMONELLATYPHIMURIUM/MAMMALIAN MICROSOME SYSTEM, MUTAT. RES. 281(2):143-147,1 992 > 0 > 1 > 0 > 0 > 335.39479 > CV1 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3070 -9.4503 0.0000 N 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.3471 5.8487 0.0000 O 0 0 1.2938 3.7562 0.0000 C 0 0 1.2890 5.2570 0.0000 C 0 0 2.3260 5.8610 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 4 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 17 21 1 0 21 22 1 0 22 23 1 0 M END > Cc1cc(ccc1N=Nc2ccc(N)cc2)N(CCO)CCO > 104226-21-3 > CCRIS > 0 > . > SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989 > 0 > 0 > 0 > 1 > 314.38217 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > BrCC(=O)c1ccc(Br)cc1 > 99-73-0 > EPA1 > 0 > BRPHENBRP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 277.94063 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 5.9752 -5.7969 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 7 2 0 16 10 1 0 M END > CCCC(=O)Nc1snc2ccc(C)cc12 > 99523-61-2 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 234.31735 > CV5 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CC=CC=CCCCCCCCO > 33956-49-9 > CCRIS > 0 > . > ABDEL-GHANI,SB, MARTINEZ-LOPEZ,E, PEREZ-PERTEJO,Y, BAYOUMI,AE,GARCIA-FERNANDEZ,A, BALANA-FOUCE,R AND ORDONEZ,D, CYTOTOXICITY AND MUTAGENICITYOF FOUR INSECT PHEROMONES IN CHO-K1 CELLS, BULL. ENVIRON. C ONTAMIN. TOXICOL.73(6):963-970, 2004 > 0 > 0 > 0 > 0 > 182.30248 > CV5 $$$$ SciTegic02060916132D 26 25 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 Br 0 0 11.6999 0.7500 0.0000 C 0 0 12.7390 1.3502 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 12.7393 0.1503 0.0000 Br 0 0 5.1760 1.5169 0.0000 O 0 0 5.1773 3.0177 0.0000 C 0 0 3.8786 3.7700 0.0000 C 0 0 2.8387 3.1712 0.0000 Br 0 0 3.8798 5.2708 0.0000 C 0 0 4.9197 5.8696 0.0000 C 0 0 3.8814 6.4708 0.0000 C 0 0 2.8415 5.8723 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 9 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 23 26 1 0 M END > CC(C)(Br)C(Br)COP(=O)(OCC(Br)C(C)(C)Br)OCC(Br)C(C)(C)Br > 111712-48-2 > CCRIS > 0 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 0 > 0 > 1 > 781.77024 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 M END > CC(=O)CC(=O)C=CC(=O)O > 62966-21-6 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y85 > 0 > 0 > 0 > 0 > 156.13602 > CV4 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -2.6150 7.1949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -5.1977 2.9828 0.0000 C 0 0 -5.1918 1.7829 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 13 16 2 0 16 7 1 0 5 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 3 1 0 20 21 1 0 M END > CCc1cc(Cc2cc(C)c(N)c(CC)c2)cc(C)c1N > 19900-72-2 > CCRIS > 0 > . > KUGLER-STEIGMEIER,ME, FRIEDERICH,U, GRAF,U, LUTZ,WK, MAIER,P ANDSCHLATTER,CH, GENOTOXICITY OF ANILINE DERIVATIVES IN VARIOUS SHORT-TERM TESTS,MUTAT. RES. 211(2):279-289, 1989 > 0 > 0 > 0 > 0 > 282.42313 > CV4 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 1.4818 -7.2844 0.0000 C 0 0 1.9888 -6.1968 0.0000 C 0 0 3.4838 -6.0648 0.0000 C 0 0 4.1132 -4.7137 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 O 0 0 1.6332 -2.2426 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 C 0 0 -2.6394 0.8543 0.0000 C 0 0 -3.7533 -0.1515 0.0000 C 0 0 -4.8953 0.2169 0.0000 C 0 0 5.3268 -3.8321 0.0000 C 0 0 5.8110 -2.7341 0.0000 C 0 0 6.0598 -4.7822 0.0000 C 0 0 1.3001 -5.2141 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 9 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 2 0 5 19 1 0 19 4 1 0 19 20 1 0 19 21 1 0 2 22 1 0 M END > CC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC=C)C1(C)C)C > NOCAS_M267 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 302.40794 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Clc1ccccc1Cl > 95-50-1 > VITIC > 0 > DICLBENZO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 147.00196 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -7.2775 5.3768 0.0000 O 0 0 -6.2413 5.9820 0.0000 C 0 0 -4.9380 5.2378 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -6.2494 7.4828 0.0000 N 0 0 -7.5509 8.2286 0.0000 C 0 0 -7.5559 9.7286 0.0000 C 0 0 -6.2593 10.4829 0.0000 C 0 0 -4.9578 9.7372 0.0000 C 0 0 -4.9528 8.2372 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 15 7 1 0 2 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 M END > O=C(C=CC=Cc1ccc2OCOc2c1)N3CCCCC3 > 94-62-2 > CCRIS > 0 > PIPERINE > KAREKAR,VR, MUJUMDAR,AM, JOSHI,SS, DHULEY,J, SHINDE,SL ANDGHASKADBI,S, ASSESSMENT OF GENOTOXIC EFFECT OF PIPERINE USING SALMONELLATYPHIMURIUM AND SOMATIC AND GERM CELLS OF SWISS ALBINO MICE, ARZNEIM.- FORSCH.46(1):972-975, 1996 > 1 > 0 > 0 > 0 > TRAIN > 285.33765 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 Cl 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 6 2 0 14 9 1 0 M END > ClCC(=O)Nc1snc2ccccc12 > 67019-19-6 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 226.68268 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 M END > CN(C)CCCl > 107-99-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 107.5819 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 3 0 M END > N#CCC#N > 109-77-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 66.06138 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5030 2.7388 0.0000 O 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 5.0406 -2.5529 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 2 1 0 14 6 2 0 10 15 1 0 15 16 2 0 15 17 1 0 M END > Oc1cccc2Cc3cc(ccc3c12)N(=O)O > 99585-29-2 > CCRIS > 1 > . > CUI,XS, BERGMAN,J AND MOLLER,L, PRENEOPLASTIC LESIONS, DNA ADDUCTFORMATION AND MUTAGENICITY OF 5-,7- AND 9-HYDROXY-2-NITROFLUORENE, METABOLITESOF THE AIR POLLUTANT 2-NITROFLUORENE, MUTAT. RES. 369(3-4 ):147-156,1996 > 0 > 1 > 0 > 0 > 229.23133 > CV5 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9980 -2.8585 0.0000 C 0 0 -3.9579 -3.4569 0.0000 O 0 0 -6.2964 -3.6113 0.0000 C 0 0 -6.2968 -5.1114 0.0000 C 0 0 -7.5960 -5.8611 0.0000 C 0 0 -8.8949 -5.1108 0.0000 C 0 0 -8.8946 -3.6108 0.0000 C 0 0 -7.5954 -2.8611 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 14 1 0 22 17 1 0 15 23 2 0 23 11 1 0 M END > ON(C(=O)c1ccccc1)c2ccc3c(Cc4ccccc34)c2 > 3671-71-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 301.3386 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > OCCOCCO > 111-46-6 > VITIC > 0 > DIETGLYCO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 106.12039 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 11.4383 -0.9035 0.0000 C 0 0 10.3987 -1.5029 0.0000 C 0 0 9.0990 -0.7525 0.0000 C 0 0 7.7988 -1.5020 0.0000 C 0 0 6.4990 -0.7516 0.0000 N 0 0 5.1988 -1.5012 0.0000 C 0 0 5.1984 -2.7012 0.0000 O 0 0 3.8990 -0.7508 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6377 -2.1009 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1 > 64-77-7 > VITIC > 0 > TOLBUTAMI;TOLBUTPHE;TOLBUTANA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 270.34792 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Fc1ccccc1 > 462-06-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 96.1023 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.1836 1.4174 0.0000 C 0 0 0.0000 1.2200 0.0000 C 0 0 0.6928 2.1998 0.0000 C 0 0 0.5000 -1.4000 0.0000 C 0 0 1.7100 -2.0400 0.0000 C 0 0 1.7100 -0.6600 0.0000 C 0 0 0.5100 0.0200 0.0000 C 0 0 1.3816 0.8449 0.0000 C 0 0 -0.6800 -0.6600 0.0000 C 0 0 -1.7495 -1.2042 0.0000 C 0 0 -0.7480 0.5381 0.0000 O 0 0 -0.6800 -2.0400 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 4 1 0 M END > CC1(C)C2CCC1(C)C(C)(O)C2 > 2371-42-8 > CCRIS > 0 > MEISOBNOR > DIONIGI,CP, LAWLOR,TE, MCFARLAND,JE AND JOHNSEN,PB, EVALUATION OFGEOSMIN AND 2-METHYLISOBORNEOL ON THE HISTIDINE DEPENDENCE OF TA98 AND TA100SALMONELLA TYPHIMURIUM TESTER STRAINS, WATER RES. 27(11):16 15-1618,1993 > 0 > 0 > 0 > 0 > 168.2759 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.2950 0.7495 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 2.4327 5.1232 0.0000 S 0 0 3.0250 6.1668 0.0000 O 0 0 1.2327 5.1147 0.0000 O 0 0 1.8252 6.1581 0.0000 O 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 1 0 17 8 1 0 17 18 1 0 9 19 1 0 19 5 1 0 19 20 2 0 20 2 1 0 M END > Cc1cnc2ccc3c(nc(NS(=O)(=O)O)n3C)c2n1 > 115781-40-3 > CCRIS > 0 > . > TURESKY,RJ, AESCHBACHER,HU, WUERZNER,HP, SKIPPER,PL ANDTANNENEBAUM,SR, MAJOR ROUTES OF METABOLISM OF THE FOOD-BORNE CARCINOGEN2-AMINO-3,8-DIMETHYLIMIDAZO [4,5-F]QUINOXALINE IN THE RAT CARCINOGENESIS9( 6):1043-1048, 1988 > 0 > 0 > 0 > 0 > 293.30174 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 M END > C=CC(=O)OCCOCCOC(=O)C=C > 4074-88-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 214.21516 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > OCCCc1ccccc1 > 122-97-4 > EPA1 > 0 > PHEPROOL3 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.19098 > CV1 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.8374 0.8178 0.0000 O 0 0 5.0302 -0.0701 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 13 1 0 M END > OCc1ccc2c3ccccc3c4cccc1c24 > 70249-46-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 232.27657 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8329 -3.0529 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 -2.6394 0.8543 0.0000 C 0 0 -3.5300 0.0501 0.0000 O 0 0 -2.8910 2.0276 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 5 1 0 10 11 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > CCC(C)C1NC(=O)C(=C1O)C(=O)C > 610-88-8 > CCRIS > 0 > TENUAZONA;TENUAZONN > SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):26 1-274, 2001 > 0 > 0 > 0 > 0 > 197.231 > CV4 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -3.8367 1.8573 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 11 1 0 20 21 2 0 21 4 1 0 21 8 1 0 M END > Cc1cc2cccc3ccc4cc5ccccc5c1c4c23 > 16757-80-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 3.8969 2.2508 0.0000 C 0 0 2.5961 2.9994 0.0000 C 0 0 2.5936 4.1994 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 M END > CCCN(CCC)C(=O)SCC > 759-94-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 189.31826 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CN(N=O)C(=O)N > 684-93-5 > EPA1 > 1 > MENOSOURE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 103.07999 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.6408 3.0288 0.0000 C 0 0 -4.6405 1.8288 0.0000 C 0 0 -3.3410 1.0779 0.0000 C 0 0 -2.3017 1.6778 0.0000 O 0 0 -3.3407 -0.4229 0.0000 N 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -4.6420 -1.1706 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -7.3616 -0.4588 0.0000 C 0 0 -6.6069 0.8376 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 M END > C=CC(=O)N(CC1CO1)CC2CO2 > NOCAS_M142 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 183.20442 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 M END > CC1CNCC(C)O1 > NOCAS_M285 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 115.17352 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 3.6380 -2.1004 0.0000 N 0 0 2.5988 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > N#Cc1ccccc1 > 100-47-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 103.1213 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 7.5299 2.6823 0.0000 C 0 0 6.4140 2.2411 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 3.6284 1.1358 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 5.2389 3.1734 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 N 0 0 -0.2419 0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 S 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 1.7333 -0.7256 0.0000 C 0 0 2.6107 -1.9399 0.0000 N 0 0 3.8045 -1.8182 0.0000 O 0 0 2.1195 -3.0348 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 15 8 2 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > Cc1ccc(cc1)c2nc3SCCn3c2N(=O)O > 106636-50-4 > CCRIS > 1 > . > HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986 > 0 > 0 > 0 > 0 > 263.31552 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 4.3482 -0.0817 0.0000 N 0 0 5.3989 0.4980 0.0000 O 0 0 4.3252 -1.2815 0.0000 O 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 11 18 1 0 18 19 2 0 18 20 1 0 8 21 1 0 21 22 2 0 21 23 1 0 M END > ON(=O)c1ccc2c(cc3c(cccc3c2c1)N(=O)O)N(=O)O > 159092-78-1 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 319.26952 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Nc1ccc(O)cc1 > 123-30-8 > VITIC > 0 > AMINOPHEL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 109.12588 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > ClCc1ccc(Cl)cc1 > 104-83-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 161.02854 > CV3 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4855 -9.7648 0.0000 C 0 0 7.7846 -10.5149 0.0000 C 0 0 9.0836 -9.7649 0.0000 C 0 0 9.0836 -8.2649 0.0000 N 0 0 7.7846 -7.5149 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 2 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CC(CNC(=O)c1cccnc1)NC(=O)c2cccnc2 > 79455-30-4 > CCRIS > 0 > NICARAVEN > INOUE,M, HORIUCHI,K, FUKUDA,T, FUKUDA,A AND MARUTANI,K, MUTAGENICITYSTUDY ON AVS, YAKURI TO CHIRYO 23(SUPPL. 1):207-212, 1995 > 0 > 0 > 0 > 0 > 284.31314 > CV4 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 3.6432 -2.0994 0.0000 C 0 0 2.6031 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 9.1030 2.2508 0.0000 C 0 0 10.1431 2.8494 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 M END > CCC(CO)NCCNC(CC)CO > 1070-11-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 204.30976 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 1.0312 -8.1004 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3071 -9.4503 0.0000 N 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 M END > Cc1ccccc1N=Nc2cc(C)c(N)cc2N > 7467-29-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.30363 > CV5 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 14.2602 -22.9882 0.0000 C 0 0 14.2619 -21.7882 0.0000 C 0 0 12.9637 -21.0352 0.0000 C 0 0 12.9658 -19.5343 0.0000 C 0 0 11.6676 -18.7813 0.0000 C 0 0 11.6698 -17.2804 0.0000 C 0 0 10.3716 -16.5273 0.0000 C 0 0 10.3737 -15.0265 0.0000 C 0 0 9.0755 -14.2734 0.0000 C 0 0 9.0776 -12.7726 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5928 -4.2039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > CCCCCCCCCCCCCCCCCCN(C)(C)Cc1ccccc1 > 122-19-0 > VITIC > 0 > BENDMAMCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 389.70054 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 8 1 0 12 14 1 0 M END > CN1C(CCC1=O)C2=CC=CN(=C2)O > 36508-80-2 > CCRIS > 0 > . > DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995 > 0 > 0 > 0 > 0 > 194.23036 > CV2 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.4608 1.3502 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.6391 -0.6002 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 1.3000 1.9500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 N 0 0 7.7999 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 2 12 1 0 12 13 2 0 12 14 1 0 M END > CC(C)(N=NC(C)(C)C(=N)N)C(=N)N > 2997-92-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 198.26871 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 3 9 2 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > ClC1=C(Cl)C(=O)N(N=C1)C(=O)c2ccccc2 > 155164-66-2 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 269.08354 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -8.8387 0.8872 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 7 14 1 0 14 15 2 0 15 4 1 0 M END > ON(=O)c1ccc(C=CC=CC=O)cc1 > 2608-48-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 205.20994 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.3272 -3.6028 0.0000 O 0 0 -0.2489 -3.5938 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1ccc(c2ccccc12)N(=O)O > 880-93-3 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 1 > 0 > 0 > 189.21054 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 6 10 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 1 0 M END > COc1ccc(CC=C)cc1OC > 93-15-2 > VITIC > 0 > MEEUGENOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 178.22766 > TRAIN $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > Nc1c2ccccc2nc3ccc(cc13)N(=O)O > 23045-35-4 > CCRIS > 1 > . > TOMOSAKA,H, OMATA,S, HASEGAWA,E AND ANZAI,K, THE EFFECTS OFSUBSTITUENTS INTRODUCED INTO 9-AMINOACRIDINE ON FRAMESHIFT MUTAGENICITY AND DNABINDING AFFINITY, BIOSCI., BIOTECHNOL., BIOCHEM. 61(7):1121-11 25,1997 > 0 > 1 > 0 > 0 > 241.24533 > CV4 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 1 1 0 13 8 1 0 M END > C1c2ccccc2c3ccccc13 > 86-73-7 > VITIC > 0 > FLUORENE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 166.2185 > CV4 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 1.3030 4.7265 0.0000 C 0 0 2.3520 4.1437 0.0000 O 0 0 2.3775 2.6434 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 5.0106 -0.3530 0.0000 O 0 0 6.0472 0.2515 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 -1.4816 -4.1440 0.0000 C 0 0 -2.5186 -4.7477 0.0000 O 0 0 -0.6139 -4.6411 0.0000 O 0 0 1.0830 -4.1439 0.0000 N 0 0 2.1170 -4.7529 0.0000 O 0 0 0.2128 -4.6367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 2 0 19 11 1 0 19 20 1 0 20 8 1 0 20 21 2 0 21 3 1 0 12 22 1 0 22 23 2 0 22 24 1 0 10 25 1 0 25 26 2 0 25 27 1 0 M END > COc1cc(OC)c2cc(c3c(cc4OCOc4c3c2c1)C(=O)O)N(=O)O > 151455-09-3 > CCRIS > 0 > . > PISTELLI,L, NIERI,E, BILIA,AR, MARSILI,A AND SCARPATO,R, CHEMICALCONSTITUENTS OF ARISTOLOCHIA RIGIDA AND MUTAGENIC ACTIVITY OF ARISTOLOCHIC ACIDIV, J. NAT. PROD. 56(9):1605-1608, 1993 > 0 > 0 > 0 > 0 > 373.31359 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Oc1nc(Cl)nc(Cl)n1 > 2782-57-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 165.96554 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -3.0598 1.5900 0.0000 C 0 0 -3.0700 0.3900 0.0000 C 0 0 -4.3000 1.1000 0.0000 C 0 0 -5.5200 0.3900 0.0000 C 0 0 -5.5200 -1.0100 0.0000 C 0 0 -4.3000 -1.7200 0.0000 C 0 0 -3.2740 -2.3424 0.0000 C 0 0 -3.0700 -1.0100 0.0000 C 0 0 -1.8500 -1.7200 0.0000 C 0 0 -0.6300 -1.0100 0.0000 C 0 0 -0.6300 0.3900 0.0000 C 0 0 0.6000 1.1000 0.0000 C 0 0 0.6000 2.5000 0.0000 C 0 0 -0.6300 3.2300 0.0000 C 0 0 -1.8500 2.5200 0.0000 C 0 0 -1.8500 1.1000 0.0000 C 0 0 3.1000 2.5000 0.0000 C 0 0 3.9866 3.3087 0.0000 C 0 0 3.1000 0.3900 0.0000 C 0 0 3.9951 -0.4092 0.0000 O 0 0 -5.5980 -2.5072 0.0000 C 0 0 -6.6369 -1.9067 0.0000 O 0 0 -5.5990 -3.7072 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 2 1 0 16 11 1 0 13 17 1 0 17 18 2 0 17 19 1 0 19 11 1 0 19 20 1 0 6 21 1 0 21 22 2 0 21 23 1 0 M END > CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4O)C(=O)O > 22338-69-8 > CCRIS > 0 > . > PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) A ND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986 > 0 > 0 > 0 > 0 > 318.4504 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 2 1 0 M END > CC1=C(O)C(=O)C(O)CO1 > 28564-83-2 > CCRIS > 1 > . > HIRAMOTO,K, NASUHARA,A, MICHIKOSHI,K, KATO,T AND KIKUGAWA,K, DNASTRAND-BREAKING ACTIVITY AND MUTAGENICITY OF2,3-DIHYDRO-3,5-DIHYDROXY-6-METHYL-4H-PYRAN-4-ONE (DDMP), A MAILLARD REACTIONPRODUCT OF GLUC OSE AND GLYCINE, MUTAT. RES. 395(1):47-56, 1997 > 0 > 0 > 0 > 0 > 144.12532 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(C)c(N)c1 > 95-78-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 121.17964 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 0.0046 -3.0009 0.0000 C 0 0 1.3089 -3.7420 0.0000 C 0 0 1.3192 -5.2419 0.0000 C 0 0 0.0254 -6.0008 0.0000 C 0 0 -1.2788 -5.2598 0.0000 C 0 0 -1.2891 -3.7598 0.0000 C 0 0 -2.5955 -3.0210 0.0000 C 0 0 -3.6297 -3.6296 0.0000 O 0 0 -2.6041 -2.0211 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 14 2 3 14 4 1 0 14 15 1 0 15 16 2 3 16 2 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 1 0 M END > NC1=CC2=Oc3cc(N)ccc3C(=C2C=C1)c4ccccc4C(=O)O > 13558-31-1 > CCRIS > 0 > . > WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985 > 0 > 0 > 0 > 0 > 331.34469 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 5.0077 10.3178 0.0000 Cl 0 0 3.9640 9.7255 0.0000 C 0 0 3.9520 8.2248 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 M END > ClCCNCCCNc1c2ccccc2nc3ccccc13 > 38914-96-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 313.8245 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 3 9 2 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccccc2 > 155164-57-1 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 305.13724 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8391 -0.6002 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 9.0999 0.7500 0.0000 S 0 0 10.1394 0.1503 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 4 13 1 0 13 14 2 0 13 15 1 0 M END > CSCC(NC(=O)C(C)(C)SC)C(=O)O > 74407-28-6 > CCRIS > 0 > SA-672 > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985 > 0 > 0 > 0 > 0 > 251.36617 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -5.5270 0.5841 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 6.6781 0.9984 0.0000 O 0 0 4.9100 -0.5400 0.0000 C 0 0 5.6412 -1.4915 0.0000 O 0 0 3.4200 -0.7500 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 8 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 2 0 23 5 1 0 23 19 1 0 M END > Cc1ccc2cc3c4C=CC(O)C(O)c4ccc3c5CCc1c25 > 68688-87-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 302.36641 $$$$ SciTegic02060916132D 40 44 0 0 0 0 999 V2000 9.5165 4.8717 0.0000 C 0 0 8.4802 5.4768 0.0000 O 0 0 7.1763 4.7336 0.0000 C 0 0 5.8799 5.4881 0.0000 C 0 0 5.8840 6.6881 0.0000 N 0 0 4.5783 4.7426 0.0000 C 0 0 4.5730 3.2426 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 4.5389 -2.4656 0.0000 O 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.5462 3.0925 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 5.8296 -0.4930 0.0000 C 0 0 6.8694 -1.0919 0.0000 O 0 0 5.8286 1.0079 0.0000 C 0 0 6.8670 1.6092 0.0000 O 0 0 5.8695 2.4881 0.0000 O 0 0 7.1711 3.2336 0.0000 C 0 0 8.2083 2.6300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 24 27 2 0 27 20 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 17 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 9 1 0 33 14 1 0 11 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 7 38 1 0 38 39 1 0 39 3 1 0 39 40 1 0 M END > COC1C(N)CC(OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(OC)c5C(=O)c4c(O)c23)C(=O)CO)OC1C > 77121-90-5 > CCRIS > 1 > . > THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURI UM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986 > 0 > 1 > 0 > 1 > 557.54583 > CV5 $$$$ SciTegic02060916132D 62 68 0 0 0 0 999 V2000 -3.3989 -4.1640 0.0000 C 0 0 -2.3595 -4.7638 0.0000 C 0 0 -2.3597 -5.9638 0.0000 O 0 0 -1.0602 -4.0127 0.0000 O 0 0 -1.0600 -2.4900 0.0000 C 0 0 0.2100 -3.2200 0.0000 C 0 0 0.2100 -4.2200 0.0000 O 0 0 1.4900 -2.4900 0.0000 C 0 0 1.4900 -3.6900 0.0000 C 0 0 2.7600 -3.2200 0.0000 C 0 0 2.7600 -4.4200 0.0000 O 0 0 4.0400 -2.4900 0.0000 C 0 0 4.0400 -1.0400 0.0000 C 0 0 4.7600 0.2300 0.0000 O 0 0 3.4900 0.9500 0.0000 C 0 0 2.7600 -0.3100 0.0000 C 0 0 2.1680 1.0609 0.0000 O 0 0 3.0608 2.2672 0.0000 C 0 0 2.5831 3.3681 0.0000 O 0 0 4.2530 2.1309 0.0000 C 0 0 1.4900 -1.0400 0.0000 C 0 0 0.2100 -0.3100 0.0000 C 0 0 0.2103 1.1840 0.0000 O 0 0 -1.0887 1.9355 0.0000 C 0 0 -1.9551 1.4360 0.0000 O 0 0 -1.0884 3.4364 0.0000 C 0 0 -2.3857 4.1894 0.0000 C 0 0 -2.3822 5.6894 0.0000 C 0 0 -1.0815 6.4365 0.0000 C 0 0 0.2158 5.6835 0.0000 C 0 0 0.2124 4.1835 0.0000 C 0 0 -1.0600 -1.0400 0.0000 C 0 0 -1.0600 0.1600 0.0000 O 0 0 -2.3300 -0.3100 0.0000 C 0 0 -3.6100 -1.0400 0.0000 C 0 0 -4.9083 -0.2930 0.0000 O 0 0 -6.2075 -1.0445 0.0000 C 0 0 -6.2061 -2.2445 0.0000 O 0 0 -7.5083 -0.2960 0.0000 C 0 0 -7.5097 0.9040 0.0000 O 0 0 -8.8074 -1.0475 0.0000 C 0 0 -10.1083 -0.2990 0.0000 N 0 0 -11.4074 -1.0505 0.0000 C 0 0 -11.4060 -2.2505 0.0000 O 0 0 -12.7083 -0.3020 0.0000 C 0 0 -14.0078 -1.0512 0.0000 C 0 0 -15.3064 -0.3004 0.0000 C 0 0 -15.3056 1.1996 0.0000 C 0 0 -14.0061 1.9488 0.0000 C 0 0 -12.7075 1.1981 0.0000 C 0 0 -8.8057 -2.5482 0.0000 C 0 0 -10.1029 -3.3016 0.0000 C 0 0 -10.0991 -4.8016 0.0000 C 0 0 -8.7982 -5.5483 0.0000 C 0 0 -7.5010 -4.7951 0.0000 C 0 0 -7.5048 -3.2951 0.0000 C 0 0 -3.6100 -2.4900 0.0000 C 0 0 -2.3300 -3.2200 0.0000 C 0 0 -2.0200 0.2800 0.0000 C 0 0 -3.1211 0.7571 0.0000 C 0 0 -1.0670 1.0092 0.0000 C 0 0 -4.6504 -3.0880 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 13 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 1 0 21 8 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 22 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 2 0 43 45 1 0 45 46 2 0 46 47 1 0 47 48 2 0 48 49 1 0 49 50 2 0 50 45 1 0 41 51 1 0 51 52 2 0 52 53 1 0 53 54 2 0 54 55 1 0 55 56 2 0 56 51 1 0 35 57 1 0 57 58 2 3 58 5 1 0 58 59 1 0 59 32 1 0 59 60 1 0 59 61 1 0 57 62 1 0 M END > CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(=O)C)C2C(OC(=O)c4ccccc4)C5(O)CC(OC(=O)C(O)C(NC(=O)c6ccccc6)c7ccccc7)C(=C1C5(C)C)C > 33069-62-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 853.90614 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -2.8664 3.6008 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 -1.4990 0.0000 C 0 0 5.1929 -0.7510 0.0000 C 0 0 6.4908 -1.5029 0.0000 C 0 0 6.4885 -3.0029 0.0000 C 0 0 5.1883 -3.7510 0.0000 C 0 0 3.8904 -2.9990 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 8 1 0 14 15 2 0 15 5 1 0 11 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CC(C)Oc1ccc2C(=O)C(=COc2c1)c3ccccc3 > 35212-22-7 > EPA1 > 0 > IPRIFLAVO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 280.31784 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 S 0 0 6.2394 0.5997 0.0000 O 0 0 6.2391 -0.6002 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 M END > CCC(C)OS(=O)(=O)C > 16156-54-0 > CCRIS > 1 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 152.21197 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 M END > ClSC(Cl)(Cl)Cl > 594-42-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 185.8877 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > c1ccc(nc1)c2ccncc2 > 581-47-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 156.18392 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > O=C(OOC(=O)c1ccccc1)c2ccccc2 > 94-36-0 > VITIC > 0 > BENZOYLPE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 242.2268 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 8 11 2 0 11 4 1 0 M END > ON(=O)c1cccc(C=O)c1 > 99-61-6 > EPA1 > 1 > NITROBZAL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 153.13538 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > Cc1ccc(cc1)C(C)(C)C > 98-51-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 148.24473 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 N 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -4.9499 -7.6464 0.0000 O 0 0 -3.9148 -9.7490 0.0000 N 0 0 -5.2156 -10.4976 0.0000 C 0 0 -5.3586 -11.9779 0.0000 C 0 0 -4.2431 -12.9780 0.0000 C 0 0 -3.1028 -12.6044 0.0000 O 0 0 -4.5511 -14.4469 0.0000 C 0 0 -5.9774 -14.9116 0.0000 C 0 0 -6.2882 -16.3790 0.0000 C 0 0 -5.1727 -17.3819 0.0000 C 0 0 -3.7465 -16.9173 0.0000 C 0 0 -3.4357 -15.4499 0.0000 C 0 0 -2.2947 -15.0783 0.0000 F 0 0 -6.8269 -12.2847 0.0000 C 0 0 -7.3188 -13.3792 0.0000 C 0 0 -7.5724 -10.9830 0.0000 N 0 0 -6.5648 -9.8718 0.0000 N 0 0 -6.8033 -8.6957 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 17 27 1 0 27 28 1 0 27 29 2 0 29 30 1 0 30 16 1 0 30 31 1 0 M END > CC1CCCCN1CCCNCC(=O)Nc2c(C(=O)c3ccccc3F)c(C)nn2C > NOCAS_M237 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 429.53088 > CV3 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 2.6974 -5.3449 0.0000 C 0 0 3.3382 -4.3303 0.0000 O 0 0 2.6400 -3.0000 0.0000 C 0 0 1.1000 -3.0600 0.0000 C 0 0 0.1000 -1.9000 0.0000 C 0 0 0.3700 -0.4000 0.0000 C 0 0 1.7400 0.3100 0.0000 C 0 0 3.1600 -0.2800 0.0000 C 0 0 3.5600 -1.7500 0.0000 C 0 0 4.7397 -1.9700 0.0000 O 0 0 2.0200 1.8300 0.0000 C 0 0 1.0100 3.0100 0.0000 C 0 0 -0.5200 2.9400 0.0000 C 0 0 -1.4400 1.6900 0.0000 C 0 0 -2.9300 2.0900 0.0000 C 0 0 -3.9800 0.9900 0.0000 C 0 0 -5.4310 1.3742 0.0000 O 0 0 -5.7458 2.5322 0.0000 C 0 0 -3.6000 -0.4900 0.0000 C 0 0 -4.6509 -1.5605 0.0000 O 0 0 -4.3303 -2.7169 0.0000 C 0 0 -2.1200 -0.8500 0.0000 C 0 0 -1.7270 -2.2988 0.0000 O 0 0 -2.5724 -3.1504 0.0000 C 0 0 -1.0300 0.2100 0.0000 C 0 0 3.4707 2.2211 0.0000 N 0 0 3.8579 3.6711 0.0000 C 0 0 5.0165 3.9834 0.0000 O 0 0 3.0083 4.5186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 3 1 0 9 10 2 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 1 0 23 24 1 0 22 25 2 0 25 6 1 0 25 14 1 0 11 26 1 0 26 27 1 0 27 28 2 0 27 29 1 0 M END > COC1=CC=C2C(=CC1=O)C(CCc3cc(OC)c(OC)c(OC)c23)NC(=O)C > 64-86-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 399.43699 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -6.2949 -3.5530 0.0000 C 0 0 -6.3152 -2.3531 0.0000 O 0 0 -5.0292 -1.5806 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 N 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 0.1046 4.3742 0.0000 O 0 0 1.1273 5.0020 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -2.3912 2.8792 0.0000 O 0 0 -2.3900 4.0792 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 6 1 0 23 24 2 0 24 11 1 0 24 15 1 0 M END > COc1ccc2c(c1)C(=O)c3nccc4cc(OC)c(OC)c2c34 > 70403-81-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 321.32669 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.0612 3.3275 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -4.3376 1.3839 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -5.6744 -0.6846 0.0000 C 0 0 -5.7361 -1.8831 0.0000 Br 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 8 1 0 18 19 2 0 19 11 1 0 19 14 1 0 M END > CN1CC(CBr)CC2C1Cc3c[nH]c4cccc2c34 > 52517-34-7 > CCRIS > 1 > . > GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992 > 0 > 1 > 0 > 1 > 319.23946 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 5.7869 0.0137 0.0000 O 0 0 5.2211 1.0719 0.0000 N 0 0 5.8550 2.0909 0.0000 O 0 0 3.7200 1.1200 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 4 1 0 22 23 2 0 23 7 1 0 23 18 1 0 M END > ON(=O)c1ccc2c3cc4ccccc4cc3c5cccc1c25 > 81316-80-5 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 1 > 0 > 0 > 299.32272 > CV4 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 0.0534 7.2069 0.0000 C 0 0 0.0404 6.0070 0.0000 O 0 0 1.3315 5.2417 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 3.9294 5.2172 0.0000 C 0 0 5.2377 5.9527 0.0000 N 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 6.5159 3.9883 0.0000 O 0 0 7.5616 4.5766 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1928 3.0040 0.0000 N 0 0 5.1911 4.2040 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 5 11 2 0 11 12 1 0 12 13 2 0 13 3 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 15 1 0 28 23 1 0 26 29 1 0 29 30 2 3 30 31 3 0 M END > COc1cc(NS(=O)(=O)C)ccc1Nc2c3ccccc3nc4ccc(cc24)N=N#N > 145531-24-4 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 434.47102 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0246 0.0892 0.0000 C 0 0 -5.2274 -0.8077 0.0000 C 0 0 -5.6058 -1.9465 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 6 1 0 18 19 2 0 19 9 1 0 19 13 1 0 M END > CC(O)c1cc2ccc3cccc4ccc(c1)c2c34 > NOCAS_M273 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 246.30316 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 4 1 0 17 18 2 0 M END > OCCN1C(=O)N(CCO)C(=O)N(CCO)C1=O > 839-90-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 261.2319 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > CC(=O)CCl > 78-95-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 92.5242 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -10.1291 -1.3717 0.0000 Cl 0 0 -7.7903 -1.5136 0.0000 C 0 0 -7.7862 -2.7136 0.0000 Cl 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 5 18 1 0 18 19 2 0 19 2 1 0 M END > Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1 > 101-20-2 > VITIC > 0 > TRICLOCAR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 315.58236 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1cccc(c1)N(=O)O > 99-08-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 139.15186 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -1.7877 -7.0473 0.0000 C 0 0 -1.7750 -5.8473 0.0000 N 0 0 -2.8080 -5.2367 0.0000 C 0 0 -0.4678 -5.1099 0.0000 C 0 0 -0.4519 -3.6092 0.0000 C 0 0 0.8553 -2.8717 0.0000 C 0 0 0.8711 -1.3689 0.0000 C 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 7 1 0 21 16 1 0 M END > CN(C)CCC=C1c2ccccc2CCc3ccccc13 > 50-48-6 > CCRIS > 0 > AMITRIPTY;AMITRYHCL > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 1 > 0 > 0 > 0 > TRAIN > 277.40332 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.6534 -3.5933 0.0000 O 0 0 1.5752 -3.6089 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 10 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2nc3c(cccc3nc2c1)N(=O)O > 105836-99-5 > CCRIS > 1 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 0 > 274.23219 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Br 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Br 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 3 1 0 M END > BrCC1=C(Br)C(=O)OC1 > 199536-62-4 > CCRIS > 1 > . > LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENT S,CHEM. RES. TOXICOL.10(12):1427-1436, 1997 > 0 > 1 > 0 > 1 > 255.89206 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9984 -2.5577 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 6 1 0 15 10 1 0 M END > ONc1cnc2c(c1)nc3ccccn23 > 98046-73-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 200.19671 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 O 0 0 0.5656 5.1112 0.0000 C 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 C 0 0 1.3461 6.3901 0.0000 N 0 0 0.7722 7.4440 0.0000 O 0 0 2.5457 6.3605 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > Nc1nc(cs1)c2oc(cc2)N(=O)O > 38514-71-5 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 213.21378 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 3 0 M END > CC(C=C)C#N > 16529-56-9 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992 > 0 > 0 > 0 > 0 > 81.11578 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Oc1ccc2C(=O)c3ccccc3C(=O)c2c1O > 72-48-0 > EPA1 > 1 > ALIZARIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.21092 > CV3 $$$$ SciTegic02060916132D 25 24 0 0 0 0 999 V2000 12.9999 -1.2000 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 7.8039 2.9994 0.0000 S 0 0 7.8069 4.5002 0.0000 C 0 0 9.1078 5.2488 0.0000 C 0 0 9.1102 6.4488 0.0000 Cl 0 0 10.1459 4.6470 0.0000 Cl 0 0 6.7688 5.1020 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 11 15 1 0 8 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 2 23 1 0 23 24 2 0 23 25 1 0 M END > NC(CCC(=O)NC(CSC(=C(Cl)Cl)Cl)C(=O)NCC(=O)O)C(=O)O > 111574-85-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 436.69593 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.1367 1.8928 0.0000 N 0 0 -2.1332 0.6928 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Nc1cccc2ccc3ccccc3c12 > 17423-48-2 > CCRIS > 0 > . > LATER,DW, PELROY,RA, STEWART,DL, MCFALL,T, BOOTH,GM, LEE,ML,TEDJAMULIA,M AND CASTLE,RN, MICROBIAL MUTAGENICITY OF ISOMERIC TWO-, THREE-, ANDFOUR-RING AMINO POLYCYCLIC AROMATIC HYDROCARBONS, ENVIRON. M UTAGEN.6(4):497-515, 1984 > 0 > 1 > 0 > 1 > 193.24384 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.5870 -3.7544 0.0000 N 0 0 -2.5812 -5.2552 0.0000 C 0 0 -3.8758 -6.0130 0.0000 C 0 0 -3.8669 -7.5130 0.0000 C 0 0 -2.5634 -8.2553 0.0000 C 0 0 -1.2688 -7.4976 0.0000 C 0 0 -1.2777 -5.9976 0.0000 C 0 0 -2.5545 -9.7561 0.0000 S 0 0 -3.5898 -10.3629 0.0000 O 0 0 -1.5116 -10.3496 0.0000 O 0 0 -2.5468 -10.9560 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 2 0 14 17 1 0 5 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 M END > Oc1ccc(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccccc13 > 523-44-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 328.34248 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 4.2386 9.8339 0.0000 C 0 0 4.6355 8.7014 0.0000 O 0 0 3.6578 7.5627 0.0000 C 0 0 2.6256 8.1748 0.0000 C 0 0 3.6398 6.0620 0.0000 C 0 0 4.6720 5.4499 0.0000 O 0 0 2.3316 5.3264 0.0000 C 0 0 1.2995 5.9385 0.0000 O 0 0 2.3137 3.8257 0.0000 O 0 0 1.0055 3.0900 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.5978 1.9688 0.0000 O 0 0 -4.0924 1.8325 0.0000 C 0 0 -4.5952 0.7430 0.0000 O 0 0 -4.9585 3.0582 0.0000 C 0 0 -6.4531 2.9219 0.0000 C 0 0 -7.1457 3.9020 0.0000 C 0 0 -4.4557 4.1478 0.0000 C 0 0 -0.2419 0.7054 0.0000 C 0 0 4.9747 6.8096 0.0000 C 0 0 6.0214 7.3964 0.0000 C 0 0 4.9900 8.0095 0.0000 C 0 0 6.0064 6.1967 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 3 22 23 1 0 21 24 1 0 17 25 1 0 25 11 1 0 25 14 1 0 5 26 1 0 26 27 1 0 26 28 1 0 26 29 1 0 M END > COC(C)C(O)(C(=O)OCC1=CCN2CCC(OC(=O)C(=CC)C)C12)C(C)(C)O > 303-34-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 411.48921 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -5.9522 -0.2949 0.0000 O 0 0 -5.3504 -1.3331 0.0000 N 0 0 -5.9490 -2.3732 0.0000 O 0 0 -3.8500 -1.3300 0.0000 C 0 0 -3.0800 -2.6600 0.0000 C 0 0 -1.5300 -2.6600 0.0000 C 0 0 -0.7600 -1.3300 0.0000 C 0 0 0.7600 -1.3300 0.0000 C 0 0 1.5300 -2.6600 0.0000 C 0 0 3.0800 -2.6600 0.0000 C 0 0 3.8500 -1.3300 0.0000 C 0 0 3.0800 0.0000 0.0000 C 0 0 3.8500 1.3300 0.0000 C 0 0 3.0800 2.6600 0.0000 C 0 0 1.5300 2.6600 0.0000 C 0 0 0.7600 1.3300 0.0000 C 0 0 -0.7600 1.3300 0.0000 C 0 0 -1.5300 2.6600 0.0000 C 0 0 -3.0800 2.6600 0.0000 C 0 0 -3.8500 1.3300 0.0000 C 0 0 -3.0800 0.0000 0.0000 C 0 0 -1.5300 0.0000 0.0000 C 0 0 1.5300 0.0000 0.0000 C 0 0 0.7802 3.9597 0.0000 N 0 0 1.3799 4.9991 0.0000 O 0 0 -0.4198 3.9596 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 4 1 0 21 22 2 0 22 7 1 0 22 17 1 0 16 23 2 0 23 8 1 0 23 12 1 0 15 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1ccc2c3cccc4ccc(c(c5cccc1c25)c34)N(=O)O > 92072-09-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 346.33615 > CV1 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -11.4513 1.3341 0.0000 C 0 0 -10.4109 0.7361 0.0000 C 0 0 -10.4090 -0.4639 0.0000 C 0 0 -11.4491 0.1343 0.0000 C 0 0 -9.1121 1.4882 0.0000 O 0 0 -7.8109 0.7403 0.0000 C 0 0 -7.8090 -0.4597 0.0000 O 0 0 -6.5121 1.4924 0.0000 N 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 11 1 0 21 22 1 0 M END > CC(C)(C)OC(=O)NN=CC1=CN(O)c2ccccc2N1O > 118174-26-8 > CCRIS > 1 > . > NUNOSHIBA,T AND NISHIOKA,H, GENOTOXICITY OF QUINOXALINE 1,4-DIOXIDEDERIVATIVES IN ESCHERICHIA COLI AND SALMONELLA TYPHIMURIUM, MUTAT. RES.217(3):203-209, 1989 > 0 > 0 > 0 > 1 > 306.31712 > CV5 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 C 0 0 2.6004 2.9949 0.0000 C 0 0 3.9020 3.7405 0.0000 C 0 0 4.9392 3.1369 0.0000 C 0 0 3.9072 5.2405 0.0000 C 0 0 2.6108 5.9949 0.0000 C 0 0 1.3092 5.2494 0.0000 C 0 0 0.2720 5.8530 0.0000 O 0 0 2.6159 7.4957 0.0000 C 0 0 3.6569 8.0928 0.0000 C 0 0 1.5786 8.0990 0.0000 C 0 0 2.6195 8.6957 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 4 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 2 1 0 20 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 M END > Cc1cc(Cc2cc(C)cc(c2O)C(C)(C)C)c(O)c(c1)C(C)(C)C > 119-47-1 > EPA1 > 0 > DR9601912 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 340.49897 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > NC(=NO)c1ccc(O)c(O)c1 > 95933-72-5 > CCRIS > 1 > AMIDOX > MIADOKOVA,E, MACAKOVA,K, PODSTAVKOVA,S AND VLECK,D, GENOTOXICPROPERTIES OF THE NEWLY SYNTHESIZED ANTINEOPLASTIC AGENTS AMIDOX, DIDOX ANDTRIMIDOX, PHARMAZIE 52(7):540-544, 1997 > 0 > 0 > 0 > 0 > 168.15002 > CV5 $$$$ SciTegic02060916132D 34 40 0 0 0 0 999 V2000 3.8742 4.9147 0.0000 O 0 0 3.8890 3.7148 0.0000 C 0 0 5.1369 3.0183 0.0000 C 0 0 6.5010 3.7729 0.0000 C 0 0 7.7489 3.0183 0.0000 C 0 0 7.7199 1.3931 0.0000 C 0 0 6.4139 0.6965 0.0000 C 0 0 5.1369 1.4511 0.0000 C 0 0 3.8890 0.6965 0.0000 C 0 0 3.9121 -0.5032 0.0000 O 0 0 2.5249 1.4511 0.0000 C 0 0 2.6120 2.9603 0.0000 C 0 0 1.3350 3.7148 0.0000 C 0 0 0.0290 2.9603 0.0000 C 0 0 0.0000 1.5091 0.0000 C 0 0 -1.2480 0.7546 0.0000 N 0 0 -1.2480 -0.7256 0.0000 C 0 0 -2.5830 -1.4801 0.0000 C 0 0 -3.8599 -0.7256 0.0000 C 0 0 -3.8283 0.4740 0.0000 O 0 0 -5.1950 -1.4221 0.0000 C 0 0 -6.4719 -0.6675 0.0000 C 0 0 -7.7779 -1.4221 0.0000 C 0 0 -7.7779 -3.0473 0.0000 C 0 0 -6.4719 -3.7439 0.0000 C 0 0 -5.1950 -2.9893 0.0000 C 0 0 -3.8599 -3.7439 0.0000 C 0 0 -3.8484 -4.9438 0.0000 O 0 0 -2.5830 -2.9893 0.0000 C 0 0 -1.2480 -3.7439 0.0000 C 0 0 0.0000 -2.9312 0.0000 C 0 0 0.0000 -1.4221 0.0000 C 0 0 1.2770 -0.7256 0.0000 N 0 0 1.2770 0.7546 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 2 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 18 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 17 1 0 32 33 1 0 33 34 2 0 34 11 1 0 34 15 1 0 M END > Oc1c2ccccc2c(O)c3c1ccc4nc5c6C(=O)c7ccccc7C(=O)c6ccc5nc34 > 81-77-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 442.42175 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > CC(=O)Nc1ccc(C)c(N)c1 > 6375-16-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 164.20437 > CV4 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 1.4500 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 C 0 0 -3.3000 -0.8000 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -2.1100 1.2400 0.0000 N 0 0 -0.9200 0.5600 0.0000 C 0 0 0.2500 1.2400 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 1 1 0 11 9 1 0 M END > C1Cc2cccnc2C3OC13 > 130536-46-8 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 1 > 147.17386 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 3.9007 -3.4520 0.0000 C 0 0 3.9007 -2.2520 0.0000 C 0 0 5.2000 -1.5007 0.0000 O 0 0 5.2000 0.0000 0.0000 P 0 0 5.2000 1.2000 0.0000 S 0 0 3.9000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 M END > CCOP(=S)(OCC(C)C)SCCl > 70140-81-7 > CCRIS > 0 > . > VLCEK,D, PODSTAVKOVA,S, MIADOKOVA,E AND SISKOVA,A, TESTING OF THEPOTENTIAL MUTAGENIC EFFECT OF CHLORIZOFOS ON BACTERIA, ACTA FAC. RERUM NAT.UNIV. COMENIANAE, GENET. 17:31-36, 1986 > 0 > 0 > 0 > 1 > 262.7575 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 P 0 0 7.5394 0.1503 0.0000 O 0 0 7.5391 1.3502 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 7 10 1 0 M END > OC(=O)CNCP(=O)(O)O > 1071-83-6 > VITIC > 0 > GLYPHOSAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 169.07308 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5642 -5.0103 0.0000 C 0 0 5.3142 -3.7112 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 1 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 M END > C(Cc1ccccc1)C2CO2 > 1126-76-7 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 148.20168 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 M END > Cc1ccc(cc1)C(=O)O > 99-94-5 > VITIC > 0 > TOLUATEPA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.14792 $$$$ SciTegic02060916132D 37 41 0 0 0 0 999 V2000 5.8840 6.6881 0.0000 C 0 0 5.8799 5.4881 0.0000 C 0 0 4.5783 4.7426 0.0000 O 0 0 4.5730 3.2426 0.0000 C 0 0 5.8695 2.4881 0.0000 C 0 0 7.1711 3.2336 0.0000 C 0 0 8.2083 2.6300 0.0000 N 0 0 7.1763 4.7336 0.0000 C 0 0 8.2176 5.3300 0.0000 O 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 4.5389 -2.4656 0.0000 O 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 5.8296 -0.4930 0.0000 C 0 0 5.8288 0.7070 0.0000 O 0 0 6.8694 -1.0919 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 26 28 2 0 28 22 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 19 2 0 31 32 1 0 32 33 1 0 32 34 2 0 34 11 1 0 34 16 1 0 13 35 1 0 35 36 2 0 35 37 1 0 M END > CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5cccc(O)c5C(=O)c4c(O)c23)C(=O)C > 50935-04-1 > CCRIS > 1 > . > VASIL'EVA,SV, MAKHOVA,EV, EFREMENKOVA,OV AND BARTOSHEVICH,YE:GENOTOXIC AND MUTAGENIC EFFECTS OF ANTITUMOR ANTHRACYCLINES AND AGLYCONES:STUDIES WITH > 0 > 1 > 0 > 1 > 513.49327 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 Br 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > ClCCC(Br)CBr > 108963-23-1 > CCRIS > 0 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 1 > 0 > 1 > 250.35938 > CV2 $$$$ SciTegic02060916132D 55 61 0 0 0 0 999 V2000 -9.4768 8.3946 0.0000 C 0 0 -9.3964 7.1973 0.0000 C 0 0 -8.0500 6.5361 0.0000 O 0 0 -7.9494 5.0394 0.0000 C 0 0 -6.6010 4.3805 0.0000 O 0 0 -5.3556 5.2181 0.0000 C 0 0 -5.4553 6.7148 0.0000 C 0 0 -6.5321 7.2443 0.0000 O 0 0 -4.2090 7.5494 0.0000 C 0 0 -4.2887 8.7468 0.0000 O 0 0 -2.8630 6.8874 0.0000 C 0 0 -1.6142 7.7200 0.0000 C 0 0 -0.5382 7.1889 0.0000 O 0 0 -2.7633 5.3908 0.0000 O 0 0 -4.0094 4.5558 0.0000 C 0 0 -3.9126 3.0581 0.0000 O 0 0 -2.5672 2.4015 0.0000 C 0 0 -1.2698 3.0916 0.0000 C 0 0 0.0000 2.4015 0.0000 C 0 0 0.0000 0.9937 0.0000 C 0 0 1.1042 0.3036 0.0000 C 0 0 0.9974 1.4989 0.0000 C 0 0 2.2911 0.9937 0.0000 C 0 0 3.4781 0.3036 0.0000 C 0 0 3.4781 -1.0765 0.0000 C 0 0 2.2911 -1.6838 0.0000 C 0 0 1.7794 -2.7692 0.0000 C 0 0 1.1042 -1.0765 0.0000 C 0 0 0.0000 -1.7666 0.0000 C 0 0 -1.2698 -1.0765 0.0000 C 0 0 -1.2698 0.3036 0.0000 C 0 0 -2.7880 -0.4969 0.0000 C 0 0 -4.1130 1.5458 0.0000 C 0 0 -5.2255 1.9956 0.0000 C 0 0 -2.5672 0.9937 0.0000 C 0 0 3.8707 -1.7523 0.0000 C 0 0 4.4823 -2.7848 0.0000 O 0 0 4.6071 -0.4445 0.0000 O 0 0 6.1078 -0.4273 0.0000 C 0 0 6.8701 -1.7193 0.0000 O 0 0 8.3700 -1.7052 0.0000 C 0 0 9.1300 -2.9994 0.0000 C 0 0 8.5383 -4.0434 0.0000 O 0 0 9.1078 -0.3991 0.0000 C 0 0 10.3077 -0.3879 0.0000 O 0 0 8.3456 0.8928 0.0000 C 0 0 8.9358 1.9376 0.0000 O 0 0 6.8456 0.8787 0.0000 C 0 0 6.2359 1.9122 0.0000 O 0 0 -9.1954 4.2041 0.0000 C 0 0 -9.1150 3.0067 0.0000 O 0 0 -10.5417 4.8653 0.0000 C 0 0 -11.5384 4.1970 0.0000 O 0 0 -10.6423 6.3619 0.0000 C 0 0 -11.7194 6.8909 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 6 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 21 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 20 1 0 31 32 1 0 32 33 1 0 33 17 1 0 33 34 2 0 31 35 1 0 35 17 1 0 26 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 44 45 1 0 44 46 1 0 46 47 1 0 46 48 1 0 48 39 1 0 48 49 1 0 4 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 2 1 0 54 55 1 0 M END > CC1OC(OC2C(O)C(O)C(CO)OC2OC34CCC5C6(C)CCCC(C)(C6CCC5(CC3=C)C4)C(=O)OC7OC(CO)C(O)C(O)C7O)C(O)C(O)C1O > 64432-06-0 > CCRIS > 0 > . > PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985 > 0 > 0 > 0 > 0 > 788.87279 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 Br 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.4775 -3.7676 0.0000 N 0 0 -1.1797 -2.7945 0.0000 O 0 0 -0.9694 -4.8621 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 7 2 0 5 13 1 0 13 14 2 0 13 15 1 0 M END > COC(=O)C(=Cc1oc(Br)cc1)N(=O)O > 68162-38-9 > CCRIS > 0 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 278.05681 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 M END > CCOc1ccc(cc1)N=O > 3420-97-1 > EPA1 > 1 > NOPHENETP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 151.16256 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.2035 -3.1687 0.0000 C 0 0 4.0102 -3.2959 0.0000 N 0 0 3.5241 -4.3930 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.3548 0.7651 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 N 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 9 11 1 0 11 6 1 0 11 12 1 0 12 13 2 3 13 14 1 0 M END > CN(C)CCN1C=CN(C)C1C=NO > 128879-32-3 > CCRIS > 0 > . > ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF1-(2'-N,N-DIMETHYLAMMONIUMETHYL)-2-HYDROXYIMINOMETHYL-3-METHYLIMIDAZOLIUMDICHLORIDE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST ,LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-385:TOXICOLOGYSER-241, JULY1989 > 0 > 0 > 0 > 0 > 198.26542 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > ClCC(Cl)CBr > NOCAS_M300 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 191.8818 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(Br)c1ccccc1 > 585-71-7 > CCRIS > 0 > . > BALL,JC AND YOUNG,WC, MUTAGENICITY STUDIES OFALPHA,ALPHA'-DIHALOMETHYLBENZENES, ALPHA-METHYLBENZYL HALIDES, AND1-CHLOROMETHYLPYRENE IN THE AMES ASSAY, MUTAT. RES. 191(2):79-84,1987 > 0 > 0 > 0 > 1 > 185.06106 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 M END > Clc1ccccc1C=O > 89-98-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 140.567 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 N 0 0 15.5999 -1.2000 0.0000 C 0 0 16.8999 0.7500 0.0000 N 0 0 17.9393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 M END > CCCCCCCCCCCCN(C)N=O > 55090-44-3 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 228.37422 $$$$ SciTegic02060916132D 50 53 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 5.1933 -1.5053 0.0000 C 0 0 6.4928 -0.7545 0.0000 C 0 0 6.4932 0.4455 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -6.5050 5.2446 0.0000 C 0 0 -7.8065 5.9905 0.0000 C 0 0 -9.1031 5.2364 0.0000 C 0 0 -9.0983 3.7364 0.0000 C 0 0 -7.7969 2.9905 0.0000 C 0 0 -10.4052 5.9826 0.0000 C 0 0 -10.4124 7.4827 0.0000 C 0 0 -11.7150 8.2265 0.0000 C 0 0 -13.0105 7.4703 0.0000 C 0 0 -14.3153 8.2118 0.0000 O 0 0 -15.6104 7.4534 0.0000 C 0 0 -16.9152 8.1949 0.0000 C 0 0 -16.9281 9.6957 0.0000 C 0 0 -18.2338 10.4358 0.0000 C 0 0 -18.2466 11.9365 0.0000 C 0 0 -19.2906 12.5283 0.0000 C 0 0 -18.2103 7.4364 0.0000 C 0 0 -19.5152 8.1780 0.0000 C 0 0 -20.8103 7.4195 0.0000 C 0 0 -22.1151 8.1611 0.0000 C 0 0 -23.4102 7.4026 0.0000 C 0 0 -24.4535 7.9955 0.0000 C 0 0 -13.0033 5.9703 0.0000 C 0 0 -11.7007 5.2265 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 7 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 17 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 38 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 35 49 1 0 49 50 2 0 50 32 1 0 M END > CCCCCCC(CCCC)COc1ccc(cc1)c2ccc(cc2)c3ccc(cc3)c4ccc(OCC(CCCC)CCCCCC)cc4 > 18434-08-7 > CCRIS > 0 > . > WUEBBLES,BJY AND FELTON,JS, EVALUATION OF LASER DYE MUTAGENICITY USINGTHE AMES/ SALMONELLA MICROSOME TEST, ENVIRON. MUTAGEN. 7(4):511-522,1985 > 0 > 1 > 0 > 0 > 675.03644 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(N)cc1N(=O)O > 119-32-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 154.16649 > CV5 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -3.0804 -0.5737 0.0000 Cl 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 M END > ClCC1CO1 > NOCAS_M268 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 92.5242 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 -6.2308 3.6061 0.0000 C 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 N 0 0 -6.4976 0.7577 0.0000 C 0 0 -7.5349 1.3610 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1928 3.0040 0.0000 C 0 0 6.2308 3.6061 0.0000 C 0 0 6.4976 0.7577 0.0000 C 0 0 7.5349 1.3610 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 0.0046 -3.0009 0.0000 C 0 0 -1.2951 -3.7500 0.0000 C 0 0 -1.2962 -5.2500 0.0000 C 0 0 0.0023 -6.0009 0.0000 C 0 0 1.3019 -5.2519 0.0000 C 0 0 1.3030 -3.7519 0.0000 C 0 0 2.6048 -3.0051 0.0000 C 0 0 3.6428 -3.6073 0.0000 O 0 0 2.6073 -2.0051 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 14 20 1 0 20 21 2 3 21 11 1 0 21 22 1 0 22 23 1 0 23 9 1 0 23 24 2 0 24 6 1 0 10 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 30 31 1 0 31 32 2 0 31 33 1 0 M END > CCN(CC)c1ccc2C(=C3C=CC(=N(CC)CC)C=C3Oc2c1)c4ccccc4C(=O)O > 1326-03-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 444.56527 > CV1 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -9.5395 2.9148 0.0000 C 0 0 -8.3461 3.0404 0.0000 O 0 0 -7.4631 1.8269 0.0000 C 0 0 -5.9730 1.9836 0.0000 C 0 0 -4.9669 0.8711 0.0000 C 0 0 -3.6168 1.4950 0.0000 N 0 0 -3.7580 2.9756 0.0000 C 0 0 -2.8632 3.7753 0.0000 O 0 0 -5.2259 3.2843 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 4.8208 1.3475 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 7.0552 2.6770 0.0000 C 0 0 7.6418 3.7238 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 2 0 18 10 1 0 15 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 3 0 M END > COCC1CN(C(=O)O1)c2ccc3nc(sc3c2)C(O)CCC#N > 150366-18-0 > CCRIS > 0 > . > SATO,G ASAKURA,S HAKURA,A TSUTSUI-HIYOSHI,Y KOBAYASHI,N ANDTSUKIDATE,K, ASSESSMENT OF POTENTIAL MUTAGENIC ACTIVITIES OF A NOVELBENZOTHIAZOLE MAO-A INHIBITOR E2011 USING SALMONELLA TYPHIMURIUM YG1029, MUTAT.RES. 472(1-2):163-169, 2000 > 0 > 1 > 0 > 0 > 347.38887 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 M END > COC(=O)C(=C)Cl > 80-63-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 120.5343 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 C 0 0 5.1969 -1.5008 0.0000 C 0 0 6.2351 -2.1026 0.0000 O 0 0 3.8961 -2.2494 0.0000 N 0 0 3.8936 -3.4494 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 M END > CNC(=O)ON(C(=O)NC)C(=O)NC > 24954-53-8 > CCRIS > 0 > . > LEE,MS, LIN,DP AND WANG,CY, MUTAGENICITY OF THE ANTICANCER DRUG,CARACEMIDE, AND RELATED COMPOUNDS FOR SALMONELLA, MUTAT. RES. 172(3):199-209,1986 > 0 > 0 > 0 > 0 > 204.18388 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0058 3.0010 0.0000 O 0 0 -1.0307 3.6057 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 10 1 0 16 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 7 1 0 20 21 2 0 21 3 1 0 14 22 1 0 M END > COc1cc(O)c2c(O)c3C(=O)OC(=Cc3c(OC)c2c1)C > 133740-20-2 > CCRIS > 1 > DR9709873 > VARANDA,EA, RADDI,MSG, DE LUZ,DF, ARAUJO,MCP, GIBRAN,SCA, TAKAHASHI,CSAND VILEGAS,W, MUTAGENIC AND CYTOTOXIC ACTIVITY OF AN ISOCOUMARIN (PAEPALANTINE)ISOLATED FROM PAEPALANTHUS VELLOZIOIDES, TERATOG., CARCINOG., MUTAGEN.17(2):85-95, 1997 > 0 > 0 > 0 > 0 > 302.27875 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.2707 -1.9497 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 2.3239 -0.1258 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2707 -1.9497 0.0000 C 0 0 -2.3239 -0.1258 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 2 1 0 10 11 1 0 M END > CC1(C)CCCC(C)(C)N1O > 2564-83-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 157.25325 > CV5 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 N 0 0 0.0000 6.0000 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 4 13 1 0 13 14 1 0 14 15 1 0 15 1 1 0 15 13 1 0 M END > C1Cc2c(ccc3ncccc23)C4OC14 > 119143-42-9 > CCRIS > 0 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 1 > 197.23254 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.2586 0.1953 0.0000 N 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 6 19 2 0 19 2 1 0 M END > Nc1ccc2c(ccc3c4ccccc4ccc23)c1 > 789-47-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 243.30252 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 M END > CCCCOCCO > 111-76-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 118.17415 $$$$ SciTegic02060916132D 42 43 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4990 5.2481 0.0000 N 0 0 -7.7984 5.9992 0.0000 C 0 0 -7.7986 7.5000 0.0000 C 0 0 -6.7593 8.0998 0.0000 O 0 0 -9.0980 8.2510 0.0000 O 0 0 -9.0983 9.7518 0.0000 C 0 0 -10.1372 10.3523 0.0000 C 0 0 -9.0967 5.2463 0.0000 C 0 0 -10.1369 5.8446 0.0000 O 0 0 -9.0948 3.7454 0.0000 O 0 0 -10.3931 2.9925 0.0000 C 0 0 -10.3916 1.7925 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.4939 0.7411 0.0000 O 0 0 -6.4903 -0.4589 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 5.1998 -2.9940 0.0000 C 0 0 6.2391 -3.5940 0.0000 O 0 0 3.9003 -3.7449 0.0000 O 0 0 3.8999 -5.2457 0.0000 C 0 0 2.8608 -5.8460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 3 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 23 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 20 34 1 0 34 35 1 0 35 36 1 0 34 37 2 0 37 17 1 0 6 38 1 0 38 39 2 0 38 40 1 0 40 41 1 0 41 42 1 0 M END > CCOC(=O)C(=NNc1ccc(cc1OC)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(OC)c2)C(=O)OCC > 103124-59-0 > CCRIS > 0 > . > DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986 > 0 > 0 > 0 > 0 > 586.59036 > CV4 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2800 5.9966 0.0000 C 0 0 -1.2817 7.5095 0.0000 C 0 0 -2.5746 8.2642 0.0000 C 0 0 -2.5673 9.7612 0.0000 C 0 0 -3.8602 10.5159 0.0000 C 0 0 -5.1605 9.7735 0.0000 C 0 0 -5.1678 8.2765 0.0000 C 0 0 -3.8749 7.5218 0.0000 C 0 0 -3.8823 6.0248 0.0000 C 0 0 -5.1897 5.2878 0.0000 S 0 0 -6.2231 5.8980 0.0000 O 0 0 -5.2019 4.0879 0.0000 O 0 0 -6.2349 4.6982 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 17 1 0 22 23 2 0 23 14 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 M END > Oc1ccc2ccccc2c1N=Nc3ccc4ccccc4c3S(=O)(=O)O > 1248-18-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 378.40115 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > OC(=O)c1cccc2cccnc12 > 86-59-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 173.16807 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 6.9440 -0.8143 0.0000 C 0 0 5.9056 -1.4158 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 0.7255 3.0922 0.0000 O 0 0 -0.3098 3.6990 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 3.3133 -2.9221 0.0000 O 0 0 4.3558 -3.5165 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 17 18 1 0 18 19 1 0 M END > COc1ccc2c(OC)c3CCOc3nc2c1OC > 83-95-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 261.2732 > CV5 $$$$ SciTegic02060916132D 38 41 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 C 0 0 -2.3272 -3.6028 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4990 0.0000 C 0 0 5.1908 -0.7524 0.0000 C 0 0 5.1970 0.4475 0.0000 C 0 0 6.4945 -1.5201 0.0000 C 0 0 6.4905 -3.0171 0.0000 C 0 0 7.7851 -3.7689 0.0000 C 0 0 9.0884 -3.0245 0.0000 C 0 0 10.1252 -3.6287 0.0000 C 0 0 9.0936 -1.8245 0.0000 C 0 0 7.7811 -5.2660 0.0000 C 0 0 8.8187 -5.8687 0.0000 O 0 0 6.4825 -6.0112 0.0000 C 0 0 6.4794 -7.2112 0.0000 O 0 0 5.1878 -5.2594 0.0000 C 0 0 3.8877 -6.0092 0.0000 C 0 0 3.8862 -7.2092 0.0000 O 0 0 5.1919 -3.7624 0.0000 C 0 0 3.8973 -3.0106 0.0000 C 0 0 2.8582 -3.6109 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 4 1 0 19 12 1 0 15 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 25 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 31 33 2 0 33 34 1 0 34 35 2 0 33 36 1 0 36 24 1 0 36 37 2 0 37 20 1 0 37 38 1 0 M END > CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)c3c(C)cc4c(C(C)C)c(O)c(O)c(C=O)c4c3O > 303-45-7 > EPA1 > 0 > AC-1;GOSSYPOAC;GOSSYPOFO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 518.55439 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -5.2118 0.7566 0.0000 C 0 0 -6.2490 1.3600 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2964 -2.9981 0.0000 C 0 0 0.2576 -3.5988 0.0000 F 0 0 2.3358 -3.5978 0.0000 F 0 0 1.2970 -4.1981 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 1 0 15 16 2 0 16 6 1 0 10 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > CCN(CC)c1ccc2C(=CC(=O)Oc2c1)C(F)(F)F > 41934-47-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 285.26166 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 5.6741 2.1833 0.0000 C 0 0 6.0398 1.0404 0.0000 C 0 0 7.2125 0.7860 0.0000 O 0 0 5.0302 -0.0701 0.0000 N 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -4.8537 0.0583 0.0000 O 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > CC(=O)Nc1ccc2c3ccc(O)cc3c4cccc1c24 > 192705-53-6 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 275.30131 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -0.0267 3.7021 0.0000 O 0 0 1.0055 3.0900 0.0000 N 0 0 2.0514 3.6782 0.0000 O 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 N 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 S 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -0.2419 0.7054 0.0000 N 0 0 3.6284 1.1358 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 6.4140 2.2411 0.0000 C 0 0 7.5299 2.6823 0.0000 Cl 0 0 5.2389 3.1734 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 4 1 0 11 7 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > ON(=O)c1c(nc2SCCn12)c3ccc(Cl)cc3 > 106636-49-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 283.734 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 C 0 0 0.5656 5.1112 0.0000 C 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.2803 3.5354 0.0000 S 0 0 -1.9049 6.1313 0.0000 N 0 0 -3.0846 5.9112 0.0000 O 0 0 -1.5061 7.2631 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 10 12 1 0 12 13 2 0 12 14 1 0 M END > Nc1nc(cs1)c2ccc(s2)N(=O)O > 34801-16-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 229.27937 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 5.6440 -1.2674 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 O 0 0 1.9924 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 C 0 0 -0.5831 -0.6682 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 13 14 2 3 14 2 1 0 M END > O=C1Oc2cc3occc3cc2C=C1 > 66-97-7 > EPA1 > 0 > PSORALEN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 186.16354 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8329 -3.0529 0.0000 C 0 0 3.1255 -2.0835 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 0.0031 2.7742 0.0000 N 0 0 1.0432 3.3727 0.0000 O 0 0 -1.0351 3.3760 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 5 2 0 10 11 1 0 7 12 1 0 12 13 2 0 12 14 1 0 M END > COC(=O)c1oc(c(Cl)c1Cl)N(=O)O > 122587-22-8 > CCRIS > 1 > . > HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995 > 0 > 0 > 0 > 0 > 242.0136 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 Cl 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 7 17 1 0 17 18 2 0 18 4 1 0 M END > ON(=O)c1ccc(C=Cc2ccc(Cl)cc2)cc1 > 14064-55-2 > CCRIS > 1 > . > HOOBERMAN,BH, BREZZELL,MD, DAS,SK, YOU,Z AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE GENOTOXICITY OF 4-NITROSTILBENE DERIVATIVES, MUTAT.RES. 341(1): 57-69, 1994 > 0 > 1 > 0 > 0 > 261.70358 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.0178 -4.7292 0.0000 C 0 0 1.7978 -3.5496 0.0000 O 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0691 -2.9718 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 2.0701 0.1641 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 1.9166 2.2280 0.0000 C 0 0 0.0913 1.1770 0.0000 O 0 0 0.6092 0.0290 0.0000 O 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 1 0 13 5 1 0 13 14 2 0 M END > COC(=O)C12OC1(C)C(C)(O)OC2=O > NOCAS_M110 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 202.1614 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 M END > CCCCN(CCCC)N=O > 924-16-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 158.24131 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 5.8362 -4.7165 0.0000 C 0 0 4.6404 -4.6168 0.0000 O 0 0 4.0000 -3.2600 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.2400 -0.5900 0.0000 C 0 0 4.9350 0.3883 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 -0.1300 2.4500 0.0000 C 0 0 0.7432 3.6702 0.0000 O 0 0 0.2480 4.7632 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -2.5400 1.3200 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.8600 -2.8000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -0.3500 -0.1800 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 1.8000 -1.7200 0.0000 C 0 0 2.4500 -3.1200 0.0000 C 0 0 1.5865 -4.3469 0.0000 O 0 0 2.0902 -5.4361 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 1 0 22 15 1 0 22 23 2 0 23 10 1 0 23 24 1 0 24 25 1 0 25 7 1 0 25 26 2 0 26 3 1 0 26 27 1 0 27 28 1 0 M END > COc1cc(O)c2C(=O)c3c(OC)cc4OC5OCCC5c4c3Oc2c1OC > 74494-65-8 > CCRIS > 0 > . > MORI,H, SUGIE,S, YOSHIMI,N, KITAMURA,J, NIWA,M, HAMASAKI,T ANDKAWAI,K, GENOTOXIC EFFECTS OF A VARIETY OF STERIGMATOCYSTIN-RELATED COMPOUNDS INTHE HEPATOCYTE/DNA-REPAIR TEST AND THE SALMONELLA MICROSOM E ASSAY, MUTAT. RES.173(3):217-222, 1986 > 0 > 1 > 0 > 1 > 386.35211 > CV1 $$$$ SciTegic02060916132D 44 44 0 0 0 0 999 V2000 2.3294 -30.6349 0.0000 C 0 0 2.8521 -29.5547 0.0000 C 0 0 2.0098 -28.3126 0.0000 C 0 0 2.6635 -26.9616 0.0000 C 0 0 1.8211 -25.7195 0.0000 C 0 0 2.4748 -24.3685 0.0000 C 0 0 1.6325 -23.1263 0.0000 C 0 0 2.2862 -21.7754 0.0000 C 0 0 1.4438 -20.5332 0.0000 C 0 0 2.0975 -19.1822 0.0000 C 0 0 1.2552 -17.9401 0.0000 C 0 0 1.9089 -16.5891 0.0000 C 0 0 1.0665 -15.3470 0.0000 C 0 0 1.7202 -13.9960 0.0000 C 0 0 0.8779 -12.7538 0.0000 C 0 0 1.5316 -11.4028 0.0000 C 0 0 0.6893 -10.1607 0.0000 C 0 0 1.3430 -8.8097 0.0000 C 0 0 2.5398 -8.7227 0.0000 O 0 0 0.5006 -7.5676 0.0000 O 0 0 1.1543 -6.2166 0.0000 C 0 0 0.3120 -4.9744 0.0000 C 0 0 0.9657 -3.6235 0.0000 O 0 0 0.1233 -2.3813 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 2.2271 -0.8533 0.0000 O 0 0 2.8382 0.5174 0.0000 C 0 0 4.3308 0.6744 0.0000 C 0 0 4.9420 2.0452 0.0000 O 0 0 6.1354 2.1707 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6375 0.8602 0.0000 O 0 0 -2.9474 2.3287 0.0000 C 0 0 -4.3738 2.7954 0.0000 C 0 0 -4.6837 4.2639 0.0000 O 0 0 -5.8242 4.6371 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 O 0 0 -3.1255 -2.0835 0.0000 C 0 0 -4.0102 -3.2959 0.0000 C 0 0 -5.5026 -3.1369 0.0000 O 0 0 -6.2099 -4.1062 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 25 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 33 39 1 0 39 25 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 M END > CCCCCCCCC=CCCCCCCCC(=O)OCCOCC1(OCCOC)OCC(OCCOC)C1OCCOC > 9005-65-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 632.86596 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -8.8299 -0.9266 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 1 0 15 17 1 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > CN(C)c1ccc(Cc2ccc(cc2)N(C)C)cc1 > 101-61-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 254.36997 > TRAIN $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > ON(=O)c1ccc(Br)c(c1)N(=O)O > 584-48-5 > CCRIS > 1 > . > KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICI ENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987 > 0 > 1 > 0 > 0 > 251.03477 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -3.9021 3.7404 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 Cl 0 0 -2.6108 5.9949 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -0.2721 5.8530 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 5 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > COc1cc(Oc2ccc(Cl)cc2Cl)cc(c1)N(=O)O > 32861-85-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 316.13674 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Nc1ccccc1c2ccccc2 > 2185-92-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 169.22244 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > CCc1ccc(C)cc1 > 622-96-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.19158 > CV1 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 6.0411 -0.1739 0.0000 O 0 0 5.0100 0.4400 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 4.9972 -2.4363 0.0000 N 0 0 4.9929 -3.6363 0.0000 O 0 0 6.0387 -1.8404 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 21 22 1 0 22 6 1 0 22 10 2 0 8 23 1 0 23 24 2 0 23 25 1 0 M END > Oc1cccc2c1c(cc3[nH]c4ccc5ccccc5c4c23)N(=O)O > 188970-83-4 > CCRIS > 1 > . > XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997 > 0 > 1 > 0 > 0 > 330.33675 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 F 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Fc1ccc2ccc3cccnc3c2c1 > 163275-61-4 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 0 > 0 > 1 > 197.20772 > CV3 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -2.9356 -3.7732 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 5 1 0 17 9 1 0 6 18 1 0 18 2 1 0 18 19 1 0 M END > OC1C=Cc2c(ccc3c4CCCc4ccc23)C1O > 145627-68-5 > CCRIS > 1 > . > PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOG ENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993 > 0 > 1 > 0 > 0 > 252.30774 > CV5 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.4939 0.7411 0.0000 N 0 0 -6.4903 -0.4589 0.0000 O 0 0 -7.5351 1.3377 0.0000 O 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4989 4.9473 0.0000 O 0 0 -7.5380 3.1475 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 11 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 2 0 21 4 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > ON(=O)c1ccc(c2ccc(c(c2)N(=O)O)N(=O)O)c(c1)N(=O)O > 106323-85-7 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 1 > 0 > 0 > 342.26156 > CV4 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 -3.4347 -5.9906 0.0000 C 0 0 -2.2389 -5.8901 0.0000 C 0 0 -1.3815 -7.1219 0.0000 C 0 0 0.1038 -6.9966 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -2.3441 4.1213 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1.4719 -7.6116 0.0000 C 0 0 2.6653 -7.4861 0.0000 C 0 0 1.0117 -8.7198 0.0000 C 0 0 -1.7285 -4.8041 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 12 16 2 0 16 17 1 0 17 10 2 0 5 18 1 0 18 4 1 0 18 19 1 0 18 20 1 0 2 21 1 0 M END > CC(=CC1C(C(=O)OCc2oc(CC#C)cc2)C1(C)C)C > NOCAS_M64 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 286.36548 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Cl 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 N 0 0 6.0553 6.0958 0.0000 N 0 0 6.4296 7.2359 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 3 15 16 3 0 9 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 M END > Nc1nc(Cl)c2ncn(CC(O)CN=N#N)c2n1 > 133762-81-9 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 268.66306 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 2 1 0 M END > Oc1cc(O)c2ccccc2n1 > 86-95-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 161.15738 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > O=C(Nc1ccccc1)Nc2ccccc2 > 102-07-8 > EPA1 > 0 > CARBANILI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.24718 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.0907 -2.3426 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 5 1 0 11 12 1 0 M END > Cc1ccc2c(c1)nc(N)n2C > 39860-12-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 161.20373 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 8.9483 -1.2543 0.0000 C 0 0 7.9019 -0.6669 0.0000 C 0 0 6.6108 -1.4320 0.0000 O 0 0 5.3021 -0.6973 0.0000 C 0 0 5.2880 0.5026 0.0000 O 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CCOC(=O)C1OC1c2ccccc2 > 121-39-1 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 192.21118 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > OC(=O)CBr > 79-08-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 138.94801 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -2.3021 8.1016 0.0000 Cl 0 0 -1.2652 7.4976 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 2.3744 8.0833 0.0000 Cl 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 7 22 2 0 22 2 1 0 M END > Clc1cc(Cl)cc(NS(=O)(=O)c2cccc3cccnc23)c1 > 158729-29-4 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 353.2231 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 3 0 M END > OCCC#N > 109-78-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 71.0779 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 4.3482 -0.0817 0.0000 N 0 0 5.3989 0.4980 0.0000 O 0 0 4.3252 -1.2815 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2ccc3c(cccc3c2c1)N(=O)O > 159092-67-8 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25607 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CN(C)C(=O)Cl > 79-44-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 107.53884 > CV5 $$$$ SciTegic02060916132D 38 43 0 0 0 0 999 V2000 -7.2590 3.5870 0.0000 C 0 0 -6.2184 2.9893 0.0000 N 0 0 -4.9210 3.7422 0.0000 C 0 0 -3.6203 2.9951 0.0000 C 0 0 -3.6168 1.4950 0.0000 N 0 0 -4.9143 0.7422 0.0000 C 0 0 -6.2150 1.4893 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9141 1.2716 0.0000 C 0 0 6.4312 1.1821 0.0000 C 0 0 7.0849 -0.1724 0.0000 C 0 0 8.5214 -0.5806 0.0000 N 0 0 8.5734 -2.0823 0.0000 C 0 0 7.1884 -2.5843 0.0000 N 0 0 6.2568 -1.4172 0.0000 C 0 0 4.7549 -1.3378 0.0000 C 0 0 9.8169 -2.9225 0.0000 C 0 0 9.8238 -4.4175 0.0000 C 0 0 11.1268 -5.1607 0.0000 C 0 0 12.4219 -4.4040 0.0000 C 0 0 12.4141 -2.9040 0.0000 C 0 0 11.1111 -2.1608 0.0000 C 0 0 13.7271 -5.1449 0.0000 N 0 0 15.0218 -4.3859 0.0000 C 0 0 16.3270 -5.1269 0.0000 C 0 0 17.3622 -4.5200 0.0000 Cl 0 0 13.7406 -6.6457 0.0000 C 0 0 15.0466 -7.3852 0.0000 C 0 0 15.0574 -8.5852 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 1 0 15 16 2 0 16 8 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 20 1 0 24 25 2 0 25 17 1 0 22 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 29 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 32 36 1 0 36 37 1 0 37 38 1 0 M END > CN1CCN(CC1)c2ccc3[nH]c(nc3c2)c4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl > 166546-19-6 > CCRIS > 0 > . > FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995 > 0 > 1 > 0 > 1 > 548.50933 > CV2 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4969 -0.4591 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -11.4377 3.5886 0.0000 F 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2643 -2.2302 0.0000 C 0 0 2.5453 -3.0105 0.0000 C 0 0 2.5101 -4.5101 0.0000 C 0 0 1.1938 -5.2294 0.0000 C 0 0 1.1656 -6.4291 0.0000 Cl 0 0 -0.0872 -4.4491 0.0000 C 0 0 -0.0520 -2.9495 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 5 18 1 0 18 19 1 0 19 2 1 0 2 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 M END > OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c3ccc(Cl)cc3 > 52-86-8 > EPA1 > 0 > HALOPERID > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 1 > 0 > 375.86422 > TRAIN $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9506 -0.8952 0.0000 O 0 0 -3.9141 -2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 F 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 N 0 0 7.5333 3.5932 0.0000 C 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 17 11 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 18 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2cc(F)c(cc12)N3CCN(C)CC3 > 70458-92-3 > EPA1 > 1 > PEFLOXACI;PEFLOXMES > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 333.3574 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 2 1 0 M END > ON1=Cc2ccccc2C=N1 > 18636-89-0 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 0 > 148.16192 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1.2761 -0.7669 0.0000 C 0 0 1.2770 -1.9669 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CCC(Br)(CC)C(=O)NC(=O)N > 77-65-6 > VITIC > 0 > CARBROMAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 237.09432 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 5.3528 8.5884 0.0000 C 0 0 5.3547 7.3884 0.0000 C 0 0 4.0567 6.6350 0.0000 O 0 0 4.0591 5.1342 0.0000 C 0 0 5.0995 4.5362 0.0000 O 0 0 2.7611 4.3808 0.0000 C 0 0 2.7635 2.8800 0.0000 S 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 8 1 0 24 25 2 0 25 11 1 0 25 20 1 0 M END > CCOC(=O)CSc1ccc2c3ccccc3C(=O)c4cccc1c24 > 69658-14-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 348.41493 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 -3.2716 2.7526 0.0000 C 0 0 -3.2550 4.2431 0.0000 C 0 0 -2.2088 4.8308 0.0000 O 0 0 -4.5456 5.0091 0.0000 C 0 0 -4.5310 6.5090 0.0000 C 0 0 -5.8226 7.2717 0.0000 C 0 0 -7.1289 6.5345 0.0000 C 0 0 -7.1437 5.0346 0.0000 C 0 0 -5.8520 4.2719 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CC(=O)Nc1ccc(cc1)C2OC2C(=O)c3ccccc3 > NOCAS_M33 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 281.3059 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 6.2431 -2.0994 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 3 8 1 0 8 9 2 0 M END > CCN(CCCO)N=O > 61734-88-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 132.16098 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 N 0 0 -7.8003 1.4887 0.0000 N 0 0 -8.8408 2.0865 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 3 12 13 3 0 6 14 1 0 14 15 2 3 15 2 1 0 M END > NC1=NC(=O)N(CC(O)CN=N#N)C=C1 > 133762-86-4 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 210.19329 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Cc1ccc(C=C)cc1 > 25013-15-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 118.1757 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 3.1278 -2.8395 0.0000 C 0 0 2.0918 -3.4450 0.0000 C 0 0 2.0985 -4.6450 0.0000 O 0 0 0.7883 -2.7010 0.0000 O 0 0 0.7800 -1.2000 0.0000 C 0 0 1.9100 -0.4600 0.0000 C 0 0 3.0600 -1.2000 0.0000 C 0 0 4.2000 -0.4600 0.0000 C 0 0 5.2067 0.1931 0.0000 C 0 0 4.2004 -1.6600 0.0000 C 0 0 4.2000 1.0000 0.0000 C 0 0 1.9100 1.0000 0.0000 C 0 0 0.7800 1.7400 0.0000 C 0 0 0.7883 3.2410 0.0000 C 0 0 1.8305 3.8359 0.0000 O 0 0 -0.3600 1.0000 0.0000 C 0 0 -1.3200 0.2600 0.0000 C 0 0 -0.3600 -0.4600 0.0000 C 0 0 0.3271 0.5238 0.0000 C 0 0 -0.8720 2.3960 0.0000 C 0 0 -0.1016 3.3160 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 6 1 0 12 13 2 3 13 14 1 0 14 15 2 0 13 16 1 0 16 17 1 0 17 18 1 0 18 5 1 0 18 16 1 0 18 19 1 0 16 20 1 0 20 21 2 0 M END > CC(=O)OC1C2CC(C)(C)CC2=C(C=O)C3(CC13C)C=O > 108893-54-5 > CCRIS > 0 > . > ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989 > 0 > 0 > 0 > 1 > 290.35418 > CV1 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -7.2910 -0.7164 0.0000 O 0 0 -6.5566 0.2326 0.0000 N 0 0 -7.0116 1.3430 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 11 1 0 8 21 2 0 21 4 1 0 M END > ON(=O)c1ccc2c(ccc3c4ccccc4ccc23)c1 > 3989-90-0 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 275.30131 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc2nc3ccc(N)cc3nc2c1 > 7704-40-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 210.23459 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 2 1 0 15 9 1 0 M END > CC1c2ccccc2c3ccc(C)cc13 > NOCAS_M79 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 194.27166 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -2.5848 6.0040 0.0000 C 0 0 -2.5806 7.2040 0.0000 N 0 0 -3.8864 5.2585 0.0000 C 0 0 -3.8915 3.7585 0.0000 C 0 0 -5.1955 3.0153 0.0000 N 0 0 -6.2317 3.6204 0.0000 O 0 0 -5.2017 1.8153 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 2 0 18 2 1 0 17 19 1 0 19 20 2 0 19 21 1 0 M END > Nc1ccc(Cc2ccc(N)cc2N(=O)O)c(c1)N(=O)O > 26946-33-8 > CCRIS > 1 > . > MESSERLY,EA, FEKETE,JE, WADE,DR AND SINSHEIMER,JE,STRUCTURE-MUTAGENICITY RELATIONSHIP OF BENZIDINE ANALOGUES, ENVIRON. MOL.MUTAGEN. 10:263-274, 1987 > 0 > 0 > 0 > 0 > 292.29053 > CV2 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.0244 4.0756 0.0000 O 0 0 4.4505 2.0415 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 Cl 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 9 14 2 0 14 15 1 0 14 16 1 0 16 6 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 M END > COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c3ccc(Cl)cc3 > 53-86-1 > VITIC > 0 > CHINO-137;INDOMEARG;INDOMEMEG;INDOMETNA;IMDOMETIA;INDOMELYS > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 357.78764 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 4.3663 2.9323 0.0000 N 0 0 4.3727 4.1323 0.0000 O 0 0 5.4025 2.3270 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 13 17 1 0 17 18 2 0 17 19 1 0 8 20 2 0 20 4 1 0 M END > ON(=O)c1ccc2c(CCc3cc(ccc23)N(=O)O)c1 > 69533-68-2 > CCRIS > 1 > . > HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTI TUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988 > 0 > 1 > 0 > 0 > 274.27196 > CV5 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 N 0 0 4.2449 4.2986 0.0000 C 0 0 5.7359 4.1352 0.0000 C 0 0 6.0412 2.6666 0.0000 N 0 0 4.7388 1.9224 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 5 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 12 24 1 0 24 25 2 0 24 26 1 0 M END > Cc1c(Cn2ccnc2)c3cc(ccc3n1Cc4ccccc4)N(=O)O > 150446-04-1 > CCRIS > 1 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 348.3984 > CV5 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -4.0312 -5.2379 0.0000 C 0 0 -5.4984 -5.5497 0.0000 S 0 0 -6.2484 -4.2507 0.0000 C 0 0 -5.2447 -3.1360 0.0000 C 0 0 -7.7381 -4.0910 0.0000 N 0 0 -8.2246 -2.9941 0.0000 O 0 0 -8.4452 -5.0606 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 12 1 0 15 17 1 0 17 18 2 0 17 19 1 0 8 20 2 0 20 4 1 0 M END > ON(=O)c1cccc(NC(=O)c2csc(c2)N(=O)O)c1 > 146795-45-1 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 297.28713 > CV4 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > OCCCBr > 627-18-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 138.99108 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > CCCOC(=O)C(=C)C > 2210-28-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.16897 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 6.1948 -2.2606 0.0000 O 0 0 5.5976 -1.2198 0.0000 C 0 0 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 21 22 1 0 22 23 2 0 23 6 1 0 23 10 1 0 M END > Oc1cccc2c1ccc3nc4ccc5ccccc5c4cc23 > 105467-67-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 295.33402 > CV1 $$$$ SciTegic02060916132D 28 27 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 P 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 13.0030 -1.5008 0.0000 C 0 0 14.0431 -2.0994 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 C 0 0 9.1030 2.2508 0.0000 O 0 0 10.4038 2.9994 0.0000 C 0 0 10.4069 4.5002 0.0000 C 0 0 9.1100 5.2556 0.0000 C 0 0 9.1138 6.4556 0.0000 C 0 0 11.7077 5.2488 0.0000 C 0 0 11.7108 6.7496 0.0000 C 0 0 13.0117 7.4982 0.0000 C 0 0 13.0141 8.6982 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 10 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 22 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC > NOCAS_M390 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 418.6337 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0246 0.0892 0.0000 O 0 0 -5.2274 -0.8077 0.0000 N 0 0 -5.6058 -1.9465 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 5.0673 1.4206 0.0000 N 0 0 5.8067 0.4754 0.0000 O 0 0 5.5166 2.5333 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 6 2 0 18 19 1 0 19 9 1 0 19 13 2 0 11 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cc2CCc3cc(cc4ccc(c1)c2c34)N(=O)O > 117929-12-1 > CCRIS > 1 > . > HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTI TUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988 > 0 > 1 > 0 > 0 > 298.29335 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6390 -3.6012 0.0000 C 0 0 2.5997 -3.0012 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 3.6378 -0.9001 0.0000 C 0 0 3.6383 -2.0999 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CCC(C)(C)c1ccc(O)cc1 > 80-46-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 164.24413 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 2 6 1 0 M END > ClC(=C(Cl)Cl)Cl > 127-18-4 > VITIC > 0 > TETRACETH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 1 > 165.8334 > TRAIN $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 N 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.4057 -5.9280 0.0000 O 0 0 3.0890 -4.7091 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 4 1 0 2 9 1 0 9 10 2 0 9 11 1 0 M END > NC(Cn1ccnc1)C(=O)O > 114717-14-5 > CCRIS > 1 > . > ZOEHRER,E, ALBERTINI,S, GOCKE,E AND KNASMUELLER,S, MUTATION INDUCTIONAND MUTATION SPECTRA OF S. TYPHIMURIUM TA100 AFTER EXPOSURE TO ISOHISTIDINES,MUTAT. RES. 356(2):155-161, 1996 > 0 > 0 > 0 > 0 > 155.15456 > CV3 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 P 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -2.5738 -0.0191 0.0000 O 0 0 -2.5724 -1.5199 0.0000 C 0 0 -1.2742 -2.2714 0.0000 C 0 0 -1.2758 -3.7714 0.0000 C 0 0 -2.5757 -4.5200 0.0000 C 0 0 -3.8739 -3.7686 0.0000 C 0 0 -3.8723 -2.2686 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 9 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 7 25 1 0 25 26 2 0 26 4 1 0 M END > CC(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1 > 28108-99-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 368.3628 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > O1C2C1c3cc4ccccc4c5ccc6cccc2c6c35 > 37574-47-3 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 1 > 1 > 0 > 1 > TRAIN > 268.30867 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Cc1c2ccccc2cc3ccccc13 > 779-02-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 192.25578 > CV1 $$$$ SciTegic02060916132D 22 21 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 O 0 0 19.4998 0.7500 0.0000 O 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.4392 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > CCCCOC(=O)CCCCCCCCC(=O)OCCCC > 109-43-3 > EPA1 > 0 > DIBUTSEBA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 314.46016 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.8024 -2.6887 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 9.0990 -0.7364 0.0000 C 0 0 10.1394 -1.3343 0.0000 O 0 0 9.0969 0.4636 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 M END > CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O > 50648-96-9 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 19 84 > 0 > 0 > 0 > 0 > 292.11534 > CV2 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 -4.5015 1.8773 0.0000 C 0 0 -4.5015 0.3432 0.0000 C 0 0 -3.2298 -0.3634 0.0000 C 0 0 -3.2298 -1.8975 0.0000 C 0 0 -1.9177 -2.6242 0.0000 C 0 0 -0.6460 -1.8975 0.0000 C 0 0 0.6258 -2.6242 0.0000 C 0 0 1.9379 -1.8975 0.0000 C 0 0 3.2096 -2.6242 0.0000 C 0 0 4.5217 -1.8975 0.0000 C 0 0 4.5217 -0.3634 0.0000 C 0 0 3.2096 0.3432 0.0000 C 0 0 3.2096 1.8773 0.0000 C 0 0 1.9379 2.6646 0.0000 C 0 0 0.6258 1.8773 0.0000 C 0 0 -0.6460 2.6646 0.0000 C 0 0 -1.9177 1.8773 0.0000 C 0 0 -3.2298 2.6646 0.0000 C 0 0 -1.9177 0.3432 0.0000 C 0 0 -0.6460 -0.3634 0.0000 C 0 0 0.6258 0.3432 0.0000 C 0 0 1.9379 -0.3634 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 1 1 0 17 19 1 0 19 3 1 0 19 20 2 0 20 6 1 0 20 21 1 0 21 15 1 0 21 22 2 0 22 8 1 0 22 12 1 0 M END > C1Cc2ccc3cc4CCCc5ccc6cc(C1)c2c3c6c45 > 35281-34-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 282.37831 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 7.7798 -11.7187 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5955 -2.7031 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 12 1 0 M END > CCCCCCCC(=O)CCc1ccc(O)c(OC)c1 > 27113-22-0 > EPA1 > 0 > DR0027235 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 278.38654 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6394 0.8543 0.0000 N 0 0 -3.7533 -0.1515 0.0000 C 0 0 -3.5017 -1.3249 0.0000 O 0 0 -5.1816 0.3093 0.0000 N 0 0 -6.2955 -0.6966 0.0000 C 0 0 -7.7238 -0.2358 0.0000 C 0 0 -8.6144 -1.0400 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 7 15 1 0 15 4 1 0 M END > ON(=O)c1cnc(NC(=O)NCCCl)s1 > 3311-98-6 > CCRIS > 1 > BA-30515 > HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985 > 0 > 1 > 0 > 0 > 252.67866 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 M END > CCCCOC(=O)c1ccccc1C(=O)OC2CCCCC2 > 84-64-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 304.38075 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -3.3866 4.3100 0.0000 C 0 0 -4.0003 3.2788 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 -1.7832 1.7988 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 8 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 3 1 0 M END > CCc1nc2ccc3ccc4ccc(O)cc4c3c2[nH]1 > 114460-41-2 > CCRIS > 1 > . > FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER > 0 > 1 > 0 > 1 > 262.30586 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 Cl 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > ClC(=O)c1ccccc1C(=O)Cl > 88-95-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 203.02216 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > CCc1cccc2cccnc12 > 19655-56-2 > CCRIS > 1 > . > SMITH,CJ, HANSCH,C AND MORTON,MJ, QSAR TREATMENT OF MULTIPLETOXICITIES: THE MUTAGENICITY AND CYTOTOXICITY OF QUINOLINES, MUTAT. RES.379(2):167-175, 1997 > 1 > 1 > 0 > 1 > TRAIN > 157.21173 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 M END > CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1 > 330-54-1 > EPA1 > 1 > DIURON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 233.0945 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1ccc(N)cc1Cl > 95-74-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 141.59812 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -0.2116 -4.0497 0.0000 O 0 0 -1.2534 -3.4542 0.0000 N 0 0 -2.2898 -4.0591 0.0000 O 0 0 -1.2594 -1.9530 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -2.5371 0.2373 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 0.8944 2.4276 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 4 1 0 14 15 2 0 15 7 1 0 15 10 1 0 M END > ON(=O)c1ccc2CCc3cccc1c23 > 602-87-9 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 201.22123 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 15 5 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc2cc3ccc(N)cc3nc2c1 > 952-23-8 > VITIC > 1 > PROFLAVIN;PROFLAHCL;PROFLAVSU > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 209.24654 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.2121 3.8625 0.0000 O 0 0 0.7463 5.2884 0.0000 C 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.2149 3.8587 0.0000 C 0 0 1.6225 6.5037 0.0000 N 0 0 1.1311 7.5985 0.0000 O 0 0 2.8164 6.3823 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 5 1 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 2 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CC(=O)NC1=NC(=NOC1)c2oc(cc2)N(=O)O > 24143-08-6 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 0 > 0 > 0 > 254.1995 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.7765 3.6824 0.0000 C 0 0 0.7316 3.0922 0.0000 O 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 3.3068 -2.6214 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 10 1 0 M END > COc1c2ccoc2nc3c(O)cccc13 > 2255-50-7 > CCRIS > 1 > ROBUSTINE > KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999 > 0 > 1 > 0 > 0 > 215.20476 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 2 1 0 7 8 1 0 M END > OC1C=CC=CC1O > 75453-80-4 > CCRIS > 1 > . > STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE A ND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996 > 0 > 0 > 0 > 0 > 112.12652 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.5377 1.3469 0.0000 O 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 M END > CC(C)(c1ccccc1)c2ccc(O)cc2 > 599-64-4 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 212.28694 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 3.9217 -1.7533 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 N 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3c4ccccc4nc5ccc1c2c35 > 138835-36-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 300.31077 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 I 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 Cl 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 M END > Oc1c(I)cc(Cl)c2cccnc12 > 130-26-7 > VITIC > 0 > CLIOQUINO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 305.49957 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 F 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Fc1cccc(F)n1 > 1513-65-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 115.08082 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 14 15 1 0 15 2 1 0 15 6 2 0 M END > Cc1nccc2c3ccc(O)cc3[nH]c12 > 149022-16-2 > CCRIS > 1 > HARMOL > PICADA,JN, DA SILVA,KVCL, ERDTMANN,B, HENRIQUES,AT AND HENRIQUES,JAP,GENOTOXIC EFFECTS OF STRUCTURALLY RELATED BETA-CARBOLINE ALKALOIDS, MUTAT. RES.379(2):135-149, 1997 > 1 > 1 > 0 > 0 > TRAIN > 198.2206 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cc(O)ccc1Cl > 59-50-7 > VITIC > 0 > CHLOROCRE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.58288 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 M END > CCCCN(CC(=O)CC)N=O > 61734-90-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 172.22483 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 O 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > Oc1ccc(cc1)c2ccc(O)cc2 > 92-88-6 > EPA1 > 0 > DR9712871 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 186.2066 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.6212 -1.4476 0.0000 C 0 0 5.8711 -2.7466 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 1 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 M END > C(Oc1ccccc1c2ccccc2)C3CO3 > 7144-65-2 > CCRIS > 1 > . > ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988 > 0 > 1 > 0 > 1 > 226.27046 > CV5 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 -4.6560 0.8780 0.0000 C 0 0 -3.6217 1.4865 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6217 -1.4865 0.0000 C 0 0 -4.9153 -0.7255 0.0000 C 0 0 -6.2216 -1.4644 0.0000 C 0 0 -6.2318 -2.6643 0.0000 C 0 0 -7.5151 -0.7033 0.0000 C 0 0 -8.8215 -1.4422 0.0000 C 0 0 -10.1150 -0.6811 0.0000 C 0 0 -11.1595 -1.2719 0.0000 O 0 0 -10.1048 0.5188 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 3 1 0 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > COc1c(C)c2COC(=O)c2c(O)c1CC=C(C)CCC(=O)O > 24280-93-1 > GENETOX > 1 > MYCOPHENO > J PHARMACOL EXP THER 200:1-9,1977 > 0 > 0 > 0 > 0 > 320.33709 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > OCc1ccc(Br)cc1 > 873-75-6 > EPA1 > 0 > BRBENZALP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 187.03388 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 N 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > OCCN(CCO)c1ccc(cc1)N=Nc2cccnc2 > 54292-59-0 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 1 > 0 > 0 > 1 > TRAIN > 286.32902 $$$$ SciTegic02060916132D 24 23 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 7.8030 -1.5008 0.0000 C 0 0 9.1038 -2.2494 0.0000 S 0 0 9.1069 -3.7502 0.0000 C 0 0 10.4078 -4.4988 0.0000 C 0 0 10.4102 -5.6988 0.0000 Cl 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 N 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 O 0 0 15.5999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 9 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > COC(=O)CNC(=O)C(CSCCCl)NC(=O)CCC(N)C(=O)O > 129541-01-1 > CCRIS > 1 > . > HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERI VATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990 > 0 > 0 > 0 > 1 > 383.84827 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -4.9360 1.3500 0.0000 N 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 3 8 9 1 0 9 3 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 2 1 0 17 11 1 0 M END > CN1=C2C=C(N)C=CC2=Cc3ccc(N)cc13 > 86-40-8 > EPA1 > 1 > ACRIFLAVI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 225.289 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.8550 3.0181 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 2.3681 3.8434 0.0000 O 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 11 1 0 17 18 2 0 18 4 1 0 18 8 1 0 5 19 1 0 19 2 2 0 M END > Cc1oc2c(ccc3ccc4ccc(O)cc4c23)n1 > 98033-24-0 > CCRIS > 1 > . > FRIESEN,M, O'NEILL,IK, MALAVEILLE,C, GARREN,L, HAUTEFEUILLE,A ANDBARTSCH,H, SUBSTITUTED HYDROXYPHENANTHRENES IN OPIUM PYROLYSATES IMPLICATED INOESOPHAGEAL CANCER > 0 > 1 > 0 > 1 > 249.26404 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.2364 -0.8963 0.0000 O 0 0 5.2002 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2nc3cc(ccc3nc2c1)N(=O)O > 72848-48-7 > CCRIS > 1 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 0 > 274.23219 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 6 14 1 0 14 15 2 0 15 3 1 0 M END > O=Nc1ccc(Sc2ccccc2)cc1 > 83504-80-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 215.27096 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 6 1 0 15 16 2 0 16 17 1 0 17 4 1 0 17 18 2 0 18 1 1 0 M END > c1ccc2cc3cc4ccccc4cc3cc2c1 > 92-24-0 > EPA1 > 1 > NAPHTHACE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 228.28787 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 2.6000 -1.5007 0.0000 C 0 0 1.5611 -2.1014 0.0000 O 0 0 2.6028 1.5300 0.0000 C 0 0 3.6428 2.1286 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > OCC(CO)(CO)CO > 115-77-5 > EPA1 > 0 > PENTAEROL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 136.14638 > CV2 $$$$ SciTegic02060916132D 57 63 0 0 0 0 999 V2000 4.3784 2.0615 0.0000 C 0 0 3.3400 1.4600 0.0000 C 0 0 1.0300 -0.4700 0.0000 C 0 0 -0.3500 0.8500 0.0000 O 0 0 -1.7900 1.1400 0.0000 C 0 0 -0.2600 2.0800 0.0000 C 0 0 1.6900 0.8500 0.0000 C 0 0 1.6561 -0.6472 0.0000 O 0 0 0.3417 -1.3717 0.0000 C 0 0 -0.6852 -0.7509 0.0000 O 0 0 0.3110 -2.8722 0.0000 C 0 0 -1.0034 -3.5967 0.0000 C 0 0 -1.0341 -5.0972 0.0000 C 0 0 -2.3467 -5.8232 0.0000 C 0 0 -2.3743 -7.3230 0.0000 C 0 0 -1.0893 -8.0968 0.0000 C 0 0 0.2233 -7.3708 0.0000 C 0 0 0.2510 -5.8711 0.0000 C 0 0 -2.5200 0.0200 0.0000 O 0 0 -3.7600 0.4400 0.0000 C 0 0 -4.8800 -0.2700 0.0000 C 0 0 -5.9900 0.4400 0.0000 C 0 0 -5.9900 1.8800 0.0000 C 0 0 -4.8800 2.7000 0.0000 C 0 0 -3.7600 1.8800 0.0000 C 0 0 -2.5200 2.2900 0.0000 C 0 0 -2.8600 3.6300 0.0000 C 0 0 -1.5400 3.1100 0.0000 O 0 0 -7.2908 -0.3120 0.0000 C 0 0 -7.2892 -1.5120 0.0000 O 0 0 -8.5918 0.4362 0.0000 O 0 0 -9.8908 -0.3156 0.0000 C 0 0 -9.8862 -1.8156 0.0000 O 0 0 -11.1830 -2.5696 0.0000 C 0 0 -11.1793 -3.7696 0.0000 C 0 0 -12.4843 -1.8236 0.0000 C 0 0 -13.5217 -2.4268 0.0000 O 0 0 -12.4889 -0.3236 0.0000 C 0 0 -13.7894 0.4255 0.0000 O 0 0 -13.7919 1.9263 0.0000 C 0 0 -14.8318 2.5252 0.0000 O 0 0 -12.7535 2.5277 0.0000 C 0 0 -11.1922 0.4304 0.0000 C 0 0 -11.1938 1.9312 0.0000 O 0 0 -9.8953 2.6838 0.0000 C 0 0 -8.5964 1.9334 0.0000 O 0 0 -7.2971 2.6830 0.0000 C 0 0 -6.4313 2.1827 0.0000 C 0 0 -7.2966 4.1830 0.0000 C 0 0 -6.2572 4.7826 0.0000 O 0 0 -8.5954 4.9334 0.0000 C 0 0 -8.5980 6.4342 0.0000 O 0 0 -9.8985 7.1832 0.0000 C 0 0 -9.9006 8.3832 0.0000 O 0 0 -10.9369 6.5818 0.0000 C 0 0 -9.8947 4.1838 0.0000 C 0 0 -10.9337 4.7842 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 5 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 20 1 0 25 26 1 0 26 5 1 0 26 27 1 0 27 28 1 0 28 26 1 0 22 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 0 40 42 1 0 38 43 1 0 43 32 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 52 1 0 52 53 1 0 53 54 2 0 53 55 1 0 51 56 1 0 56 45 1 0 56 57 1 0 M END > CC1COC2(CC1OC(=O)C=Cc3ccccc3)OC4CC(CCC4C25CO5)C(=O)OC6OC(C)C(O)C(OC(=O)C)C6OC7OC(C)C(O)C(OC(=O)C)C7O > 63166-73-4 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y86 > 0 > 1 > 0 > 1 > 804.83068 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 M END > CC(C)CC(C)O > 108-11-2 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 102.17476 > CV3 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -2.2488 -8.6111 0.0000 C 0 0 -1.3110 -7.8624 0.0000 C 0 0 0.0856 -8.4098 0.0000 C 0 0 1.2579 -7.4740 0.0000 C 0 0 2.3751 -7.9119 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 -0.3630 -5.4435 0.0000 C 0 0 -0.5424 -4.2570 0.0000 C 0 0 -1.5353 -6.3793 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 6 23 1 0 23 24 1 0 23 25 2 0 25 2 1 0 M END > Cc1cc(C)c(CN2C3C2c4ccccc4c5ccccc35)c(C)c1 > 126420-95-9 > CCRIS > 1 > . > ROLL,M, SHTELZER,S, STARK,AA AND BLUM,J, STRUCTURE-ACTIVITYRELATIONSHIPS IN MUTAGENICITY AND IN NUCLEOPHILIC RING OPENING OFN-(ARYLMETHYL)PHENANTHRENE 9,10-IMINES, MUTAGENESIS 5(1):25-30, 1990 > 0 > 1 > 0 > 1 > 325.44611 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.5190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -5.0029 1.5722 0.0000 N 0 0 -6.0412 0.9705 0.0000 O 0 0 -5.0053 2.7722 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 2 1 0 16 7 2 0 4 17 1 0 17 18 2 0 17 19 1 0 M END > Cc1cc(c(C)c2c3ccccc3n(C)c12)N(=O)O > 188107-71-3 > CCRIS > 1 > . > ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III . METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997 > 0 > 1 > 0 > 0 > 256.29974 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 5.9009 -2.6212 0.0000 C 0 0 5.9025 -1.4212 0.0000 O 0 0 4.6043 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 1.9924 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 -0.5831 -0.6682 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 0.7316 3.0922 0.0000 O 0 0 1.7765 3.6824 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 5.9025 1.5913 0.0000 O 0 0 5.9009 2.7913 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 3 1 0 17 18 1 0 18 19 1 0 M END > COc1cc2nc3occc3c(OC)c2cc1OC > 484-08-2 > EPA1 > 1 > KOKUSAGIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 259.25732 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCCOO > 6068-96-8 > CCRIS > 1 > . > BALL,JC, YOUNG,WC, WALLINGTON,TJ AND JAPAR,SM, MUTAGENIC PROPERTIES OFA SERIES OF ALKYL HYDROPEROXIDES, ENVIRON. SCI. TECHNOL. 26(2):397-399,1992 > 0 > 0 > 0 > 1 > 76.09442 > CV4 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 4.3558 -3.5165 0.0000 C 0 0 3.3133 -2.9221 0.0000 O 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 5.9056 -1.4158 0.0000 O 0 0 7.2043 -0.6635 0.0000 C 0 0 8.5056 -1.4112 0.0000 C 0 0 9.1764 -2.6646 0.0000 O 0 0 9.9264 -1.3656 0.0000 C 0 0 9.9222 -0.1656 0.0000 C 0 0 10.9825 -1.9353 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 0.7255 3.0922 0.0000 O 0 0 -0.3098 3.6990 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 9 11 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 18 2 0 22 23 1 0 23 24 2 0 24 3 1 0 24 14 1 0 M END > COc1c(OCC2OC2(C)C)ccc3c(OC)c4ccoc4nc13 > 24099-25-0 > CCRIS > 0 > . > PAULINI,H, WAIBEL,R AND SCHIMMER,O, MUTAGENICITY ANDSTRUCTURE-MUTAGENICITY RELATIONSHIPS OF FUROQUINOLINES, NATURALLY OCCURRINGALKALOIDS OF THE RUTACEAE, MUTAT. RES. 227(3):179-86, 1989 > 0 > 1 > 0 > 1 > 329.34715 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 M END > CN(CCCCO)N=O > 51938-16-0 > GENETOX > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 1 > 132.16098 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 N 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 3 23 9 1 0 23 13 1 0 M END > CN(C)CCNC(=O)C1=CC=CN2C(=O)c3ccccc3N=C12 > 112022-09-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 310.35042 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -0.6139 -4.6411 0.0000 O 0 0 -1.4816 -4.1440 0.0000 C 0 0 -2.5186 -4.7477 0.0000 O 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 4.7465 -0.2086 0.0000 O 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0830 -4.1439 0.0000 N 0 0 2.1170 -4.7529 0.0000 O 0 0 0.2128 -4.6367 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 12 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 11 1 0 20 22 1 0 22 23 2 0 22 24 1 0 M END > OC(=O)c1cc2OCOc2c3c4cccc(O)c4cc(c13)N(=O)O > 38965-71-8 > EPA1 > 1 > ARISTOL1A > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 329.26103 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > CC(C)c1ccc(C)cc1O > 89-83-8 > EPA1 > 0 > THYMOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 150.21756 > TRAIN $$$$ SciTegic02060916132D 45 52 0 0 0 0 999 V2000 -10.6013 -0.2586 0.0000 C 0 0 -9.5305 0.2832 0.0000 C 0 0 -9.4646 1.4814 0.0000 C 0 0 -8.2733 -0.5373 0.0000 C 0 0 -6.9343 0.1407 0.0000 N 0 0 -6.8510 1.6392 0.0000 C 0 0 -7.8555 2.2956 0.0000 O 0 0 -5.5107 2.3169 0.0000 C 0 0 -5.4186 3.8381 0.0000 C 0 0 -3.9824 4.3979 0.0000 C 0 0 -2.8670 3.5787 0.0000 C 0 0 -1.5096 4.1708 0.0000 C 0 0 -1.3632 5.6265 0.0000 C 0 0 -0.1655 6.4896 0.0000 C 0 0 -0.6176 7.8980 0.0000 N 0 0 -2.0801 7.8956 0.0000 C 0 0 -3.0454 8.9889 0.0000 C 0 0 -4.9181 8.2884 0.0000 C 0 0 -5.0646 6.8327 0.0000 C 0 0 -3.8903 5.9191 0.0000 C 0 0 -2.4664 6.4623 0.0000 C 0 0 -3.0379 2.0898 0.0000 N 0 0 -2.0732 1.3761 0.0000 C 0 0 -4.3953 1.4977 0.0000 C 0 0 -9.5239 -1.2831 0.0000 O 0 0 -9.0682 -2.6844 0.0000 C 0 0 -10.2594 -2.5399 0.0000 O 0 0 -9.8958 -4.0166 0.0000 C 0 0 -11.3656 -4.2477 0.0000 C 0 0 -11.6050 -5.7632 0.0000 C 0 0 -10.2780 -6.4316 0.0000 C 0 0 -9.2155 -5.3494 0.0000 N 0 0 -7.7238 -5.4179 0.0000 C 0 0 -7.1577 -6.4760 0.0000 O 0 0 -6.8917 -4.0366 0.0000 C 0 0 -5.3922 -4.0001 0.0000 C 0 0 -4.6089 -5.2803 0.0000 C 0 0 -3.1093 -5.2458 0.0000 C 0 0 -2.3295 -6.5272 0.0000 C 0 0 -3.0493 -7.8432 0.0000 C 0 0 -4.5489 -7.8778 0.0000 C 0 0 -5.3287 -6.5964 0.0000 C 0 0 -7.6490 -2.7860 0.0000 N 0 0 -7.1236 -1.3961 0.0000 C 0 0 -6.1636 -1.1160 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 10 1 0 20 21 2 0 21 13 1 0 21 16 1 0 11 22 1 0 22 23 1 0 22 24 1 0 24 8 1 0 4 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 28 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 41 1 0 41 42 2 0 42 37 1 0 35 43 1 0 43 26 1 0 43 44 1 0 44 4 1 0 44 45 2 0 M END > CC(C)C1(NC(=O)C2CC3C(Cc4c[nH]c5cccc3c45)N(C)C2)OC6(O)C7CCCN7C(=O)C(Cc8ccccc8)N6C1=O > 17479-19-5 > CCRIS > 0 > . > DUBINI,F, BIGNAMI,P, ZANOTTI,A AND COPPI,G,MUTAGENICITY STUDIES ONDIHYDRO- ERGOCRISTINE, DRUGS EXP. CLIN. RES. 16(6):255-261, 1990 > 0 > 0 > 0 > 0 > 611.73053 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -9.8789 5.3498 0.0000 C 0 0 -8.8446 5.9583 0.0000 N 0 0 -7.5383 5.2194 0.0000 C 0 0 -6.2443 5.9781 0.0000 C 0 0 -4.9402 5.2369 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -6.2240 2.9782 0.0000 C 0 0 -7.5281 3.7194 0.0000 C 0 0 -3.6267 2.9927 0.0000 N 0 0 -3.6187 1.4919 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 2 0 19 11 1 0 M END > CNc1ccc(cc1)N=Nc2ccc3ncsc3c2 > 92911-19-8 > CCRIS > 1 > . > ASHBY,J, CALLANDER,RD, LEFEVRE,PA, PATON,D AND FISHWICK,B,MUTAGENICITY TO SALMONELLA OF THE MONOMETHYLAMINO AND N-CYANOETHYL ANALOGS OF 4-DIMETHYLAMINOAZOBENZENE (DAB) AND 6-DIMETHYLAMINOPHENYLAZOBENZ THIAZOLE (6BT),MUTAT. RES. 128(1):11-16, 1984 > 0 > 0 > 0 > 1 > 268.33688 > CV3 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.5207 -12.3473 0.0000 C 0 0 1.8174 -11.3750 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 2 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CCCCCOC(=O)C=Cc1oc(cc1)N(=O)O > 91642-47-6 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 255.26707 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > NNc1nncc2ccccc12 > 304-20-1 > CCRIS > 1 > HYDRALAZI;HYDRALHCL;HYDRALAZS > KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985 > 0 > 0 > 0 > 1 > 160.17592 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 M END > ClCCOC(=O)C=C > 2206-89-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 134.56088 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Cc1nccnc1C > 5910-89-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 108.14112 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 M END > CNc1ccccc1N > 25148-68-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 122.1677 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -7.2910 -0.7164 0.0000 O 0 0 -6.5566 0.2326 0.0000 N 0 0 -7.0116 1.3430 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 11 1 0 8 21 2 0 21 4 1 0 M END > ON(=O)c1ccc2c(CCc3c4CCCCc4ccc23)c1 > 141511-29-7 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 281.34896 > CV5 $$$$ SciTegic02060916132D 22 21 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.4985 2.2508 0.0000 C 0 0 7.5374 2.8515 0.0000 O 0 0 5.1985 3.0008 0.0000 O 0 0 5.1971 4.5016 0.0000 C 0 0 3.8971 5.2516 0.0000 C 0 0 3.8960 6.4516 0.0000 Br 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 Br 0 0 6.4760 -0.7669 0.0000 C 0 0 5.6094 -0.2678 0.0000 O 0 0 6.4773 -2.2677 0.0000 O 0 0 5.1786 -3.0200 0.0000 C 0 0 5.1798 -4.5208 0.0000 C 0 0 4.1415 -5.1223 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 2 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 M END > OC(CC(=O)OCCBr)(CC(=O)OCCBr)C(=O)OCCBr > 127924-00-9 > CCRIS > 1 > . > MIN,S, CHAIGNEAU,M, CALLAIS,F AND FESTY,B, MUTAGENIC ACTIVITY OFORGANIC ESTERS LIKELY TO BE FORMED FROM THE 2-BROMOETHANOL GENERATED DURINGFUMIGATION WITH ETHYLENE OXIDE, ANN. PHARM. FR. 47(5):266-275 , 1990 > 0 > 1 > 0 > 1 > 512.97117 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8632 3.4731 0.0000 Cl 0 0 3.8627 2.2731 0.0000 C 0 0 2.5631 1.5224 0.0000 C 0 0 2.5625 0.0216 0.0000 N 0 0 1.2990 -0.7500 0.0000 P 0 0 1.2696 -1.9496 0.0000 O 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 5 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > ClCCNP1(=O)OCCCN1CCCl > 3778-73-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 261.08596 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 M END > CCOC(=O)CNC(=O)CBr > 15088-70-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 224.05249 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cccc(O)c1C > 526-75-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.1644 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > CCC(O)CN > NOCAS_M354 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 89.13623 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.3200 0.7861 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 5 10 1 0 10 11 2 0 11 2 1 0 M END > Clc1ccc(CC2CO2)cc1 > 36519-91-2 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 168.62016 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > COC(=O)CC(=O)C > 105-45-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 116.11522 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 3 1 0 M END > CCN1CCN=N1 > 17886-23-6 > CCRIS > 1 > . > SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103 ,1993 > 0 > 0 > 0 > 0 > 99.13435 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6067 -3.0010 0.0000 N 0 0 2.6138 -4.2009 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 12 17 1 0 17 18 3 0 M END > O=C1c2ccccc2C(=O)c3c(cccc13)N#N > 16048-37-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 236.22552 > CV1 $$$$ SciTegic02060916132D 23 29 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -4.1461 3.2597 0.0000 C 0 0 -4.8946 4.5579 0.0000 C 0 0 -6.3946 4.5579 0.0000 C 0 0 -7.1446 3.2589 0.0000 C 0 0 -6.3946 1.9598 0.0000 C 0 0 -4.8961 1.9607 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 4 1 0 22 23 2 0 23 7 1 0 23 14 1 0 M END > O1C2C1c3ccc4c5ccccc5c6cc7cccc2c7c3c46 > 99520-64-6 > CCRIS > 1 > . > RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985 > 0 > 1 > 0 > 1 > 292.33007 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 7.8024 -2.6887 0.0000 O 0 0 7.8003 -1.4887 0.0000 C 0 0 8.8387 -0.8872 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 M END > OC(=O)CCCOc1ccc(Cl)cc1Cl > 94-82-6 > EPA1 > 0 > 24-DB > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 249.0906 $$$$ SciTegic02060916132D 31 32 0 0 0 0 999 V2000 -11.4579 -13.3550 0.0000 C 0 0 -10.4170 -12.7579 0.0000 C 0 0 -9.3796 -13.3611 0.0000 C 0 0 -10.4119 -11.2571 0.0000 C 0 0 -9.1100 -10.5103 0.0000 C 0 0 -9.1049 -9.0095 0.0000 C 0 0 -7.8031 -8.2627 0.0000 C 0 0 -6.7657 -8.8659 0.0000 C 0 0 -7.7980 -6.7618 0.0000 C 0 0 -6.4962 -6.0150 0.0000 C 0 0 -6.4911 -4.5142 0.0000 C 0 0 -5.1893 -3.7674 0.0000 C 0 0 -4.1519 -4.3706 0.0000 C 0 0 -5.1842 -2.2666 0.0000 C 0 0 -3.8824 -1.5198 0.0000 C 0 0 -3.8773 -0.0189 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.5784 1.9482 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 2 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 2 0 30 21 1 0 30 31 1 0 31 17 1 0 M END > CC(C)CCCC(C)CCCC(C)CCCC1(C)CCc2c(C)c(O)c(C)c(C)c2O1 > 59-02-9 > CCRIS > 0 > . > PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991 > 0 > 0 > 0 > 0 > 430.70609 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -5.6697 0.4981 0.0000 C 0 0 -5.0753 1.5405 0.0000 C 0 0 -5.6811 2.5763 0.0000 O 0 0 -3.5745 1.5480 0.0000 C 0 0 -2.8167 0.2526 0.0000 C 0 0 -1.3200 0.2600 0.0000 C 0 0 -0.3600 1.0000 0.0000 C 0 0 0.7800 1.7400 0.0000 C 0 0 1.9100 1.0000 0.0000 C 0 0 1.9100 -0.4600 0.0000 C 0 0 0.7800 -1.2000 0.0000 C 0 0 -0.3600 -0.4600 0.0000 C 0 0 0.3271 0.5238 0.0000 C 0 0 3.0600 -1.2000 0.0000 O 0 0 4.2000 -0.4600 0.0000 C 0 0 5.2545 -1.0327 0.0000 O 0 0 4.2000 1.0000 0.0000 C 0 0 5.0485 1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 6 1 0 12 7 1 0 12 13 1 0 10 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 9 1 0 17 18 2 0 M END > CC(=O)CCC1C2CC3C(CC12C)OC(=O)C3=C > 1748-81-8 > CCRIS > 0 > . > STUPPNER,H, STUPPNER,H AND RODRIGUEZ,E, A NOVEL ENOL-PSEUDOGUAIANOLIDEFROM PSILOSTROPHE COOPERI, PHYTOCHEMISTRY 27(8):2681-2684, 1988 > 0 > 0 > 0 > 0 > 248.3175 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 4.9298 -5.8604 0.0000 C 0 0 3.8917 -5.2586 0.0000 N 0 0 2.8516 -5.8570 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 N 0 0 3.8990 -0.7582 0.0000 C 0 0 5.1966 -1.5123 0.0000 C 0 0 6.5510 -0.8979 0.0000 C 0 0 7.5493 -2.0175 0.0000 C 0 0 6.7930 -3.3129 0.0000 C 0 0 7.2757 -4.4115 0.0000 Cl 0 0 5.3273 -2.9939 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 8 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CN(C)CCN(Cc1ccc(Cl)s1)c2ccccn2 > 148-65-2 > EPA1 > 0 > CLPYRILEN;CLPYRILCI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 295.83082 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CC(C)(Cl)N(=O)O > 594-71-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 125.55412 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(COC(=O)c2ccccc2)cc1 > 4457-41-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 259.25732 > CV1 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 7.7798 -11.7187 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5955 -2.7031 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 17 20 2 0 20 12 1 0 M END > CCCCCC=CC(=O)CCc1ccc(O)c(OC)c1 > 555-66-8 > EPA1 > 1 > SHOGAOL6 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 276.37066 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 M END > Nc1ccc(cc1)S(=O)(=O)N > 63-74-1 > EPA1 > 0 > ACETYLMBS;SULFANLNA;SULFANILA;SULFANIAL;SULFANIBZ;SULFANMAN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 172.20492 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Nc1ccccn1 > 504-29-0 > VITIC > 0 > AMINOPYR2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 94.11454 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 3 1 0 9 10 1 0 M END > CCc1cccc(C)c1N > 24549-06-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 135.20622 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > OC(=O)C=Cc1ccc(cc1)N(=O)O > 619-89-6 > CCRIS > 1 > . > SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986 > 0 > 1 > 0 > 0 > 195.17206 > CV1 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -2.0813 -1.5749 0.0000 O 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 4.8000 0.3100 0.0000 C 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 11 13 1 0 13 5 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 3 19 20 1 0 20 21 1 0 21 22 1 0 22 18 1 0 22 23 2 0 19 24 1 0 24 3 1 0 24 14 2 0 M END > COc1cc2OC3OC=CC3(O)c2c4OC(=O)C5=C(CCC5=O)c14 > 6795-23-9 > CCRIS > 1 > AFLATOXM1 > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 1 > 1 > 0 > 1 > TRAIN > 328.27297 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 0.3082 7.6484 0.0000 C 0 0 1.3512 8.2418 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 3.9520 8.2248 0.0000 C 0 0 3.9640 9.7255 0.0000 C 0 0 5.0077 10.3178 0.0000 Cl 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 O 0 0 3.6534 -3.5933 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 11 1 0 26 19 1 0 M END > CCN(CCCl)CCCNc1c2ccccc2nc3c(OC)cccc13 > 38915-14-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 371.90364 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CCN(N=O)c1ccccc1 > 612-64-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 150.1778 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 C 0 0 -9.0951 4.9462 0.0000 O 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 15 18 1 0 18 19 2 0 19 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc(C=O)cc2 > 39208-00-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 253.2991 > CV2 $$$$ SciTegic02060916132D 23 22 0 0 0 0 999 V2000 12.9999 -1.2000 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.4969 2.2508 0.0000 C 0 0 5.1960 2.9994 0.0000 S 0 0 5.1930 4.5002 0.0000 C 0 0 3.8921 5.2488 0.0000 C 0 0 3.8897 6.4488 0.0000 Cl 0 0 5.2000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 8 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 2 21 1 0 21 22 2 0 21 23 1 0 M END > NC(CCC(=O)NC(CSCCCl)NC(=O)CC(=O)O)C(=O)O > 75607-61-3 > CCRIS > 1 > . > HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERI VATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990 > 0 > 0 > 0 > 1 > 369.82169 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 9.2562 -0.5823 0.0000 N 0 0 8.5716 0.4033 0.0000 C 0 0 9.0832 1.4888 0.0000 N 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6187 -1.4919 0.0000 C 0 0 -3.6251 -2.6919 0.0000 N 0 0 -4.6549 -0.8867 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 15 19 1 0 19 20 2 0 19 21 1 0 M END > NC(=N)c1ccc(cc1)c2cc3ccc(cc3[nH]2)C(=N)N > 47165-04-8 > EPA1 > 0 > 102-198 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 277.3238 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 S 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -4.9392 -3.1369 0.0000 Cl 0 0 -3.9072 -5.2404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 10 1 0 16 17 1 0 M END > Oc1ccc(Cl)cc1Sc2cc(Cl)ccc2O > 97-24-5 > VITIC > 0 > FENTICLOR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 287.16172 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 C 0 0 -9.0947 5.2471 0.0000 O 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -11.4331 5.4019 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 15 21 1 0 21 22 2 0 22 12 1 0 M END > CN(C)c1ccc(cc1)N=Nc2ccc(COC(=O)C)cc2 > 78914-75-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 297.35165 > CV1 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -4.0475 4.7113 0.0000 C 0 0 -5.0854 4.1090 0.0000 C 0 0 -6.1258 4.7070 0.0000 O 0 0 -5.0816 2.6082 0.0000 N 0 0 -3.7800 1.8600 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -1.2800 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 1.2600 0.4000 0.0000 C 0 0 2.5200 -0.3300 0.0000 C 0 0 2.5159 -1.5300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 N 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 2.5159 3.8000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 10 1 0 21 22 1 0 22 8 1 0 22 23 2 0 23 5 1 0 M END > CC(=O)Nc1ccc2[nH]c3c(C)c4ccncc4c(C)c3c2c1 > 55676-18-1 > CCRIS > 0 > . > LEFRANCOIS,M, LESCOT,E, PSAUME,B, MALVY,C, GANSSER,C, VIRLIZIER,H,BOISSART,C AND GAUDUCHON,P, ON 9-AMINO DERIVATIVES OF ELLIPTICINE AND ACOMPARATIVE STUDY ON DNA APURINIC SITE CLEAVAGE AND MUTAGENICIT Y, FARMACO47(9):1197-1206, 1992 > 0 > 1 > 0 > 1 > 303.35777 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 3.3556 2.8737 0.0000 O 0 0 1.3808 3.5211 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 5 1 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > CC(=O)N=C1SN(C(=O)C)c2ccc(cc12)N(=O)O > 106532-60-9 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 281.28773 > CV4 $$$$ SciTegic02060916132D 30 35 0 0 0 0 999 V2000 -1.8917 -4.8442 0.0000 C 0 0 -2.2130 -3.6880 0.0000 C 0 0 -3.3750 -3.3885 0.0000 O 0 0 -1.1612 -2.6174 0.0000 O 0 0 0.2851 -2.9666 0.0000 C 0 0 1.7758 -3.1329 0.0000 C 0 0 2.3947 -1.7666 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.8141 -2.0807 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.0392 2.4000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5927 4.5000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 0.0000 7.2000 0.0000 O 0 0 1.2990 5.2500 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 2.5981 3.0000 0.0000 C 0 0 3.2289 1.9792 0.0000 Cl 0 0 3.8940 2.3519 0.0000 C 0 0 2.5981 1.5000 0.0000 C 0 0 0.7499 -4.3804 0.0000 C 0 0 1.9205 -4.6445 0.0000 O 0 0 -0.0638 -5.2623 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 5 1 0 13 8 1 0 13 14 1 0 10 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 17 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 3 23 15 1 0 23 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 27 9 1 0 27 24 1 0 5 28 1 0 28 29 2 0 28 30 1 0 M END > CC(=O)OC1(CCC2C3C(CCC12C)C4(C)C5CC5C(=O)C=C4C6(Cl)CC36)C(=O)C > 148749-29-5 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 1 > 430.96423 > CV2 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 2.6810 5.4567 0.0000 O 0 0 1.5047 5.6939 0.0000 S 0 0 1.1224 6.8314 0.0000 O 0 0 2.2985 6.5939 0.0000 O 0 0 0.5125 4.5679 0.0000 O 0 0 0.9906 3.1453 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 18 1 0 23 24 2 0 24 7 1 0 24 15 1 0 M END > OS(=O)(=O)OCc1cc2ccccc2c3ccc4ccccc4c13 > 100924-64-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 338.37706 > CV2 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -9.0880 -0.4588 0.0000 O 0 0 -9.0917 0.7412 0.0000 C 0 0 -7.7947 1.4963 0.0000 C 0 0 -6.4944 0.7484 0.0000 O 0 0 -5.1965 1.5004 0.0000 C 0 0 -5.1990 3.0005 0.0000 C 0 0 -4.1607 3.6022 0.0000 O 0 0 -6.4992 3.7484 0.0000 C 0 0 -6.5011 4.9484 0.0000 O 0 0 -7.7970 2.9963 0.0000 C 0 0 -8.8372 3.5946 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 3 1 0 10 11 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 15 1 0 26 27 2 0 27 12 1 0 27 28 1 0 M END > OCC1OC(C(O)C(O)C1O)c2ccc3C(=O)c4ccccc4C(=O)c3c2O > 31297-82-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 386.35211 > CV1 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -5.1999 2.9940 0.0000 O 0 0 -3.9003 3.7449 0.0000 C 0 0 -3.9000 4.9449 0.0000 O 0 0 -2.8611 3.1449 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4969 -0.4591 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 6 22 1 0 22 23 2 0 23 3 1 0 M END > COc1ccc(CON(OC(=O)C)C(=O)c2ccccc2)cc1 > 139259-91-9 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 315.32058 > CV5 $$$$ SciTegic02060916132D 28 27 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 O 0 0 19.4998 0.7500 0.0000 O 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.6392 0.5997 0.0000 C 0 0 28.5998 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C > 33703-08-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 398.61963 > CV3 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 M END > Nc1ccc2ncsc2c1 > 533-30-2 > CCRIS > 1 > . > SATO,G ASAKURA,S HAKURA,A TSUTSUI-HIYOSHI,Y KOBAYASHI,N ANDTSUKIDATE,K, ASSESSMENT OF POTENTIAL MUTAGENIC ACTIVITIES OF A NOVELBENZOTHIAZOLE MAO-A INHIBITOR E2011 USING SALMONELLA TYPHIMURIUM YG1029, MUTAT.RES. 472(1-2):163-169, 2000 > 0 > 1 > 0 > 1 > 150.20093 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5903 -4.5339 0.0000 O 0 0 1.2886 -5.2810 0.0000 C 0 0 1.2848 -6.4810 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CCOP(=O)(OCC)Oc1ccc(cc1)N(=O)O > 311-45-5 > EPA1 > 1 > PARAOXON > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 277.2109 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -2.1022 4.3054 0.0000 O 0 0 -1.3043 3.4092 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 3 1 0 17 7 2 0 16 18 2 0 18 8 1 0 18 12 1 0 M END > OCc1cccc2c3cccc4cccc(c12)c34 > 135294-99-4 > CCRIS > 0 > . > BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):2 91-302,1991 > 0 > 1 > 0 > 0 > 232.27657 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 2.6031 -1.5008 0.0000 N 0 0 3.6432 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 M END > NC(=O)N(CCCC(=O)O)N=O > 108278-72-4 > CCRIS > 1 > . > JANZOWSKI,C, JACOB,D, HENN,I, ZANKL,H, POOL-ZOBEL,BL, WIESSLER,M ANDEISENBRAND,G,MECHANISM OF ACTION OF THE URINARY BLADDER CARCINOGENN-NITROSOBUTYL-3-CARBOXYPROPYLAMINE, IARC SCI. PUBL. 105(RELEVANCE HUM. CANCERN-NITROSO COMPD., TOB. MYCOTOXINS):332-338, 1991 > 0 > 1 > 0 > 1 > 175.14266 > CV1 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 2 0 9 1 1 0 M END > c1ccc2sncc2c1 > 272-16-2 > CCRIS > 0 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 0 > 0 > 0 > 135.18629 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 8 17 1 0 17 18 2 0 18 5 1 0 M END > ON(C=O)c1ccc(C=Cc2ccccc2)cc1 > 118745-11-2 > CCRIS > 1 > . > WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988 > 0 > 0 > 0 > 1 > 239.26922 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 4.8691 4.0765 0.0000 C 0 0 3.6769 4.2132 0.0000 N 0 0 2.9392 5.5192 0.0000 C 0 0 1.4691 5.2212 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6628 3.1080 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 15 1 0 5 21 1 0 21 2 1 0 M END > CN1CCC(CN2c3ccccc3Sc4ccccc24)C1 > NOCAS_M324 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 296.4298 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -2.8092 -4.4193 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Oc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 33953-73-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 268.30867 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 M END > CCCCN(CC(=O)C)N=O > 51938-15-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 158.19825 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > NCC(=O)O > 56-40-6 > VITIC > 0 > GLYCINECA;CUGLYCINA;DIOHALUMI;FERROGLYS;FEGLYCSUL;GLYCINEMG;DR9600995 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 75.0666 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > CCCCCCCCCCCC(=O)C > 593-08-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 198.34494 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 7.3555 0.6740 0.0000 O 0 0 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -7.3555 -0.6740 0.0000 O 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1967 1.7841 0.0000 O 0 0 -3.9700 0.9400 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 6.1967 -1.7841 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 12 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 11 1 0 22 23 1 0 23 24 2 0 24 5 1 0 24 9 1 0 6 25 1 0 25 2 1 0 25 26 1 0 M END > OC1C=Cc2c(ccc3cc4c5C=CC(O)C(O)c5ccc4cc23)C1O > 151910-74-6 > CCRIS > 0 > . > PLATT,KL AND SCHOLLMEIER,M, BISDIHYDRODIOLS, RATHER THAN DIHYDRODIOLOXIDES, ARE THE PRINCIPAL MICROSOMAL METABOLITES OF TUMORIGENICTRANS-3,4-DIHYDROXY-3,4-DIHYDRODIBENZ[A,H]ANTHRACENE,CHEM. RES. TOXIC OL.7(1):89-97, 1994 > 0 > 1 > 0 > 0 > 346.37592 > CV5 $$$$ SciTegic02060916132D 33 33 0 0 0 0 999 V2000 25.7393 -1.3071 0.0000 C 0 0 24.6988 -0.7092 0.0000 O 0 0 23.4002 -1.4615 0.0000 C 0 0 23.4022 -2.6615 0.0000 O 0 0 22.0989 -0.7138 0.0000 C 0 0 20.8002 -1.4660 0.0000 C 0 0 19.4989 -0.7183 0.0000 C 0 0 18.2002 -1.4705 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 16.8968 0.4772 0.0000 C 0 0 22.0968 0.4862 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 16 17 2 3 17 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 21 22 2 3 22 23 1 0 23 24 2 3 24 25 1 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 23 1 0 29 30 1 0 29 31 1 0 9 32 1 0 5 33 1 0 M END > COC(=O)C(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C)C > 4273-73-8 > CCRIS > 0 > . > AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992 > 0 > 1 > 0 > 0 > 446.66397 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.9760 -1.9598 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 2 1 0 16 10 2 0 M END > Cc1cc2nccnc2c3nc(N)n(C)c13 > 108354-48-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 213.23854 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.6874 -4.3927 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 4.1955 0.2934 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC1=NN(C(=O)C1)c2ccccc2 > 89-25-8 > VITIC > 0 > NORPHENAZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 174.1992 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -3.6307 0.6000 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 O 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 1.2957 -3.7637 0.0000 N 0 0 2.5875 -4.5252 0.0000 C 0 0 2.5739 -6.0251 0.0000 C 0 0 1.2681 -6.7633 0.0000 N 0 0 1.2572 -7.9633 0.0000 C 0 0 -0.0241 -6.0016 0.0000 C 0 0 -0.0105 -4.5016 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 3.6338 -2.0910 0.0000 F 0 0 2.5914 0.0000 0.0000 C 0 0 3.8928 0.7478 0.0000 C 0 0 4.9311 0.1463 0.0000 O 0 0 3.8949 1.9478 0.0000 O 0 0 1.2957 0.7482 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 2.3381 2.8392 0.0000 O 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 -1.2957 0.7482 0.0000 N 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 7 1 0 6 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 3 24 25 1 0 25 2 1 0 25 26 1 0 26 5 1 0 26 20 2 0 M END > CC1COc2c(N3CCN(C)CC3)c(F)c(C(=O)O)c4C(=O)C=CN1c24 > NOCAS_M102 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 361.3675 > CV3 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 3.9240 5.3499 0.0000 C 0 0 2.7550 5.0786 0.0000 C 0 0 1.9359 5.9555 0.0000 O 0 0 2.3184 3.6427 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 4.5995 3.2535 0.0000 C 0 0 5.6356 3.8590 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 12 1 0 18 19 1 0 18 20 1 0 20 9 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 5 1 0 23 8 1 0 23 24 1 0 5 25 1 0 25 26 3 0 M END > CC(=O)OC1(CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C)C#C > 51-98-9 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 354.4825 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.4079 -0.5231 0.0000 O 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 2 0 18 2 1 0 18 5 1 0 M END > O=C1CCc2ccc3c(ccc4ccccc34)c12 > 32425-83-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 232.27658 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 5.5746 -8.0485 0.0000 C 0 0 5.5883 -6.8486 0.0000 N 0 0 6.6344 -6.2608 0.0000 C 0 0 4.2976 -6.0827 0.0000 C 0 0 4.3146 -4.5820 0.0000 C 0 0 3.0239 -3.8160 0.0000 N 0 0 3.0410 -2.3153 0.0000 C 0 0 4.0871 -1.7275 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 M END > CN(C)CCNC(=O)c1cc2ccccc2c3cccnc13 > 131862-17-4 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > -1 > 0 > 1 > 293.36296 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 1.0312 -8.1004 0.0000 N 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 M END > Cc1ccc(N)cc1N=N(O)c2cc(N)ccc2C > 138805-30-8 > CCRIS > 1 > . > SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINIT ROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991 > 0 > 1 > 0 > 0 > 258.31891 > CV1 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 1 1 0 M END > C1CCC=CC1 > 110-83-8 > CCRIS > 0 > . > SYCHEVA,LP ZHOLDAKOVA,ZI POLYAKOVA,EE LUKMANOVA,NE AKHAL'TSEVA,LV ANDZHURKOV,VS,MUTAGENIC ACITIVITY OF CYCLOHEXENE AND PRODUCTS OF ITS CHLORINATION,BULL. EXP. BIOL. MED. 129(6):581-583, 2000 > 0 > 0 > 0 > 0 > 82.1436 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.9294 -5.8596 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.5067 -5.1890 0.0000 C 0 0 3.2546 -6.4892 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CC1(CO1)C(=O)NCc2ccccc2 > 105427-00-7 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 191.22642 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 4.2069 2.3841 0.0000 F 0 0 3.1700 1.7800 0.0000 C 0 0 1.9000 2.5000 0.0000 C 0 0 0.6300 1.7800 0.0000 C 0 0 0.6300 0.3300 0.0000 C 0 0 -0.6300 -0.3800 0.0000 C 0 0 -0.6300 -1.8300 0.0000 C 0 0 -1.9000 -2.5400 0.0000 C 0 0 -3.1700 -1.8100 0.0000 C 0 0 -3.1700 -0.3400 0.0000 C 0 0 -4.4400 0.4200 0.0000 C 0 0 -4.4400 1.8900 0.0000 C 0 0 -3.1700 2.6100 0.0000 C 0 0 -1.9000 1.8700 0.0000 C 0 0 -1.9000 0.3800 0.0000 C 0 0 1.9000 -1.8300 0.0000 C 0 0 3.1700 -2.5400 0.0000 C 0 0 4.4400 -1.8300 0.0000 C 0 0 4.4400 -0.3800 0.0000 C 0 0 3.1700 0.3300 0.0000 C 0 0 1.9000 -0.3800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 5 1 0 21 16 1 0 M END > Fc1ccc2c3c(ccc4ccccc34)c5cccc1c25 > 129286-36-8 > CCRIS > 1 > . > WEYLAND,EH, HE,ZM, GHODRATI,F, WU,Y, MARSHALL,MV AND LAVOIE,EJ, EFFECTOF FLUORINE SUBSTITUTION ON BENZO[J]FLUORANTHENE GENOTOXICITY, CHEM.- BIOL.INTERACT. 84(1):37-53, 1992 > 0 > 1 > 0 > 0 > 270.29974 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CC(=O)CC(=O)Nc1ccc(C)cc1 > 2415-85-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 191.22642 > CV3 $$$$ SciTegic02060916132D 46 51 0 0 0 0 999 V2000 -1.1086 3.5603 0.0000 C 0 0 -0.7033 2.4308 0.0000 O 0 0 0.7734 2.1626 0.0000 C 0 0 1.5492 3.0781 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6009 2.5002 0.0000 O 0 0 0.0037 -2.7002 0.0000 O 0 0 -5.1965 -1.5004 0.0000 C 0 0 -6.4945 -0.7483 0.0000 C 0 0 -7.7948 -1.4961 0.0000 C 0 0 -7.7971 -2.9960 0.0000 C 0 0 -9.0973 -3.7438 0.0000 O 0 0 -9.0905 -5.2279 0.0000 C 0 0 -10.3999 -5.9914 0.0000 C 0 0 -11.2666 -5.4927 0.0000 O 0 0 -10.4022 -7.4914 0.0000 C 0 0 -11.4424 -8.0897 0.0000 C 0 0 -9.1042 -8.2436 0.0000 C 0 0 -7.8040 -7.4958 0.0000 C 0 0 -6.7675 -8.1006 0.0000 O 0 0 -7.7925 -5.9800 0.0000 C 0 0 -6.5014 -5.2481 0.0000 C 0 0 -5.4650 -5.8530 0.0000 O 0 0 -6.4991 -3.7482 0.0000 C 0 0 -5.1989 -3.0004 0.0000 C 0 0 -4.1606 -3.6021 0.0000 O 0 0 -10.3922 -4.4809 0.0000 C 0 0 -11.2569 -4.9833 0.0000 O 0 0 -10.3968 -2.9801 0.0000 O 0 0 -11.4375 -2.3827 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 7 1 0 13 14 1 0 14 15 2 3 15 5 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 5 1 0 21 22 1 0 14 23 1 0 10 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 32 34 1 0 34 35 1 0 35 36 2 0 35 37 1 0 37 29 1 0 37 38 2 3 38 39 1 0 38 40 1 0 40 27 1 0 40 41 2 0 41 24 1 0 41 42 1 0 29 43 1 0 43 44 2 0 43 45 1 0 45 46 1 0 M END > COC(=O)C12Oc3ccc(c(O)c3C(=C1C(=O)CC(C)C2O)O)c4ccc5OC6(C(O)C(C)CC(=O)C6=C(O)c5c4O)C(=O)OC > 35287-69-5 > CCRIS > 0 > ERGOCHROM > TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992 > 0 > 0 > 0 > 0 > 638.5722 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3238 -0.1256 0.0000 C 0 0 -1.2708 -1.9497 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 O 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.3421 3.1476 0.0000 O 0 0 -1.3070 5.2502 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -3.6453 5.4003 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 2 1 0 4 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 M END > CC1CC(CC(C)(C)C1)OC(=O)c2ccccc2O > NOCAS_M569 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 262.34408 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 M END > C=CCOC(=O)C=C > 999-55-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 112.12652 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Fc1ccccc1C(=O)Cl > 393-52-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 158.55746 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 13 17 1 0 17 4 1 0 17 18 2 0 M END > C=CCN1C(=O)N(CC=C)C(=O)N(CC=C)C1=O > 1025-15-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 249.2658 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 3 8 4 1 0 8 9 1 0 9 10 2 3 10 2 1 0 7 11 1 0 M END > NC1=NC2=NON(=C2C=C1)O > 127183-64-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 154.12673 > CV3 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 12.7832 0.1429 0.0000 O 0 0 11.5833 0.1313 0.0000 N 0 0 10.9937 -0.9139 0.0000 O 0 0 10.8207 1.4240 0.0000 C 0 0 11.5558 2.7315 0.0000 C 0 0 10.7910 4.0219 0.0000 C 0 0 9.2911 4.0047 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 7.0552 2.6770 0.0000 C 0 0 6.3215 1.3677 0.0000 O 0 0 4.8208 1.3475 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 7.7700 -3.7717 0.0000 F 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 9.3208 1.4068 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 17 30 1 0 30 31 2 0 30 32 1 0 8 33 2 0 33 4 1 0 M END > ON(=O)c1cccc(CON=Cc2nc3cc(ccc3n2Cc4ccc(F)cc4)N(=O)O)c1 > 150445-99-1 > CCRIS > 0 > . > HRELIA,P, MOROTTI,M, VIGAGNI,F, BURNELLI,S, GARUTI,L, SABATINO,P ANDCANTELLI-FORTI,G, SYNTHESIS OF A SERIES OF 5-NITRO-(BENZIMIDAZOLES AND INDOLES)AS NOVEL ANTIMYCOTICS AND EVALUATION AS GENOTOXINS IN THE AMES TEST, MUTAGENESIS8(3):183-188, 1993 > 0 > 1 > 0 > 0 > 453.4231 > CV4 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -6.2768 1.4542 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 N 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 7 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Cc1ccc2nc3c(cc2c1)c4cccc5cccc3c45 > 94223-87-7 > CCRIS > 0 > . > RAY,JK AND KAR,GK, ASSESSMENT OF THE MUTAGENIC ACTIVITY OF SOMEACENAPHTHO(1,2-B)QUINOLINES, CANCER LETT. 71(1-3):1-3, 1993 > 0 > 1 > 0 > 0 > 267.32392 > CV2 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 3.9007 -3.4520 0.0000 C 0 0 3.9007 -2.2520 0.0000 C 0 0 5.2000 -1.5007 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 N 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 M END > CCCC(C)(COC(=O)N)COC(=O)NC(C)C > NOCAS_M538 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 260.32996 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -3.9042 4.9495 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -4.9399 3.1477 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 5 1 0 20 9 2 0 M END > CC(C)Nc1cccc2C(=O)c3ccccc3C(=O)c12 > 27354-18-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 265.3065 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 M END > CN(C)C=O > 68-12-2 > VITIC > 0 > DIMEFORMA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 73.09377 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 C 0 0 -7.7744 -4.2220 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 12 15 1 0 15 16 2 3 16 17 2 0 7 18 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc(Nc2ccc(cc2)N=C=S)cc1 > 26328-53-0 > CCRIS > 0 > AMOSCANAT > SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986 > 0 > 1 > 0 > 0 > 273.31034 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 -3.1867 -3.0738 0.0000 N 0 0 -4.3557 -3.3450 0.0000 O 0 0 -2.3677 -3.9508 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 7 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1cc2ccc(c3ccc4cccc1c4c23)N(=O)O > 91254-97-6 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 265.26344 > CV2 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 6.7923 -5.9172 0.0000 C 0 0 6.3036 -4.8212 0.0000 O 0 0 4.8111 -4.6641 0.0000 C 0 0 4.1059 -5.6350 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.6819 1.0557 0.0000 O 0 0 5.9880 2.5249 0.0000 C 0 0 7.1275 2.9011 0.0000 O 0 0 5.0927 3.3240 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 13 20 1 0 20 5 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > COC(=O)c1oc(NOC(=O)C)c(c2ccccc2)c1c3ccccc3 > 133960-21-1 > CCRIS > 0 > . > SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN S ALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991 > 0 > 0 > 0 > 1 > 351.35268 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 3.6432 -2.0994 0.0000 C 0 0 2.6031 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 2 0 M END > CCN(C=O)N=O > 149996-82-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 102.09193 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.6390 3.6012 0.0000 Cl 0 0 -1.5607 3.6016 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 13 15 1 0 M END > OC(=O)c1ccc(cc1)S(=O)(=O)N(Cl)Cl > 80-13-7 > VITIC > 1 > HALAZONE;HALAZONNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 270.0899 > CV1 $$$$ SciTegic02060916132D 30 35 0 0 0 0 999 V2000 3.0268 10.0930 0.0000 O 0 0 3.5567 9.0164 0.0000 C 0 0 2.7189 7.7566 0.0000 O 0 0 3.3761 6.4115 0.0000 C 0 0 2.5396 5.1700 0.0000 C 0 0 3.1953 3.8295 0.0000 C 0 0 4.6906 3.7213 0.0000 C 0 0 5.5270 4.9629 0.0000 C 0 0 4.8698 6.3080 0.0000 C 0 0 5.7063 7.5496 0.0000 C 0 0 5.0504 8.9129 0.0000 C 0 0 5.8925 10.1551 0.0000 C 0 0 5.2432 11.5072 0.0000 C 0 0 6.0895 12.7456 0.0000 C 0 0 7.5852 12.6319 0.0000 C 0 0 8.2346 11.2797 0.0000 C 0 0 7.3883 10.0413 0.0000 C 0 0 2.4524 2.5256 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 2 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 6 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 28 29 1 0 29 20 1 0 29 30 2 0 30 18 1 0 M END > O=C1Oc2cc(ccc2C=C1c3ccccc3)n4nc5ccc6ccccc6c5n4 > 3333-62-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 389.4055 > CV2 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 4.2799 -0.6706 0.0000 O 0 0 4.6553 -1.8103 0.0000 C 0 0 5.8302 -2.0547 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 N 0 0 5.5974 -4.6579 0.0000 C 0 0 6.3952 -3.7615 0.0000 O 0 0 6.0699 -6.0824 0.0000 C 0 0 7.5396 -6.3865 0.0000 O 0 0 8.0120 -7.8110 0.0000 C 0 0 7.0129 -8.9299 0.0000 C 0 0 7.4822 -10.3546 0.0000 C 0 0 8.9507 -10.6605 0.0000 C 0 0 9.3261 -11.8002 0.0000 Cl 0 0 9.9498 -9.5417 0.0000 C 0 0 9.4805 -8.1170 0.0000 C 0 0 10.2799 -7.2220 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 4 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 M END > OC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)COc3ccc(Cl)cc3Cl > 50649-06-4 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 19 84 > 0 > 0 > 0 > 0 > 407.24734 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(=C)c1ccccc1 > 98-83-9 > VITIC > 0 > DR0027316 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 118.1757 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6375 0.8602 0.0000 N 0 0 -2.8853 2.0344 0.0000 O 0 0 -3.5307 0.0588 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 C 0 0 -1.7190 -4.5887 0.0000 O 0 0 0.1779 -3.7398 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1ncc(N(=O)O)n1CC(=O)O > 1010-93-1 > CCRIS > 1 > METRONAC1 > CHACKO,M, NAGABHUSHAN,M, SARKAR,S AND BHIDE,SV, STUDIES ON THEPOSSIBLE MUTAGENIC ACTION OF METRONIDAZOLE, INDIAN J. EXP. BIOL. 25(4):240-243,1987 > 0 > 0 > 0 > 0 > 187.15336 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9027 5.2517 0.0000 C 0 0 -5.2032 5.9990 0.0000 C 0 0 -6.5007 5.2464 0.0000 C 0 0 -6.4977 3.7464 0.0000 C 0 0 -5.1971 2.9990 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CC(=O)Nc1ccc(cc1)S(=O)(=O)Nc2ccccn2 > 19077-98-6 > EPA1 > 0 > ACSULFAPY > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 291.32562 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > CCCCOC(=O)C(=C)C > 97-88-1 > VITIC > 0 > DR0008872 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.19556 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 0.9024 4.4631 0.0000 C 0 0 1.2325 3.3094 0.0000 O 0 0 0.1900 2.2300 0.0000 C 0 0 -1.2800 2.6100 0.0000 C 0 0 -2.3600 1.5000 0.0000 C 0 0 -3.9200 1.5500 0.0000 O 0 0 -4.4300 0.1200 0.0000 C 0 0 -5.7200 -0.7300 0.0000 O 0 0 -5.3000 -2.2200 0.0000 C 0 0 -3.7500 -2.2700 0.0000 C 0 0 -3.2200 -0.8300 0.0000 C 0 0 -1.9400 0.0300 0.0000 C 0 0 -0.4400 -0.3300 0.0000 C 0 0 0.0000 -1.8300 0.0000 O 0 0 1.4600 -2.2000 0.0000 C 0 0 1.7864 -3.3548 0.0000 O 0 0 2.5400 -1.0900 0.0000 C 0 0 2.1100 0.3800 0.0000 C 0 0 3.1900 1.4800 0.0000 C 0 0 4.6900 1.1100 0.0000 C 0 0 5.1100 -0.3500 0.0000 O 0 0 4.0400 -1.4700 0.0000 C 0 0 4.3717 -2.6232 0.0000 O 0 0 0.6100 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 22 23 2 0 18 24 1 0 24 3 1 0 24 13 2 0 M END > COc1cc2OC3OCCC3c2c4OC(=O)C5=C(CCOC5=O)c14 > 7241-98-7 > CCRIS > 0 > AFLATOXG > TAKAHASHI,H, OSADA,K, YAZAKI,H AND KIMURA,S, DETECTION OF MUTAGENICACTIVITY OF MYCOTOXINS BY SALMONELLA TYPHIMURIUM/MICROSOME ASSAY AND ULTRA-WEAKCHEMILUMINESCENCE, 45(2):169-173, 1992 > 0 > 1 > 0 > 1 > 330.28885 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 2 1 0 8 9 2 0 M END > CC1=CC(=O)C=CC1=O > 553-97-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 122.12134 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.1385 -3.3418 0.0000 Cl 0 0 -2.8218 -2.1229 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 M END > OC1OC(=O)C(=C1C(Cl)Cl)Cl > NOCAS_M63 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 217.43452 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 3.7791 3.6578 0.0000 C 0 0 3.8644 2.4608 0.0000 C 0 0 2.6200 1.6200 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 0.1001 0.4902 0.0000 C 0 0 -1.2700 2.1600 0.0000 C 0 0 -2.3695 2.6407 0.0000 C 0 0 -0.2587 2.8059 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -2.5400 0.2400 0.0000 O 0 0 -1.4200 -0.7900 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 1.8500 -4.9000 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.6800 -2.2700 0.0000 C 0 0 1.5700 -0.8500 0.0000 O 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 0.1600 -2.8900 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 3 1 0 22 23 2 0 20 24 1 0 24 14 1 0 24 17 1 0 M END > CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3CCC(OC1=O)C23 > 130-01-8 > CCRIS > 0 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 1 > 0 > 0 > 335.39479 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -0.8607 -0.2041 0.0000 C 0 0 -1.9045 0.3879 0.0000 C 0 0 -3.0160 -0.0642 0.0000 C 0 0 -1.8868 -1.3225 0.0000 C 0 0 -3.3152 -0.4761 0.0000 C 0 0 -3.3152 1.1638 0.0000 C 0 0 -1.8868 1.9750 0.0000 C 0 0 -1.8868 3.1750 0.0000 C 0 0 -0.4408 1.1638 0.0000 C 0 0 0.5952 1.7693 0.0000 O 0 0 -0.4408 -0.4761 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 4 1 0 M END > CC1(C)C2CCC1(C)C(O)C2 > 507-70-0 > CCRIS > 0 > . > AZIZAN,A AND BLEVINS,RD, MUTAGENICITY AND ANTIMUTAGENICITY TESTING OFSIX CHEMICALS ASSOCIATED WITH THE PUNGENT PROPERTIES OF SPECIFIC SPICES ASREVEALED BY THE AMES SALMONELLA/MICROSOMAL ASSAY, ARCH. E NVIRON. CONTAM.TOXICOL. 28(2): 248-258, 1995 > 1 > 0 > 0 > 0 > TRAIN > 154.24931 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.2926 4.6080 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 8 14 2 0 14 5 1 0 14 15 1 0 15 2 2 0 M END > Cc1ccc2nsc(NC(=O)CCl)c2c1 > 99523-57-6 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 240.70926 > CV2 $$$$ SciTegic02060916132D 37 42 0 0 0 0 999 V2000 10.6260 -0.7258 0.0000 C 0 0 9.4304 -0.8276 0.0000 C 0 0 8.5716 0.4033 0.0000 N 0 0 9.2114 1.7609 0.0000 C 0 0 10.7070 1.8865 0.0000 C 0 0 11.2186 2.9720 0.0000 Cl 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.7524 -2.9512 0.0000 N 0 0 -5.2094 -3.2785 0.0000 C 0 0 -5.9377 -4.5944 0.0000 C 0 0 -7.4574 -4.5990 0.0000 C 0 0 -8.2146 -3.3100 0.0000 C 0 0 -7.4706 -1.9848 0.0000 C 0 0 -5.9666 -1.9894 0.0000 C 0 0 -4.9713 -0.8761 0.0000 N 0 0 -9.7153 -3.3246 0.0000 N 0 0 -10.4782 -2.0329 0.0000 C 0 0 -11.9781 -2.0475 0.0000 C 0 0 -12.7154 -3.3538 0.0000 N 0 0 -13.9153 -3.3655 0.0000 C 0 0 -11.9527 -4.6455 0.0000 C 0 0 -10.4528 -4.6308 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 13 1 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 22 1 0 27 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 37 1 0 37 31 1 0 M END > CCN(CCCl)c1ccc(cc1)c2nc3ccc(cc3[nH]2)c4nc5ccc(cc5[nH]4)N6CCN(C)CC6 > 166546-18-5 > CCRIS > 0 > . > FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995 > 0 > 1 > 0 > 1 > 514.06428 > CV3 $$$$ SciTegic02060916132D 26 31 0 0 0 0 999 V2000 -2.4485 -4.2008 0.0000 C 0 0 -1.3985 -3.6200 0.0000 O 0 0 -1.3700 -2.1200 0.0000 C 0 0 -2.7100 -1.3200 0.0000 C 0 0 -2.7100 0.2000 0.0000 C 0 0 -3.8200 1.2300 0.0000 O 0 0 -3.2100 2.6100 0.0000 C 0 0 -4.4042 2.7275 0.0000 C 0 0 -3.5500 4.1300 0.0000 O 0 0 -2.2500 4.9000 0.0000 C 0 0 -0.8000 5.3900 0.0000 O 0 0 -1.0700 3.9100 0.0000 C 0 0 -1.6800 2.4500 0.0000 C 0 0 -0.4854 2.3366 0.0000 C 0 0 -1.3700 0.9700 0.0000 C 0 0 0.0000 0.2000 0.0000 C 0 0 1.3300 0.9700 0.0000 O 0 0 2.6700 0.2000 0.0000 C 0 0 3.7086 0.8011 0.0000 O 0 0 2.6700 -1.3200 0.0000 C 0 0 1.3300 -2.1200 0.0000 C 0 0 1.6400 -3.6100 0.0000 C 0 0 3.1600 -3.7600 0.0000 C 0 0 3.7800 -2.3500 0.0000 C 0 0 4.9551 -2.1066 0.0000 O 0 0 0.0000 -1.3600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 13 7 1 0 13 14 1 0 13 15 1 0 15 5 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 3 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 24 25 2 0 21 26 1 0 26 3 1 0 26 16 2 0 M END > COc1cc2OC3(C)OC4OC4C3(C)c2c5OC(=O)C6=C(CCC6=O)c15 > 141899-13-0 > CCRIS > 0 > . > IYER,RS, COLES,BF, RANEY,KD, THIER,R, GUENGERICH,FP AND HARRIS,TM, DNAADDUCTION BY THE POTENT CARCINOGEN AFLATOXIN B1: MECHANISTIC STUDIES, J. AM.CHEM. SOC. 116(5):1603-1609, 1994 > 0 > 0 > 0 > 1 > 356.32613 > CV3 $$$$ SciTegic02060916132D 39 39 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.5886 -6.0033 0.0000 C 0 0 1.5513 -5.4000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -3.6375 0.9049 0.0000 O 0 0 -2.5951 3.0039 0.0000 O 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8912 5.2578 0.0000 C 0 0 -2.5917 6.0086 0.0000 C 0 0 -2.5913 7.2086 0.0000 C 0 0 -5.1894 6.0109 0.0000 C 0 0 -5.1873 7.5117 0.0000 C 0 0 -6.4855 8.2648 0.0000 C 0 0 -6.4838 9.4648 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -2.5916 -6.0087 0.0000 C 0 0 -2.5913 -7.2087 0.0000 C 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1872 -7.5117 0.0000 C 0 0 -6.4854 -8.2648 0.0000 C 0 0 -6.4837 -9.4648 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 15 27 1 0 27 28 2 0 28 12 1 0 27 29 1 0 29 30 2 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 M END > CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(c1)C(=O)OCC(CC)CCCC > NOCAS_M551 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 546.77825 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 1.7026 9.4775 0.0000 O 0 0 2.7443 8.8817 0.0000 S 0 0 3.7809 9.4863 0.0000 O 0 0 2.7392 10.0817 0.0000 O 0 0 2.7499 7.3809 0.0000 C 0 0 4.0517 6.6357 0.0000 C 0 0 4.0573 5.1358 0.0000 C 0 0 2.7611 4.3808 0.0000 C 0 0 2.7635 2.8800 0.0000 O 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1.4592 5.1261 0.0000 C 0 0 1.4536 6.6261 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 10 1 0 26 27 2 0 27 13 1 0 27 22 1 0 8 28 1 0 28 29 2 0 29 5 1 0 M END > OS(=O)(=O)c1ccc(Oc2ccc3c4ccccc4C(=O)c5cccc2c35)cc1 > 69658-16-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 402.41925 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 1.6837 -4.1860 0.0000 C 0 0 0.6436 -3.5875 0.0000 O 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 3.2328 -2.1163 0.0000 O 0 0 3.2227 -3.3163 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 O 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 O 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 O 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 3 17 18 1 0 18 3 1 0 18 12 2 0 M END > COc1c(OC)c2occc2c3OC(=O)C=Cc13 > 131-12-4 > CCRIS > 0 > PIMPINELL > SCHIMMER,O, KIEFER,J AND PAULINI,H, INHIBITORY EFFECTS OFFUROCOUMARINS IN SALMONELLA TYPHIMURIUM TA98 ON THE MUTAGENICITY OF DICTAMNINEAND RUTACRIDONE, PROMUTAGENS FROM RUTA GRAVEOLENS L, MUTAGENESIS 6(6):501-506,1991 > 0 > 1 > 0 > 0 > 246.2155 > CV4 $$$$ SciTegic02060916132D 66 73 0 0 0 0 999 V2000 -4.1959 -8.2240 0.0000 C 0 0 -5.2425 -7.6370 0.0000 C 0 0 -5.2612 -6.1371 0.0000 O 0 0 -6.5694 -5.4032 0.0000 C 0 0 -6.5850 -3.9024 0.0000 O 0 0 -5.2936 -3.1377 0.0000 C 0 0 -3.9849 -3.8707 0.0000 C 0 0 -3.9692 -5.0706 0.0000 O 0 0 -2.6957 -3.1039 0.0000 C 0 0 -1.6488 -3.6903 0.0000 O 0 0 -2.7153 -1.6040 0.0000 C 0 0 -1.4270 -0.8340 0.0000 C 0 0 -1.4415 0.1659 0.0000 O 0 0 -4.0240 -0.8710 0.0000 O 0 0 -5.3133 -1.6378 0.0000 C 0 0 -6.6212 -0.9018 0.0000 O 0 0 -6.6387 0.5990 0.0000 C 0 0 -7.9449 1.3364 0.0000 C 0 0 -8.9783 0.7265 0.0000 O 0 0 -7.9593 2.8364 0.0000 C 0 0 -9.0042 3.4263 0.0000 O 0 0 -6.6675 3.5988 0.0000 C 0 0 -5.3613 2.8613 0.0000 O 0 0 -5.3468 1.3614 0.0000 C 0 0 -4.0384 0.6261 0.0000 O 0 0 -2.7473 1.3906 0.0000 C 0 0 -2.7473 2.8830 0.0000 C 0 0 -1.4245 3.6292 0.0000 C 0 0 0.0000 2.8830 0.0000 C 0 0 -0.0425 4.0823 0.0000 C 0 0 0.0000 1.3906 0.0000 C 0 0 1.1532 0.6444 0.0000 C 0 0 2.4760 1.3906 0.0000 C 0 0 2.4760 2.8830 0.0000 C 0 0 3.3321 2.3662 0.0000 C 0 0 1.1532 3.5953 0.0000 C 0 0 1.1532 5.1216 0.0000 C 0 0 2.5099 5.8338 0.0000 C 0 0 3.7988 5.0877 0.0000 C 0 0 5.1216 5.7999 0.0000 C 0 0 5.1555 7.2923 0.0000 C 0 0 6.4783 8.0046 0.0000 C 0 0 7.5457 8.5528 0.0000 C 0 0 5.4398 8.6059 0.0000 C 0 0 7.7672 7.2245 0.0000 C 0 0 7.7672 5.7321 0.0000 C 0 0 8.7941 5.1114 0.0000 O 0 0 6.4104 5.0198 0.0000 C 0 0 7.4303 4.3875 0.0000 C 0 0 6.3765 3.5274 0.0000 C 0 0 5.0537 2.8152 0.0000 C 0 0 3.7649 3.5614 0.0000 C 0 0 4.6408 4.0438 0.0000 C 0 0 -1.4245 0.6784 0.0000 C 0 0 -0.3775 0.0922 0.0000 C 0 0 -2.7350 -0.0038 0.0000 C 0 0 -2.8075 -1.0011 0.0000 O 0 0 -6.6789 5.0996 0.0000 C 0 0 -5.6446 5.7081 0.0000 O 0 0 -7.7228 5.6914 0.0000 O 0 0 -7.8590 -6.1693 0.0000 C 0 0 -8.9057 -5.5823 0.0000 O 0 0 -7.8404 -7.6692 0.0000 C 0 0 -8.8721 -8.2821 0.0000 O 0 0 -6.5322 -8.4030 0.0000 C 0 0 -6.5173 -9.6029 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 6 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 17 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 34 36 1 0 36 29 1 0 36 37 1 0 37 38 1 0 38 39 2 3 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 42 45 1 0 45 46 1 0 46 47 1 0 46 48 1 0 48 40 1 0 48 49 1 0 48 50 1 0 50 51 1 0 51 52 1 0 52 34 1 0 52 39 1 0 52 53 1 0 31 54 1 0 54 26 1 0 54 55 1 0 54 56 1 0 56 57 1 0 22 58 1 0 58 59 2 0 58 60 1 0 4 61 1 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 1 0 65 2 1 0 65 66 1 0 M END > CC1OC(OC2C(O)C(O)C(CO)OC2OC3C(O)C(O)C(OC3OC4CCC5(C)C(CCC6(C)C5CC=C7C8CC(C)(C)CC(O)C8(C)CCC67C)C4(C)CO)C(=O)O)C(O)C(O)C1O > 51330-27-9 > CCRIS > 0 > . > CZECZOT,H, RAHDEN-STARON,I, OLESZEK,W AND JURZYSTA,M, LACK OFMUTAGENIC ACTIVITY OF SAPONINS IN THE AMES TEST, ACTA BIOCHIM. POL. 40(1):74-76,1993 > 0 > 0 > 0 > 0 > 943.12212 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 4.9313 -4.3591 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 Se 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > N#C[Se]Cc1ccccc1 > 4671-93-6 > CCRIS > 1 > BENZYSECN > MASLAT,AO AND KHALIL,AM, MUTAGENIC EFFECTS OF TWO SUSPECTEDANTICARCINOGENIC ORGANOSELENIUM COMPOUNDS IN SALMONELLA TYPHIMURIUM, TOXICOL.ENVIRON. CHEM. 33(1-2):23-29, 1991 > 0 > -1 > 0 > 0 > 196.10788 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 7 11 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc(OC=C)cc1 > 940-14-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 167.16196 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -5.2030 4.9560 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -2.8664 3.6008 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -4.9494 0.9039 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 M END > CCC(=O)N(O)c1ccc2ccccc2c1 > 118745-13-4 > CCRIS > 1 > . > WANG,CY, LINSMAIER-BEDNAR,EM, LEE,MS AND KING,CM, MUTAGENICITIES OFN-ACYL-N-ARYLHYDROXYLAMINES FOR SALMONELLA, CHEM-BIOL. INTERACT.67(3-4):215-223, 1988 > 0 > 0 > 0 > 1 > 215.24782 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > COC=O > 107-31-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 60.05196 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 C 0 0 1.7503 -1.5498 0.0000 N 0 0 0.4558 -2.2973 0.0000 C 0 0 0.4512 -3.7980 0.0000 C 0 0 -0.8472 -4.5490 0.0000 C 0 0 -0.8461 -6.0490 0.0000 C 0 0 0.4535 -6.7980 0.0000 C 0 0 0.4544 -7.9980 0.0000 N 0 0 1.7520 -6.0471 0.0000 C 0 0 1.7509 -4.5471 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -4.4670 -2.1497 0.0000 N 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 4.1036 2.7856 0.0000 N 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 2 1 0 24 18 1 0 M END > CN1=C(c2ccc(N)cc2)c3cc(N)ccc3c4ccc(N)cc14 > 33779-70-3 > EPA3 > 1 > 150C47 > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 316.39959 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc2sncc2c1 > 60768-66-3 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 182.19974 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 M END > CCOC(=O)C(C)O > 687-47-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 118.1311 > CV4 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 4.8000 0.3100 0.0000 C 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 21 22 2 0 18 23 1 0 23 3 1 0 23 13 2 0 M END > COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(CCC5=O)c14 > 1162-65-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 312.27357 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 M END > NC(=O)NCC=C > 557-11-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 100.11912 > CV4 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 P 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -2.5738 -0.0191 0.0000 O 0 0 -2.5724 -1.5199 0.0000 C 0 0 -1.2742 -2.2714 0.0000 C 0 0 -1.2758 -3.7714 0.0000 C 0 0 -2.5757 -4.5200 0.0000 C 0 0 -3.8739 -3.7686 0.0000 C 0 0 -3.8723 -2.2686 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 15 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 13 31 1 0 31 32 2 0 32 10 1 0 M END > CCCCCCCCCc1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1 > 64532-97-4 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS: IV. RESULTS FROM THE TESTING OF 300 CHEMICALS, ENVIRON. MOL.MUTAGEN. 11(SUPPL.12):1-158, 1988 > 0 > 0 > 0 > 0 > 452.52228 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > ClC(Cl)c1ccccc1 > 98-87-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 161.02854 > TRAIN $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.3239 6.4673 0.0000 C 0 0 -1.8239 6.4583 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 M END > C(Cc1cccc2ccccc12)C3CO3 > 111990-50-2 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 198.26036 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 3 1 0 M END > O=NN1CCC(=O)CC1 > 55556-91-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 128.12922 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Cc1ccnc2ccccc12 > 491-35-0 > EPA1 > 1 > LEPIDINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 143.18516 > TRAIN $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -0.1363 3.9856 0.0000 O 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 N 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3nc4ccccc4c5ccc1c2c35 > 138835-35-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 300.31077 > CV5 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 O 0 0 -11.6990 0.7318 0.0000 C 0 0 -13.0007 1.4773 0.0000 C 0 0 -14.2971 0.7228 0.0000 C 0 0 -14.2919 -0.7772 0.0000 C 0 0 -12.9903 -1.5227 0.0000 C 0 0 -11.6938 -0.7682 0.0000 C 0 0 -15.5875 -1.5348 0.0000 C 0 0 -15.5816 -2.7348 0.0000 N 0 0 -16.6298 -0.9402 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 0 21 23 1 0 7 24 1 0 24 25 2 0 25 4 1 0 M END > NC(=N)c1ccc(OCCCCCOc2ccc(cc2)C(=N)N)cc1 > 140-64-7 > VITIC > 0 > P-1266;P-1457;P-1511;P-1512;P-1513;P-1995;PENTAMIDI;PENTADMES;PENTAMISE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 340.41946 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 -6.2308 3.6061 0.0000 C 0 0 -5.1928 3.0040 0.0000 C 0 0 -5.1950 1.5032 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 N 0 0 5.1928 3.0040 0.0000 C 0 0 6.2308 3.6061 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0046 -3.0009 0.0000 C 0 0 1.3089 -3.7420 0.0000 C 0 0 1.3192 -5.2419 0.0000 C 0 0 0.0254 -6.0008 0.0000 C 0 0 -1.2788 -5.2598 0.0000 C 0 0 -1.2891 -3.7598 0.0000 C 0 0 -2.5955 -3.0210 0.0000 C 0 0 -2.6041 -2.0211 0.0000 O 0 0 -3.8890 -3.7822 0.0000 O 0 0 -5.1954 -3.0434 0.0000 C 0 0 -6.2296 -3.6520 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 C 0 0 4.9360 -1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 10 14 1 0 14 15 2 3 15 16 1 0 16 8 1 0 16 17 2 3 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 17 29 1 0 29 6 2 0 29 30 1 0 30 31 2 0 31 4 1 0 31 32 1 0 14 33 1 0 M END > CCNc1cc2OC3=CC(=NCC)C(=CC3=C(c4ccccc4C(=O)OCC)c2cc1C)C > 989-38-8 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 442.54939 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2709 -1.9497 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 M END > CN1(C)CCOCC1 > 23165-19-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 117.18939 > CV2 $$$$ SciTegic02060916132D 51 55 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 7.7928 -6.0048 0.0000 C 0 0 9.0914 -5.2526 0.0000 C 0 0 10.3931 -5.9981 0.0000 C 0 0 11.6896 -5.2436 0.0000 C 0 0 11.6844 -3.7436 0.0000 C 0 0 12.9800 -2.9861 0.0000 N 0 0 14.2852 -3.7271 0.0000 C 0 0 15.3204 -3.1202 0.0000 C 0 0 12.9727 -1.4853 0.0000 C 0 0 14.2684 -0.7277 0.0000 C 0 0 14.2633 0.7723 0.0000 C 0 0 15.5597 1.5268 0.0000 C 0 0 16.8613 0.7813 0.0000 C 0 0 16.8665 -0.7187 0.0000 C 0 0 15.5701 -1.4732 0.0000 C 0 0 18.1689 -1.4646 0.0000 S 0 0 19.2064 -0.8617 0.0000 O 0 0 18.1726 -2.6646 0.0000 O 0 0 19.2099 -2.0615 0.0000 O 0 0 10.3828 -2.9981 0.0000 C 0 0 9.0864 -3.7526 0.0000 C 0 0 7.7953 -7.5056 0.0000 C 0 0 6.4966 -8.2562 0.0000 C 0 0 6.4971 -9.7562 0.0000 C 0 0 7.7964 -10.5057 0.0000 C 0 0 9.0952 -9.7553 0.0000 C 0 0 9.0946 -8.2553 0.0000 C 0 0 10.3942 -7.5044 0.0000 S 0 0 11.4340 -8.1035 0.0000 O 0 0 10.3935 -6.5044 0.0000 O 0 0 11.4329 -6.9036 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 3 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 3 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 34 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 25 40 1 0 40 41 2 3 41 22 1 0 21 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 46 47 2 0 47 42 1 0 47 48 1 0 48 49 2 0 48 50 2 0 48 51 1 0 M END > CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=N(CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccccc5S(=O)(=O)O > 2650-18-2 > CCRIS > 1 > BRIBLUFCF > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 750.90062 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > OCC=O > 141-46-8 > EPA1 > 0 > GLYCOLALD > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 60.05195 > CV4 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -7.7942 -1.5000 0.0000 C 0 0 -7.7942 -3.0000 0.0000 C 0 0 -6.4952 -3.7500 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1961 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 2 1 0 20 21 1 0 18 22 1 0 22 8 1 0 22 23 2 0 23 11 1 0 23 15 1 0 M END > OC1C2OC2c3cc4ccc5cccc6ccc(c3C1O)c4c56 > 66212-60-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 302.32335 > CV4 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 4.9305 1.3590 0.0000 C 0 0 3.8933 0.7554 0.0000 C 0 0 2.8522 1.3521 0.0000 O 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 6.4994 -0.7432 0.0000 C 0 0 7.7985 -1.4932 0.0000 C 0 0 7.7985 -2.9932 0.0000 C 0 0 9.0967 -3.7463 0.0000 O 0 0 9.0946 -5.2471 0.0000 C 0 0 10.3911 -6.0016 0.0000 C 0 0 10.3859 -7.5016 0.0000 C 0 0 9.0843 -8.2472 0.0000 C 0 0 9.0802 -9.4472 0.0000 Cl 0 0 7.7879 -7.4927 0.0000 C 0 0 7.7930 -5.9927 0.0000 C 0 0 6.4995 -3.7432 0.0000 C 0 0 5.2004 -2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 6 1 0 15 16 1 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 20 29 1 0 29 30 2 0 30 17 1 0 M END > CC(=O)N(OC1OC(CO)C(O)C(O)C1O)c2ccc(Oc3ccc(Cl)cc3)cc2 > 98911-23-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 439.84358 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 N 0 0 -3.9072 -2.7019 0.0000 O 0 0 -4.9494 -0.9039 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 4 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cc(cc2ccccc12)N(=O)O > 41037-13-2 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 0 > 0 > 0 > 189.21054 > CV3 $$$$ SciTegic02060916132D 31 31 0 0 0 0 999 V2000 22.0968 0.4862 0.0000 C 0 0 22.0989 -0.7138 0.0000 C 0 0 20.8002 -1.4660 0.0000 C 0 0 19.4989 -0.7183 0.0000 C 0 0 18.2002 -1.4705 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 16.8968 0.4772 0.0000 C 0 0 23.4002 -1.4615 0.0000 C 0 0 24.4385 -0.8600 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 2 3 19 20 1 0 20 21 2 3 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 20 1 0 26 27 1 0 26 28 1 0 6 29 1 0 2 30 1 0 30 31 2 0 M END > CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C)C)C=O > 1107-26-2 > CCRIS > 0 > APOCARB8- > AZUINE,MA, GOSWAMI,UC, KAYAL,JJ AND BHIDE,SV, ANTIMUTAGENIC ANDANTICARCINOGENIC EFFECTS OF CAROTENOIDS AND DIETARY PALM OIL, NUTR. CANCER17(3):287-295, 1992 > 0 > 1 > 0 > 1 > 416.63799 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -0.2502 -3.5693 0.0000 O 0 0 1.2104 -2.0174 0.0000 C 0 0 2.0577 -2.8672 0.0000 O 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 4 1 0 19 20 1 0 20 7 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > ON(=O)c1ccc2C(=O)C(=O)c3cccc4ccc1c2c34 > 102822-04-8 > CCRIS > 1 > . > EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986 > 0 > 1 > 0 > 0 > 279.24696 > CV5 $$$$ SciTegic02060916132D 33 32 0 0 0 0 999 V2000 14.2999 1.9500 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 16.8999 1.9500 0.0000 C 0 0 15.8607 1.3502 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 N 0 0 20.7998 0.0000 0.0000 C 0 0 20.7998 -1.2000 0.0000 O 0 0 22.0998 0.7500 0.0000 O 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 O 0 0 27.2998 0.7500 0.0000 C 0 0 27.2998 1.9500 0.0000 O 0 0 28.5998 0.0000 0.0000 C 0 0 29.6392 0.5997 0.0000 C 0 0 28.5998 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 2 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 31 33 1 0 M END > CC(CCNC(=O)OCCOC(=O)C(=C)C)CC(C)(C)CNC(=O)OCCOC(=O)C(=C)C > 72869-86-4 > CCRIS > 0 > . > SCHWEIKL,H, SCHMALZ,G AND RACKEBRANDT,K, THE MUTAGENIC ACTIVITY OFUNPOLYMERIZED RESIN MONOMERS IN SALMONELLA TYPHIMURIUM AND V79 CELLS, MUTAT.RES. 415(1-2):119-130, 1998 > 0 > 0 > 0 > 0 > 470.55641 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(Cl)C(=O)O > 598-78-7 > VITIC > 0 > CLPROPIO2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 108.5236 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.5391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 M END > CC(=C)C(=O)OCC(C)(C)C > 2397-76-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 156.22213 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 2.9973 3.9844 0.0000 O 0 0 3.6436 2.9734 0.0000 N 0 0 4.8424 3.0280 0.0000 O 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON(=O)c1ccc2c3CCCCc3c4cccc5ccc1c2c45 > 120812-47-7 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 303.35448 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 C 0 0 2.3396 -3.5967 0.0000 Br 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 3.8942 1.4964 0.0000 N 0 0 4.9326 0.8949 0.0000 O 0 0 3.8963 2.6964 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 9 12 2 0 12 5 1 0 12 13 1 0 13 14 2 0 14 3 1 0 14 15 1 0 15 16 1 0 7 17 1 0 17 18 2 0 17 19 1 0 M END > COc1nc2cc(cc(CBr)c2nc1OC)N(=O)O > 188699-17-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 330.13468 > CV5 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 -5.6074 2.4960 0.0000 C 0 0 -5.0108 1.4548 0.0000 C 0 0 -3.5200 1.4500 0.0000 C 0 0 -1.8900 2.8100 0.0000 C 0 0 0.0000 3.2800 0.0000 C 0 0 1.0331 3.8905 0.0000 C 0 0 2.2000 2.6100 0.0000 C 0 0 1.6011 3.6499 0.0000 C 0 0 3.7250 2.6487 0.0000 O 0 0 4.4320 3.9726 0.0000 C 0 0 5.6313 4.0131 0.0000 O 0 0 3.7976 4.9912 0.0000 C 0 0 3.6300 1.3400 0.0000 C 0 0 4.8300 1.3400 0.0000 O 0 0 3.3200 -0.1700 0.0000 O 0 0 1.6200 -0.8800 0.0000 C 0 0 1.2800 -1.7600 0.0000 C 0 0 2.1300 -2.8700 0.0000 C 0 0 1.2800 -3.9500 0.0000 C 0 0 0.0000 -3.5500 0.0000 N 0 0 0.0000 -4.7500 0.0000 C 0 0 -1.2800 -3.9900 0.0000 C 0 0 -2.0900 -2.8700 0.0000 C 0 0 -1.2800 -1.8100 0.0000 C 0 0 -1.8700 -0.9200 0.0000 O 0 0 -3.3400 0.0200 0.0000 C 0 0 -4.4133 -0.5167 0.0000 O 0 0 0.0000 -2.2000 0.0000 C 0 0 0.0000 -1.0000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 3 1 0 26 27 2 0 24 28 1 0 28 17 1 0 28 29 2 0 M END > CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(C)CCC(OC1=O)C2=O > 60872-63-1 > CCRIS > 1 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 0 > 0 > 0 > 407.45745 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.5966 -2.7008 0.0000 C 0 0 2.5991 -1.5008 0.0000 C 0 0 3.2352 -0.2689 0.0000 C 0 0 3.9838 -1.5688 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CC1(CO1)c2ccc(Cl)cc2 > 1669-70-1 > CCRIS > 1 > . > ROSMAN,LB, BEYLIN,VG, GADDAMIDI,V, HOOBERMAN,BH AND SINSHEIMER,JE,MUTAGENICITY OF PARA-SUBSTITUTED ALPHA-METHYLSTYRENE OXIDE DERIVATIVES WITHSALMONELLA, MUTAT. RES. 171(2-3):63-70, 1986 > 0 > 1 > 0 > 1 > 168.62016 > CV5 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 7.5307 -5.8571 0.0000 O 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 3 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 M END > CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2 > 84-17-3 > CCRIS > 0 > DIENESTRB > INGEROWSKI,GH, SCHEUTWINKEL-REICH,M AND STAN,HJ, MUTAGENICITY STUDIESON VETERINARY ANABOLIC DRUGS WITH THE SALMONELLA/MICROSOME TEST, MUTAT. RES.91(2):93-98, 1981 > 0 > 0 > 0 > 0 > 266.33432 > CV2 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -5.0053 -2.5524 0.0000 O 0 0 -5.0029 -1.3524 0.0000 N 0 0 -6.0412 -0.7506 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 0.0000 -2.5190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.5225 3.0401 0.0000 N 0 0 -3.5737 3.6189 0.0000 O 0 0 -1.4959 3.6613 0.0000 O 0 0 2.4670 3.0404 0.0000 N 0 0 3.5033 3.6454 0.0000 O 0 0 1.4251 3.6357 0.0000 O 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 5.0406 -2.5529 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 6 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 19 2 0 18 20 1 0 13 21 1 0 21 22 2 0 21 23 1 0 11 24 1 0 24 25 2 0 24 26 1 0 M END > ON(=O)c1cc2C(=O)c3cc(cc(c3c2c(c1)N(=O)O)N(=O)O)N(=O)O > 746-53-2 > CCRIS > 1 > . > KITCHIN,RM, BECHTOLD,WE AND BROOKS,AL, THE STRUCTURE-FUNCTIONRELATIONSHIPS OF NITROFLUORENES AND NITROFLUORENONES IN THE SALMONELLAMUTAGENICITY AND CHO SISTER-CHROMATID EXCHANGE ASSAYS, MUTAT. RES.206 (3):367-377, 1988 > 0 > 0 > 0 > 0 > 368.25577 > CV5 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.4030 -1.5008 0.0000 C 0 0 11.4431 -2.0994 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > CCCCC(CC)CNCC(CC)CCCC > NOCAS_M561 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 241.4558 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 8.9104 -1.8199 0.0000 C 0 0 7.8583 -2.3970 0.0000 C 0 0 6.5748 -1.6192 0.0000 O 0 0 5.2589 -2.3409 0.0000 C 0 0 5.2330 -3.5406 0.0000 O 0 0 3.9838 -1.5688 0.0000 C 0 0 3.2352 -0.2689 0.0000 O 0 0 2.5991 -1.5008 0.0000 C 0 0 2.5966 -2.7008 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > CCOC(=O)C1OC1(C)c2ccccc2 > NOCAS_M403 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 206.23776 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -2.6384 0.8573 0.0000 C 0 0 -2.8887 2.0309 0.0000 C 0 0 -3.5300 0.0540 0.0000 C 0 0 -3.7799 1.2275 0.0000 C 0 0 2.6384 0.8573 0.0000 C 0 0 3.5307 0.0549 0.0000 C 0 0 2.8875 2.0312 0.0000 C 0 0 3.7795 1.2287 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 4 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 5 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > CC(=O)C1=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C > 61756-39-6 > CCRIS > 0 > . > YOSHIDA,Y, STUDY ON MUTAGENICITY AND ANTIMUTAGENICITY OF BHT AND ITSDERIVATIVES IN A BACTERIAL ASSAY, MUTAT. RES. 242(3):209-217, 1990 > 0 > 0 > 0 > 0 > 234.33397 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -5.2274 -0.8077 0.0000 N 0 0 -5.6058 -1.9465 0.0000 O 0 0 -6.0246 0.0892 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 3 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1c(cc2ccc3cccc4ccc1c2c34)N(=O)O > 99333-90-1 > CCRIS > 1 > . > MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985 > 0 > 1 > 0 > 0 > 265.26344 > CV5 $$$$ SciTegic02060916132D 34 33 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 O 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 O 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 O 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 O 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 O 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 O 0 0 40.2997 0.7500 0.0000 C 0 0 41.5997 0.0000 0.0000 C 0 0 42.6391 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 M END > CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCO > 9002-92-0 > EPA1 > 0 > G-3707 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 494.70215 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 -0.1779 -3.7398 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 M END > CC(C)Cc1nccs1 > 18640-74-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 141.23394 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 1.0294 -7.4316 0.0000 C 0 0 0.6540 -6.2918 0.0000 C 0 0 1.6530 -5.1718 0.0000 O 0 0 1.1835 -3.7463 0.0000 C 0 0 0.0087 -3.5019 0.0000 O 0 0 2.1825 -2.6263 0.0000 C 0 0 2.5585 -3.7659 0.0000 C 0 0 3.6518 -2.9320 0.0000 C 0 0 4.8267 -3.1764 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 3 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 10 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CCOC(=O)C(C)(C#N)c1snc2ccc(cc12)N(=O)O > 109415-89-6 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 1 > 0 > 0 > 307.32502 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 Br 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > BrCC(=O)Nc1ccccc1 > 5326-87-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 214.05921 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 M END > Nc1ncc2nc[nH]c2n1 > 452-06-2 > EPA1 > 0 > AMINOPUR2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.1267 > CV4 $$$$ SciTegic02060916132D 37 38 0 0 0 0 999 V2000 7.5257 -7.6666 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4838 -9.4648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 5.1894 -6.0109 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -2.5986 0.3004 0.0000 C 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.5995 7.5021 0.0000 O 0 0 -1.2992 8.2514 0.0000 C 0 0 -1.2971 9.7523 0.0000 C 0 0 -2.3356 10.3534 0.0000 O 0 0 0.0033 10.5017 0.0000 C 0 0 0.0054 12.0025 0.0000 O 0 0 1.3058 12.7519 0.0000 C 0 0 2.3443 12.1507 0.0000 O 0 0 1.3079 14.2527 0.0000 C 0 0 2.3476 14.8519 0.0000 C 0 0 0.2693 14.8538 0.0000 C 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 2 0 33 35 1 0 24 36 1 0 36 37 2 0 37 21 1 0 M END > CC(=C)C(=O)OCC(O)COc1ccc(cc1)C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2 > 1565-94-2 > CCRIS > 0 > . > SCHWEIKL,H, SCHMALZ,G AND RACKEBRANDT,K, THE MUTAGENIC ACTIVITY OFUNPOLYMERIZED RESIN MONOMERS IN SALMONELLA TYPHIMURIUM AND V79 CELLS, MUTAT.RES. 415(1-2):119-130, 1998 > 0 > 0 > 0 > 0 > 512.59133 > CV2 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 6.2704 5.3415 0.0000 C 0 0 5.2377 5.9527 0.0000 O 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 6 22 1 0 22 23 2 0 23 3 1 0 M END > COc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 > 61421-82-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.35384 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 M END > OCC(=O)N(O)c1ccc(Cl)cc1 > 68299-98-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 201.60702 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.3472 5.6221 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 6 11 2 0 11 12 1 0 12 4 2 0 M END > ON(=O)c1oc(C=CC=O)cc1 > 1874-22-2 > CCRIS > 1 > . > EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991 > 0 > 0 > 0 > 0 > 169.13478 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > NC(CSCCCl)C(=O)O > 28361-96-8 > CCRIS > 1 > . > VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FO RMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988 > 0 > 1 > 0 > 1 > 183.6564 > CV2 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.4342 -0.5401 0.0000 N 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35 > 98151-92-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 267.32392 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 1.4975 -3.0485 0.0000 O 0 0 2.8078 -1.0295 0.0000 C 0 0 3.8574 -1.6113 0.0000 O 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 3 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > Cc1c2C(O)C(O)c3ccccc3c2cc4ccccc14 > 16053-71-7 > GENETOX > 1 > . > CHEM BIOL INTERACT 11:469-472,1975 > 0 > 1 > 0 > 0 > 276.32914 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 M END > CCOCC=O > 22056-82-2 > CCRIS > 0 > . > HOFLACK,JC, LAMBOLEZ,L, ELIAS,Z AND VASSEUR,P, MUTAGENICITY OFETHYLENE GLYCOL ETHERS AND OF THEIR METABOLITES IN SALMONELLA TYPHIMURIUM HIS-,MUTAT. RES. 341(4):281-287, 1994 > 0 > 0 > 0 > 0 > 88.10512 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 2 3 3 4 1 0 M END > BrC=CBr > 540-49-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 185.84528 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > Brc1cccc(c1)c2ccccc2 > 2113-57-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 233.10385 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 1.2963 -2.2453 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -7.7942 -1.5000 0.0000 C 0 0 -7.7942 -3.0000 0.0000 C 0 0 -6.4952 -3.7500 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1961 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 1 1 0 19 2 1 0 17 20 1 0 20 7 1 0 20 21 2 0 21 10 1 0 21 14 1 0 M END > O1C2C=Cc3cc4ccc5cccc6ccc(c3C12)c4c56 > 36504-66-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 268.30867 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 0.9987 2.7921 0.0000 O 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 O 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 O 0 0 -0.2419 0.7054 0.0000 C 0 0 -0.9907 -3.0706 0.0000 O 0 0 -2.2915 -3.8191 0.0000 N 0 0 -2.2940 -5.0191 0.0000 O 0 0 -3.3297 -3.2173 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 9 5 1 0 6 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > OC1COC2C(COC12)ON(=O)O > NOCAS_M517 > EPA1 > 0 > ISOIDIDMO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 193.15464 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 4 1 0 M END > ON(=O)c1ccc(C=CC=O)cc1 > 1734-79-8 > CCRIS > 1 > . > EDER,E, DEININGER,C AND MUTH,D, GENOTOXICITY OF P-NITROCINNAMALDEHYDEAND RELATED ALPHA,BETA-UNSATURATED CARBONYL COMPOUNDS IN TWO BACTERIAL ASSAYS,MUTAGENESIS 6(4):261-269, 1991 > 0 > 1 > 0 > 0 > 179.17265 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 8.7499 2.0516 0.0000 O 0 0 7.8086 2.7958 0.0000 N 0 0 7.9827 3.9831 0.0000 O 0 0 6.4140 2.2411 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 3.6284 1.1358 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 5.2389 3.1734 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 N 0 0 -0.2419 0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 S 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 1.7333 -0.7256 0.0000 C 0 0 2.6107 -1.9399 0.0000 N 0 0 3.8045 -1.8182 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 16 17 1 0 17 10 2 0 17 18 1 0 18 19 2 0 M END > ON(=O)c1ccc(cc1)c2nc3sccn3c2N=O > 106671-90-3 > CCRIS > 1 > . > HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986 > 0 > 1 > 0 > 0 > 276.27121 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 M END > ClCC=CCl > 10061-01-5 > CCRIS > 1 > . > DE LORENZO,F, DEGL'INNOCENT,IS, RUOCCO,A, SILENGO,L AND CORTESE,R,MUTAGENICITY OF PESTICIDES CONTAINING 1,3-DICHLOROPROPENE, CANCER RES.37:1915-1917, 1977 > 1 > 1 > 0 > 1 > TRAIN > 110.96986 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 S 0 0 4.2010 -3.2956 0.0000 S 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC1=C(SSC1=S)c2cnccn2 > 64224-21-1 > EPA1 > 0 > OLTIPRAZ > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 226.34163 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.1466 3.2508 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.1973 3.8254 0.0000 N 0 0 4.6981 3.8312 0.0000 N 0 0 5.8981 3.8358 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 3 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 2 1 0 17 8 1 0 M END > Cn1c(N=N#N)nc2ccc3ncccc3c12 > 125372-28-3 > CCRIS > 1 > . > WILD,D, AND DIRR,A, MUTAGENIC NITRENES/NITRENIUM IONS FROMAZIDO-IMIDAZOARENES AND THEIR STRUCTURE-ACTIVITY RELATIONSHIP, MUTAGENESIS4(6):446-52, 1989 > 0 > 1 > 0 > 0 > 224.22142 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 1.2311 -3.8686 0.0000 C 0 0 1.0360 -2.6846 0.0000 O 0 0 2.1958 -1.7324 0.0000 C 0 0 3.5858 -2.2562 0.0000 C 0 0 4.8146 -1.3295 0.0000 C 0 0 5.9339 -1.7622 0.0000 O 0 0 4.5325 0.1612 0.0000 C 0 0 3.1426 0.7051 0.0000 C 0 0 2.9647 1.8918 0.0000 C 0 0 1.9742 -0.2216 0.0000 C 0 0 1.0878 -1.4303 0.0000 O 0 0 -0.3022 -0.9669 0.0000 C 0 0 -1.6519 -1.7324 0.0000 C 0 0 -1.6597 -2.9324 0.0000 Cl 0 0 -2.9613 -0.9669 0.0000 C 0 0 -4.2709 -1.7002 0.0000 O 0 0 -5.3024 -1.0870 0.0000 C 0 0 -2.9613 0.5036 0.0000 C 0 0 -1.6519 1.2490 0.0000 C 0 0 -1.6743 2.7497 0.0000 O 0 0 -2.7221 3.3347 0.0000 C 0 0 -0.3022 0.5036 0.0000 C 0 0 1.0878 0.9468 0.0000 C 0 0 1.4500 2.0908 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 3 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 2 0 22 12 1 0 22 23 1 0 23 10 1 0 23 24 2 0 M END > COC1=CC(=O)CC(C)C12Oc3c(Cl)c(OC)cc(OC)c3C2=O > 126-07-8 > VITIC > 0 > GRISEOFUL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 352.76627 > CV4 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8894 2.7017 0.0000 O 0 0 4.9314 0.9035 0.0000 O 0 0 1.2995 -2.9981 0.0000 N 0 0 2.3396 -3.5967 0.0000 O 0 0 0.2613 -3.5999 0.0000 O 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.3272 -3.6028 0.0000 O 0 0 -0.2489 -3.5938 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 10 14 1 0 14 15 2 0 14 16 1 0 8 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cc(c2c(cc(cc2c1)N(=O)O)N(=O)O)N(=O)O > 28995-89-3 > CCRIS > 1 > . > WHONG,WZ AND EDWARDS,GS, GENOTOXIC ACTIVITY OF NITROAROMATICEXPLOSIVES AND RELATED COMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES.136(3):209-215, 1984 > 0 > 0 > 0 > 0 > 316.22428 > CV2 $$$$ SciTegic02060916132D 49 48 0 0 0 0 999 V2000 6.4896 6.4488 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 7.7929 4.5002 0.0000 C 0 0 7.7960 2.9994 0.0000 C 0 0 6.7578 2.3976 0.0000 C 0 0 9.0968 2.2508 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 O 0 0 4.9351 2.8526 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 C 0 0 25.9998 -1.2000 0.0000 C 0 0 27.0392 0.5997 0.0000 N 0 0 10.4030 -1.5008 0.0000 O 0 0 11.7038 -2.2494 0.0000 C 0 0 12.7420 -1.6476 0.0000 O 0 0 11.7069 -3.7502 0.0000 C 0 0 13.0077 -4.4988 0.0000 C 0 0 13.0108 -5.9996 0.0000 C 0 0 14.3116 -6.7482 0.0000 C 0 0 14.3141 -7.9482 0.0000 O 0 0 15.3498 -6.1463 0.0000 O 0 0 14.3077 -3.7488 0.0000 C 0 0 15.3472 -4.3484 0.0000 O 0 0 14.3077 -2.5488 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 20 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 42 47 1 0 47 48 2 0 47 49 1 0 M END > CCCC(C)CC(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CCCCCCC(O)CC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O > NOCAS_M394 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 705.83056 > CV5 $$$$ SciTegic02060916132D 19 18 0 0 0 0 999 V2000 6.2431 -2.0994 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 O 0 0 15.5999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 M END > CCC(CCC(=O)C)COC(=O)CCCCC(=O)O > 134998-72-4 > CCRIS > 0 > . > DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991 > 0 > 0 > 0 > 0 > 272.33736 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > NC(CC(=O)O)C(=O)O > 5598-53-8 > CCRIS > 0 > ASPARTMHB;ASPAMGHCL;BETAINASP;LI-ASPART;MGASPARTA;KASPARTAT > FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992 > 0 > 0 > 0 > 0 > 133.10268 > CV5 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > BrCCCBr > 109-64-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 201.88773 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > CC(=O)C=C > 78-94-4 > VITIC > 1 > POLETPOLV > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 70.08983 > CV3 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 M END > CC1=CCC(=O)O1 > 591-12-8 > EPA1 > 0 > ANGELICAA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 98.09993 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 7.1461 -2.8196 0.0000 N 0 0 6.4437 -1.8466 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > NNc1nc(cs1)c2ccc(cc2)N(=O)O > 26049-70-7 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 238.2663 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(cc1N)N(=O)O > 99-55-8 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 154.16649 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > NC(CO)C(=O)O > 302-84-1 > CCRIS > 0 > . > WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997 > 0 > 0 > 0 > 0 > 105.09258 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > OCC(=O)O > 79-14-1 > VITIC > 0 > GLYCOLACA;GLYCOLATE;S-245 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 76.05136 $$$$ SciTegic02060916132D 50 55 0 0 0 0 999 V2000 -8.8548 -1.3566 0.0000 C 0 0 -7.8146 -0.7583 0.0000 O 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -6.5121 1.4924 0.0000 C 0 0 -5.2109 0.7445 0.0000 N 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -14.3054 5.9976 0.0000 N 0 0 -15.6054 5.2476 0.0000 N 0 0 -16.9054 5.9975 0.0000 C 0 0 -16.9032 7.4951 0.0000 C 0 0 -18.2175 8.2445 0.0000 C 0 0 -19.5143 7.4966 0.0000 C 0 0 -20.8103 8.2460 0.0000 C 0 0 -22.1072 7.4981 0.0000 C 0 0 -22.1080 6.0008 0.0000 C 0 0 -20.8121 5.2514 0.0000 C 0 0 -19.5152 5.9993 0.0000 C 0 0 -18.2192 5.2499 0.0000 C 0 0 -18.2234 4.0499 0.0000 O 0 0 -18.2254 9.7453 0.0000 S 0 0 -17.1898 10.3515 0.0000 O 0 0 -19.2680 10.3394 0.0000 O 0 0 -18.2324 10.9453 0.0000 O 0 0 -11.7051 5.9955 0.0000 C 0 0 -11.6994 7.4963 0.0000 O 0 0 -10.6583 8.0931 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 13 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 5 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 3 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 35 1 0 40 41 2 0 41 32 1 0 41 42 1 0 34 43 1 0 43 44 2 0 43 45 2 0 43 46 1 0 29 47 1 0 47 48 1 0 48 49 1 0 47 50 2 0 50 26 1 0 M END > COc1cc(ccc1N=Nc2cc(c3ccccc3c2O)S(=O)(=O)O)c4ccc(N=Nc5cc(c6ccccc6c5O)S(=O)(=O)O)c(OC)c4 > 2429-71-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 714.72104 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1COCOC1 > 505-22-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 88.10512 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Cc1cnc(C)cn1 > 123-32-0 > EPA1 > 0 > DIMEPZN25 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 108.14112 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 Cl 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Clc1cc2ccccc2c3ccccc13 > 947-72-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 212.67426 > CV4 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > N1C2C1c3ccc4ccccc4c3c5ccccc25 > NOCAS_M56 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 243.30252 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 6 10 1 0 10 11 2 0 11 3 1 0 M END > COc1ccc(C=CC)cc1 > 104-46-1 > EPA2 > 0 > ANETHOLE > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 148.20167 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 3.9021 2.5316 0.0000 O 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 5.0302 -0.0701 0.0000 N 0 0 5.8374 0.8178 0.0000 O 0 0 5.3959 -1.2130 0.0000 O 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 1 0 20 4 2 0 20 11 1 0 M END > Oc1cc2c3ccccc3c4cccc(c1N(=O)O)c24 > 54235-20-0 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 265.26344 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 8 1 0 21 22 2 0 22 4 1 0 M END > OC(=O)c1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 > 478-45-5 > EPA1 > 0 > DR9600392 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.21981 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 2.5849 4.8637 0.0000 C 0 0 3.1918 3.8285 0.0000 N 0 0 4.3918 3.8370 0.0000 C 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 4 1 0 16 17 1 0 M END > CN(C)c1nc2c3cccnc3ccc2n1C > 102408-27-5 > CCRIS > 1 > . > SMITH,C, PAYNE,V, DOOLITTLE,DJ, DEBNATH,AK, LAWLOR,T AND HANSCH,C,MUTAGENIC ACTIVITY OF A SERIES OF SYNTHETIC AND NATURALLY OCCURRING HETEROCYCLICAMINES IN SALMONELLA, MUTAT. RES. 279(1):61-73, 1992 > 1 > 1 > 0 > 1 > TRAIN > 226.27706 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -1.7877 -7.0473 0.0000 C 0 0 -1.7750 -5.8473 0.0000 N 0 0 -2.8080 -5.2367 0.0000 C 0 0 -0.4678 -5.1099 0.0000 C 0 0 -0.4519 -3.6092 0.0000 C 0 0 0.8553 -2.8717 0.0000 C 0 0 0.8711 -1.3689 0.0000 N 0 0 2.2245 -0.7311 0.0000 C 0 0 3.3446 -1.7734 0.0000 C 0 0 4.7913 -1.3067 0.0000 C 0 0 5.1180 0.0933 0.0000 C 0 0 4.0135 1.1200 0.0000 C 0 0 2.5823 0.7000 0.0000 C 0 0 1.6490 1.9290 0.0000 C 0 0 0.1244 1.9290 0.0000 C 0 0 -0.7934 0.7623 0.0000 C 0 0 -2.2245 1.1978 0.0000 C 0 0 -3.3290 0.1556 0.0000 C 0 0 -3.0179 -1.2445 0.0000 C 0 0 -1.5712 -1.7423 0.0000 C 0 0 -0.4667 -0.7156 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 7 1 0 21 16 1 0 M END > CN(C)CCCN1c2ccccc2CCc3ccccc13 > 50-49-7 > CCRIS > 0 > BI-2;IMIPRAHCL > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 1 > 0 > 0 > 0 > TRAIN > 280.40726 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.0337 -3.6184 0.0000 O 0 0 0.0446 -3.6095 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 2 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > Cn1cc2cccc(c2n1)N(=O)O > 13436-58-3 > CCRIS > 1 > . > VANCE,WA, OKAMOTO,HS AND WANG,YY, STRUCTURE-ACTIVITY RELATIONSHIPS OFNITRO AND METHYL-NITRO DERIVATIVES OF INDOLINE, INDOLE, INDAZOLE ANDBENZIMIDAZOLE IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 173(3):169 -176,1986 > 0 > 0 > 0 > 0 > 179.17596 > CV1 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 -0.7433 2.9949 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 19 1 0 19 14 1 0 19 20 2 0 20 7 1 0 20 11 1 0 M END > c1ccc2c(c1)c3cccc4ccc5cccc2c5c34 > 192-97-2 > VITIC > 1 > BENZOEPYR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 252.30928 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 0.0446 3.6095 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -2.0337 3.6184 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 0.9024 -2.0874 0.0000 C 0 0 2.8923 -1.4292 0.0000 C 0 0 -3.6202 -1.4892 0.0000 C 0 0 -4.6557 -0.8828 0.0000 C 0 0 -3.6279 -2.6892 0.0000 C 0 0 -4.6632 -2.0826 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 8 1 0 12 13 1 0 12 14 1 0 6 15 1 0 15 16 1 0 15 17 1 0 15 18 1 0 M END > CC(=O)c1cc(cc2c1CCC2(C)C)C(C)(C)C > 13171-00-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 244.37185 > CV2 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 M END > CC(C)CCCCCOC(=O)C=C > 29590-42-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 184.2753 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 7 1 0 13 14 2 0 14 4 1 0 M END > ON(=O)c1ccc2C(=O)NC(=O)c2c1 > 89-40-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 194.14424 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 2 0 15 2 1 0 M END > Cc1ccc2c(ccc3ccccc23)c1 > 2531-84-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 192.25578 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1cc(ccc1CO)N(=O)O > 78468-34-5 > CCRIS > 1 > . > MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985 > 0 > 1 > 0 > 0 > 170.1659 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 N 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 N 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -11.6982 3.7390 0.0000 C 0 0 -12.9985 2.9911 0.0000 C 0 0 -14.2964 3.7431 0.0000 C 0 0 -14.2940 5.2431 0.0000 C 0 0 -12.9938 5.9911 0.0000 C 0 0 -11.6960 5.2390 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > Fc1ccc(cc1)C(=O)CCCN2CCN(CC2)c3ccccn3 > 1649-18-9 > EPA1 > 0 > AZAPERONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 327.39588 > CV3 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 -11.6905 11.7179 0.0000 C 0 0 -11.6924 10.5179 0.0000 O 0 0 -10.3943 9.7646 0.0000 C 0 0 -9.0952 10.5144 0.0000 C 0 0 -7.7963 9.7642 0.0000 C 0 0 -7.7964 8.2641 0.0000 C 0 0 -6.4983 7.5109 0.0000 C 0 0 -6.5006 6.0101 0.0000 N 0 0 -5.2025 5.2568 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -6.2452 3.1579 0.0000 O 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -9.0956 7.5144 0.0000 C 0 0 -10.3946 8.2646 0.0000 C 0 0 -11.6929 7.5117 0.0000 O 0 0 -11.6914 6.3117 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 23 1 0 23 17 1 0 23 24 2 0 24 14 1 0 6 25 1 0 25 26 2 0 26 3 1 0 26 27 1 0 27 28 1 0 M END > COc1ccc(CNCC(O)COc2ccc3nc(O)ccc3c2)cc1OC > 143343-83-3 > CCRIS > 0 > OPC-18790 > ADAMS,K, JONES,E AND TAKAHASHI,N, IN VITRO MUTAGENICITY STUDIES WITHTOBORINONE (OPC-18790), YAKURI TO CHIRYO 24(11):2339-2346, 1996 > 0 > 0 > 0 > 1 > 384.42565 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 Cl 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 8.8394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > CCC(Cl)CC(Cl)CC(C)Cl > 9002-86-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 217.5637 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -0.2489 3.5938 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -2.3272 3.6028 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Br 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > OC(=O)c1cc(Br)cc2cccnc12 > 64507-38-6 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 252.06413 > CV2 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 6.4969 2.2508 0.0000 N 0 0 5.4568 2.8494 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 N 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 N 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > CCCCCN(N=O)C(=N)NN(=O)O > 13010-10-1 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 205.21499 > CV3 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 -3.5849 8.1344 0.0000 C 0 0 -2.5508 7.5255 0.0000 N 0 0 -1.5067 8.1169 0.0000 C 0 0 -2.5627 6.0247 0.0000 C 0 0 -1.2694 5.2632 0.0000 C 0 0 -1.2813 3.7624 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 2.6098 -3.0009 0.0000 N 0 0 3.6534 -3.5933 0.0000 C 0 0 1.5752 -3.6089 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 8 1 0 21 16 1 0 20 22 1 0 22 23 2 0 22 24 1 0 17 25 1 0 25 26 1 0 25 27 1 0 M END > CN(C)CCCNc1c2ccccc2nc3c(ccc(c13)N(=O)O)N(C)C > 116374-67-5 > CCRIS > 1 > . > FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND P LASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989 > 0 > 1 > 0 > 0 > 369.46068 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 1.0534 -1.8937 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2999 -2.0279 0.0000 O 0 0 -1.3588 -3.2265 0.0000 O 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > CC1(OO)c2ccccc2c3ccccc13 > 18774-09-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 212.24388 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 M END > Clc1nc2ccccc2nc1Cl > 2213-63-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 199.03676 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -6.4952 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2963 -2.2453 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 2 0 18 5 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 19 1 0 M END > OC1C(O)c2ccc3c(ccc4ccccc34)c2C5OC15 > 64920-33-8 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 0 > 1 > 0 > 1 > 278.30196 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9984 -2.5577 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 5.0406 -2.5529 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 12 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 4 1 0 M END > ON(=O)c1ccc2c(Cc3cc(ccc23)N(=O)O)c1 > 5405-53-8 > CCRIS > 1 > . > HIRAYAMA,T, IGUCHI,K > 0 > 1 > 0 > 0 > 260.24538 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 6 13 1 0 13 14 2 0 13 15 1 0 M END > OC(=O)c1cc(ccc1N(=O)O)N(=O)O > 610-28-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 216.14822 > CV4 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 3 2 0 11 6 1 0 M END > CNc1snc2ccccc12 > 2400-17-1 > CCRIS > 0 > CI-624 > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 164.22752 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 C 0 0 -1.1470 -3.3397 0.0000 O 0 0 -3.1255 -2.0835 0.0000 C 0 0 -4.1114 -3.1971 0.0000 C 0 0 -5.4796 -2.5822 0.0000 C 0 0 -5.3176 -1.0910 0.0000 C 0 0 -6.2065 -0.2849 0.0000 O 0 0 -3.8493 -0.7842 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 11 1 0 M END > OC(=O)C1CSCN1C(=O)C2CCC(=O)N2 > 121808-62-6 > CCRIS > 0 > . > ADAMS,K, ALLEN,JA, BROOKER,PC, HENDERSON,L, JONES,E, PROUDLOCK,RJ,MAILLAND, F AND COPPI,G, GENOTOXICITY TESTING OF PIDOTIMOD IN VITRO AND IN VIVO,ARZNEIM.-FORSCH. 44(12A):1454-1459, 1994 > 0 > 0 > 0 > 0 > 244.26758 > CV1 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 5.3350 -1.0225 0.0000 O 0 0 5.0302 -0.0701 0.0000 N 0 0 5.8374 0.8178 0.0000 O 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 4.4807 -2.5574 0.0000 N 0 0 4.8419 -3.7017 0.0000 O 0 0 5.1562 -1.8201 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 4 1 0 18 19 2 0 19 7 1 0 19 14 1 0 17 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1ccc2c3ccccc3c4ccc(c1c24)N(=O)O > 55691-69-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.27747 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -3.0754 5.9792 0.0000 C 0 0 -3.0696 4.7793 0.0000 C 0 0 -1.7667 4.0343 0.0000 C 0 0 -1.7594 2.5335 0.0000 O 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 7 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > CCCOc1cc2C(=O)CCc2c3ccc4ccccc4c13 > 83053-58-1 > CCRIS > 0 > . > BOYD,GW, COOMBS,MM AND IOANNIDES,C, CYP1 INDUCTION, BINDING TO THEHEPATIC AROMATIC HYDROCARBON RECEPTOR AND MUTAGENICITY OF A SERIES OF 11-ALKOXYCYCLOPENTA[A]PHENANTHREN-17-ONES: A STRUCTURE ACTIVITY RELATIONSHIP, TOXICOLOGY95(1-3):27-35, 1995 > 0 > 1 > 0 > 1 > 290.35572 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 C 0 0 1.0157 -3.6164 0.0000 N 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 C 0 0 2.6375 0.8603 0.0000 N 0 0 3.5307 0.0589 0.0000 C 0 0 2.9474 2.3287 0.0000 N 0 0 4.0879 2.7019 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 9 10 1 0 6 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 M END > CNC(=O)c1c(ncn1C)N(C)N=O > 145438-96-6 > CCRIS > 0 > . > ERDINGER,L, SCHMEZER,P, RAZDAN,R, KUMAR,R, SPIEGELHALDER,B,PREUSSMANN,R AND SIDDIQI,M, CAFFEINE-DERIVED N-NITROSO COMPOUNDS. III:MUTAGENICITY IN S. TYPHIMURIUM AND IN VITRO INDUCTION OF DNA SINGLE-STR ANDBREAKS IN RAT HEPATOCYTES BY MONONITROSOCAFFEIDINE AND DINITROSOCAFFEIDINE,MUTAT. RES. 292(1):41-49, 1993 > 0 > 1 > 0 > 1 > 197.19454 > CV2 $$$$ SciTegic02060916132D 42 48 0 0 0 0 999 V2000 -2.3230 5.4315 0.0000 C 0 0 -1.2789 6.0229 0.0000 O 0 0 0.0151 5.2626 0.0000 C 0 0 0.0007 3.7627 0.0000 C 0 0 1.2919 3.0006 0.0000 C 0 0 2.5986 3.7376 0.0000 C 0 0 2.6131 5.2375 0.0000 C 0 0 3.9215 5.9727 0.0000 O 0 0 4.9541 5.3612 0.0000 C 0 0 1.3213 6.0000 0.0000 C 0 0 1.3329 7.2000 0.0000 O 0 0 1.2953 1.4998 0.0000 C 0 0 2.6043 0.7226 0.0000 C 0 0 2.6043 -0.7090 0.0000 C 0 0 4.0359 -1.2135 0.0000 C 0 0 4.9222 0.0000 0.0000 O 0 0 4.0359 1.2135 0.0000 C 0 0 4.3961 2.3582 0.0000 O 0 0 1.2953 -1.4862 0.0000 C 0 0 1.2857 -2.9865 0.0000 O 0 0 -0.0183 -3.7293 0.0000 C 0 0 -1.3250 -2.9693 0.0000 O 0 0 -2.6281 -3.7064 0.0000 C 0 0 -3.9178 -2.9463 0.0000 C 0 0 -5.2208 -3.6834 0.0000 O 0 0 -5.2341 -5.1806 0.0000 C 0 0 -6.2787 -5.7713 0.0000 C 0 0 -3.9444 -5.9408 0.0000 O 0 0 -2.6414 -5.2037 0.0000 C 0 0 -1.3516 -5.9638 0.0000 C 0 0 -1.3659 -7.1637 0.0000 O 0 0 -0.0304 -5.2268 0.0000 C 0 0 1.0020 -5.8387 0.0000 O 0 0 0.0000 -0.7090 0.0000 C 0 0 -1.2953 -1.4862 0.0000 C 0 0 -2.6043 -0.7090 0.0000 C 0 0 -4.0359 -1.2135 0.0000 O 0 0 -4.9222 0.0000 0.0000 C 0 0 -4.0359 1.2135 0.0000 O 0 0 -2.6043 0.7226 0.0000 C 0 0 -1.2953 1.4998 0.0000 C 0 0 0.0000 0.7226 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 5 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 2 0 14 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 23 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 21 1 0 32 33 1 0 19 34 1 0 34 35 2 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 36 2 0 40 41 1 0 41 42 2 0 42 12 1 0 42 34 1 0 M END > COc1cc(cc(OC)c1O)C2C3C(COC3=O)C(OC4OC5COC(C)OC5C(O)C4O)c6cc7OCOc7cc26 > 33419-42-0 > CCRIS > 0 > . > GUPTA,RS, BROMKE,A, BRYANT,DW, GUPTA,R, SINGH,B AND MCCALLA,DR,ETOPOSIDE (VP16) AND TENIPOSIDE (VM26) NOVEL ANTICANCER DRUGS, STRONGLYMUTAGENIC IN > 0 > 1 > 0 > 0 > 588.55658 > CV4 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > OC(=O)CC(=CC(=O)O)C(=O)O > 499-12-7 > CCRIS > 0 > ACONITATT > ANDERSEN,PH AND JENSEN,NJ, MUTAGENIC INVESTIGATION OF FLAVORINGS:DIMETHYL SUCCINATE, ETHYL PYRUVATE AND ACONITIC ACID ARE NEGATIVE IN THESALMONELLA/ MAMMALIAN-MICROSOME TEST, FOOD. ADDIT. CONTAM. 1(3) :283-288,1984 > 0 > 0 > 0 > 0 > 174.10824 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 1 0 M END > OC1C=Cc2cccnc2C1O > 130536-40-2 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 0 > 163.17326 > CV4 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -6.5052 1.7547 0.0000 O 0 0 -5.4597 1.1658 0.0000 C 0 0 -5.4597 -0.2914 0.0000 C 0 0 -4.1773 -1.0298 0.0000 C 0 0 -2.8950 -0.2914 0.0000 C 0 0 -1.5349 0.5440 0.0000 O 0 0 -2.8950 1.2046 0.0000 C 0 0 -4.1773 1.9429 0.0000 C 0 0 -4.1908 3.1429 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 2 1 0 8 9 1 0 M END > OC1C=CC2OC2C1O > 95840-05-4 > CCRIS > 1 > . > GLATT,H, PADYKULA,R, BERCHTOLD,GA, LUDEWIG,G, PLATT,KL, KLEIN,J ANDOESCH,F, MULTIPLE ACTIVATION PATHWAYS OF BENZENE LEADING TO PRODUCTS WITHVARYING GENOTOXIC CHARACTERISTICS, ENVIRON. HEALTH PERSPECT. 82:81-89,1989 > 0 > 0 > 0 > 1 > 128.12592 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.2065 0.3937 0.0000 C 0 0 -1.5316 -0.5985 0.0000 C 0 0 -2.0995 -1.6556 0.0000 C 0 0 -0.2641 -1.5492 0.0000 C 0 0 0.3873 -0.5457 0.0000 C 0 0 0.1232 0.5281 0.0000 C 0 0 -1.0563 0.8978 0.0000 C 0 0 -1.7462 1.8796 0.0000 C 0 0 0.5633 0.8978 0.0000 C 0 0 1.5452 1.5877 0.0000 O 0 0 1.0386 -0.6338 0.0000 C 0 0 2.2386 -0.6338 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 4 1 0 11 12 2 0 M END > CC1(C)C2CCC1(C)C(=O)C2=O > 10373-78-1 > CCRIS > 0 > . > GOMES-CARNEIRO,MR, FELZENSZWALB,I AND PAUMGARTTEN,FJR, MUTAGENICITYTESTING OF (+/-)-CAMPHOR, 1,8-CINEOLE, CITRAL, CITRONELLAL, (-)-MENTHOL ANDTERPINEOL WITH THE SALMONELLA/MICROSOME ASSAY, MUTAT. RES. 416(1,2):129-136,1998 > 0 > 0 > 0 > 0 > 166.21696 > CV1 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 2.4694 -2.5190 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 3.7372 0.8244 0.0000 N 0 0 3.7372 -0.6045 0.0000 N 0 0 5.0387 -1.3529 0.0000 N 0 0 6.3375 -0.6009 0.0000 C 0 0 7.6387 -1.3489 0.0000 C 0 0 8.9379 -0.5992 0.0000 C 0 0 10.2368 -1.3494 0.0000 C 0 0 10.2366 -2.8494 0.0000 C 0 0 11.2757 -3.4496 0.0000 Cl 0 0 8.9374 -3.5992 0.0000 C 0 0 7.6385 -2.8490 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 3 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 2 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > Oc1c2nc3ccccc3c2nnn1N=Cc4ccc(Cl)cc4 > 135086-93-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 323.73649 > CV4 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 3.0163 -2.1439 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -1.5465 -1.4850 0.0000 C 0 0 -6.5574 0.2265 0.0000 O 0 0 -7.4722 -0.9633 0.0000 C 0 0 -7.0137 -2.0723 0.0000 O 0 0 -8.9601 -0.7669 0.0000 C 0 0 -9.8749 -1.9567 0.0000 C 0 0 -11.3628 -1.7603 0.0000 C 0 0 -12.2789 -2.9482 0.0000 C 0 0 -13.7656 -2.7489 0.0000 C 0 0 -14.3363 -1.3617 0.0000 C 0 0 -13.4204 -0.1738 0.0000 C 0 0 -11.9337 -0.3731 0.0000 C 0 0 -13.9886 1.2153 0.0000 N 0 0 -13.0704 2.4025 0.0000 C 0 0 -13.6386 3.7916 0.0000 C 0 0 -12.9045 4.7409 0.0000 Cl 0 0 -15.4753 1.4204 0.0000 C 0 0 -16.0420 2.8101 0.0000 C 0 0 -17.2307 2.9741 0.0000 Cl 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 6.2601 -0.1538 0.0000 O 0 0 4.1100 -1.2500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 5 1 0 14 9 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 3 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 27 31 1 0 31 32 1 0 32 33 1 0 6 34 1 0 34 2 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 2 1 0 M END > CC12CCC3C(CCC4CC(CCC34C)OC(=O)C=Cc5cccc(c5)N(CCCl)CCCl)C1CCC(=O)N2 > 147151-61-9 > CCRIS > 1 > . > VOUTSINAS,G, KAPPAS,A, DEMOPOULOS,NA AND CAMOUTSIS,C, MUTAGENICITY OFFOUR HOMO-AZA-STEROIDAL ESTERS OF M-N,N-BIS(2-CHLOROETHYL)AMINOCINNAMIC ACID INTHE AMES TEST, MUTAT. RES. 319(4):325-329, 1993 > 0 > 0 > 0 > 1 > 575.60936 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > CC(=O)C(Cl)Cl > 513-88-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 126.96926 > TRAIN $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 M END > CC(O)CN(CC(C)O)N=O > NOCAS_M35 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 162.18696 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.6279 2.6892 0.0000 O 0 0 -3.6202 1.4892 0.0000 S 0 0 -4.6557 0.8828 0.0000 O 0 0 -4.6632 2.0826 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 12 14 1 0 14 8 1 0 14 15 2 0 15 5 1 0 M END > OS(=O)(=O)c1ccc2NC(=O)C(=O)c2c1 > 80789-74-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 227.194 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 12 14 1 0 14 15 2 0 14 16 1 0 M END > CCCC(=O)OCc1cccc(c1)N(=O)O > 119613-13-7 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 225.24109 > CV1 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > CN(C)CCNC(=O)c1cccc2cc3ccccc3cc12 > 112022-05-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 292.37489 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 2 1 0 8 9 1 0 M END > CC1=C(Cl)C(=O)OC1O > 112309-61-2 > CCRIS > 1 > . > LALONDE,RT, COOK,GP, PERAKYLA,H AND BU,L, STRUCTURE-ACTIVITYRELATIONSHIPS OF BACTERIAL MUTAGENS RELATED TO3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)- FURANONE: AN EMPHASIS ON THE EFFECTOF STEPWISE RE MOVAL OF CHLORINE FROM THE DICHLOROMETHYL GROUP, CHEM. RES.TOXICOL. 4(5):540-545, 1991 > 0 > 1 > 0 > 1 > 148.54439 > CV5 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 N 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > c1ccc2c(c1)[nH]c3cnccc23 > 244-63-3 > EPA2 > 1 > NORHARMAN > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 168.19462 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > NC(CS)C(=O)O > NOCAS_M270 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 121.15818 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 11 4 1 0 M END > ON(=O)c1cccc(CCl)c1 > 619-23-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 173.59692 > CV4 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 -6.1987 10.3741 0.0000 C 0 0 -5.1622 9.7694 0.0000 C 0 0 -5.1681 8.2686 0.0000 N 0 0 -6.4694 7.5210 0.0000 C 0 0 -6.4728 6.3210 0.0000 C 0 0 -3.8717 7.5123 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.6288 3.1588 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 12 1 0 23 18 1 0 M END > CCN(CC)CCCC(C)Nc1cc(OC)cc2cccnc12 > NOCAS_M157 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 315.45306 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > CC(CC=O)c1ccc(cc1)C(C)(C)C > 80-54-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 204.308 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 4.7011 0.1733 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 6 1 0 21 22 2 0 22 9 1 0 22 17 1 0 M END > O=Nc1ccc2ccc3c4ccccc4cc5ccc1c2c35 > 120388-69-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 281.30744 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 C 0 0 0.0067 -7.2009 0.0000 Cl 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 3 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > CCc1nc(N)nc(N)c1c2ccc(Cl)cc2 > 58-14-0 > VITIC > 0 > PYRIMETHA;PYRIMESUD;PYRITHTAR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 248.71142 > TRAIN $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 M END > BrC(=Cc1ccccc1)C=O > 5443-49-2 > EPA1 > 1 > ALPHABROC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 211.05528 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.4393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 M END > COC(=O)CCCCC(=O)OC > 627-93-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 174.19436 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 4.7716 1.5467 0.0000 O 0 0 4.9383 0.3583 0.0000 S 0 0 6.0509 -0.0912 0.0000 O 0 0 5.8840 1.0970 0.0000 O 0 0 3.7550 -0.5649 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 24 1 0 24 9 1 0 24 25 2 0 25 12 1 0 25 20 1 0 M END > OS(=O)(=O)Oc1ccc2ccc3c4ccccc4cc5ccc1c2c35 > 61996-71-2 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > 1 > 0 > 1 > 348.37187 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -8.8299 -0.9266 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 18 20 1 0 M END > CN(C)c1ccc(cc1)C(=N)c2ccc(cc2)N(C)C > 2465-27-2 > VITIC > 1 > BENZOPHEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 267.36873 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 3 17 1 0 17 18 2 0 17 19 1 0 M END > Oc1c(cc(cc1N(=O)O)c2ccccc2)N(=O)O > 4097-53-4 > CCRIS > 1 > . > SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985 > 0 > 0 > 0 > 0 > 264.23407 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.2586 0.1953 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 6 19 2 0 19 2 1 0 M END > Oc1ccc2c(ccc3c4ccccc4ccc23)c1 > 65945-06-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28727 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5018 3.7420 0.0000 N 0 0 -7.5392 3.1388 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 M END > CC(C)(C)c1ccc(cc1)c2ccc(cc2)N=O > 279242-17-0 > CCRIS > 1 > . > HAACHK,T ERDINGER,L AND BOCHE,G, MUTAGENICITY IN SALMONELLATYPHIMURIUM TA98 AND TA100 OF NITROSO AND RESPECTIVE HYDROXYLAMINE COMPOUNDS,MUTAT. RES. 491(1-2):183-193, 2001 > 0 > 1 > 0 > 1 > 239.31228 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 2.9760 -1.9598 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 2 1 0 16 10 2 0 M END > Cc1cc2ncccc2c3nc(N)n(C)c13 > 77094-11-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 212.25048 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Clc1cc(Cl)nc(Cl)n1 > 3764-01-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 183.42314 > CV1 $$$$ SciTegic02060916132D 39 42 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -5.2109 0.7445 0.0000 N 0 0 -6.5121 1.4924 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -10.4083 3.7459 0.0000 N 0 0 -10.4064 4.9459 0.0000 O 0 0 -11.4486 3.1479 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 N 0 0 5.1872 3.7556 0.0000 C 0 0 5.1872 5.2557 0.0000 C 0 0 6.4863 6.0057 0.0000 C 0 0 7.7853 5.2557 0.0000 C 0 0 7.7853 3.7557 0.0000 C 0 0 6.4863 3.0057 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -3.9106 -1.4992 0.0000 S 0 0 -4.9503 -0.9000 0.0000 O 0 0 -3.9101 -2.6992 0.0000 O 0 0 -4.9495 -2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 3 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 20 29 1 0 29 30 1 0 29 31 2 0 31 2 1 0 31 17 1 0 19 32 1 0 32 33 2 0 32 34 2 0 32 35 1 0 15 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 M END > Nc1c(N=Nc2ccc(cc2)N(=O)O)c(cc3cc(c(N=Nc4ccccc4)c(O)c13)S(=O)(=O)O)S(=O)(=O)O > 1064-48-8 > EPA1 > 1 > DR0002925 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 574.54311 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CCOc1ccccc1N(=O)O > 610-67-3 > CCRIS > 1 > . > SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986 > 0 > 0 > 0 > 0 > 169.17784 > CV3 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > N1C2C1c3cc4ccccc4cc3c5ccccc25 > 71382-44-0 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 243.30252 > CV5 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -3.0804 -0.5737 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 M END > C=CC1CO1 > NOCAS_M159 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 70.08983 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 M END > S=C(NC1CCCCC1)NC2CCCCC2 > 1212-29-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 240.40806 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 14.0368 -2.4174 0.0000 C 0 0 12.9965 -3.0156 0.0000 C 0 0 11.6976 -2.2637 0.0000 N 0 0 11.6967 -0.7629 0.0000 C 0 0 10.6575 -0.1628 0.0000 C 0 0 10.3966 -3.0118 0.0000 C 0 0 9.0977 -2.2599 0.0000 C 0 0 7.7988 -1.5080 0.0000 C 0 0 6.4999 -0.7561 0.0000 C 0 0 5.1988 -1.5042 0.0000 O 0 0 3.8999 -0.7523 0.0000 C 0 0 3.9016 0.4477 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5999 -0.3004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5996 -3.0013 0.0000 C 0 0 1.3010 -3.7520 0.0000 C 0 0 1.3018 -5.2520 0.0000 C 0 0 2.6012 -6.0013 0.0000 C 0 0 3.8998 -5.2506 0.0000 C 0 0 3.8990 -3.7506 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 3 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 13 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c2ccccc2 > 5633-20-5 > CCRIS > 0 > OXYBUTYNI;OXYBUTHCL > IWATA,T, KUNIBA,S, YAMAGUCHI,K, ARIGA,F AND HIRAMATSU,Y, MUTAGENICITYTESTS ON OXYBUTYNIN HYDROCHLORIDE, YAKURI TO CHIRYO 13(11):6637-6643,1985 > 1 > 0 > 0 > 0 > TRAIN > 357.48644 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 5.3028 -4.5970 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.0244 4.0756 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 N 0 0 -3.6251 -2.6919 0.0000 O 0 0 -4.6549 -0.8867 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 6 1 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CCC(=O)N=C1SN(C(=O)CC)c2ccc(cc12)N(=O)O > 106532-61-0 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 309.3409 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 0.0000 3.0008 0.0000 S 0 0 1.0388 3.6015 0.0000 O 0 0 -1.0394 3.6005 0.0000 O 0 0 -0.0006 4.2008 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 M END > Nc1cc(ccc1O)S(=O)(=O)O > 98-37-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 189.18908 $$$$ SciTegic02060916132D 38 38 0 0 0 0 999 V2000 15.5563 -25.2421 0.0000 C 0 0 15.5580 -24.0422 0.0000 C 0 0 14.2598 -23.2891 0.0000 C 0 0 14.2619 -21.7882 0.0000 C 0 0 12.9637 -21.0352 0.0000 C 0 0 12.9658 -19.5343 0.0000 C 0 0 11.6676 -18.7813 0.0000 C 0 0 11.6698 -17.2804 0.0000 C 0 0 10.3716 -16.5273 0.0000 C 0 0 10.3737 -15.0265 0.0000 C 0 0 9.0755 -14.2734 0.0000 C 0 0 9.0776 -12.7726 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 0.0000 3.0008 0.0000 C 0 0 1.0388 3.6015 0.0000 C 0 0 -1.0394 3.6005 0.0000 C 0 0 -0.0006 4.2008 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 27 29 1 0 29 30 2 0 30 24 1 0 29 31 1 0 31 32 1 0 31 33 1 0 31 34 1 0 26 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 M END > CCCCCCCCCCCCCCCCCCOC(=O)CCc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C > 2082-79-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 530.86498 > CV3 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.2688 -5.8520 0.0000 O 0 0 -2.6078 -5.9988 0.0000 N 0 0 -2.6109 -7.4996 0.0000 C 0 0 -1.3118 -8.2497 0.0000 C 0 0 -1.3119 -9.7497 0.0000 C 0 0 -2.6109 -10.4997 0.0000 C 0 0 -3.9100 -9.7497 0.0000 C 0 0 -3.9099 -8.2497 0.0000 C 0 0 -5.2112 -7.5019 0.0000 C 0 0 -6.2496 -8.1034 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 C 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 1 0 7 24 1 0 24 25 1 0 24 26 1 0 24 27 1 0 M END > CCOc1ccc(cc1NC(=O)C(=O)Nc2ccccc2CC)C(C)(C)C > 35001-52-6 > CCRIS > 0 > . > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 368.46931 > CV3 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 2.3394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 2 0 M END > ON=C > 75-17-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 45.04062 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 Cl 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 M END > Oc1c(Cl)cc(Cl)c2cccnc12 > 773-76-2 > EPA1 > 0 > CHLOROXIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 214.04809 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 C 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2889 -4.9699 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 N 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 2 1 0 13 9 1 0 4 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > Nc1nc(c(CCO)c2ncnn12)c3ccccc3 > 95186-19-9 > CCRIS > 0 > SC-36741 > OSHIRO,Y, PIPER,CE, GARRIOTT,ML, BALWIERZ,PS, SOELTER,SG ANDROHRBACHER,E, GENETIC TOXICOLOGY STUDIES WITH A TUMOR PROMOTER, J. APPL.TOXICOL. 13(2): 91-101, 1993 > 0 > 0 > 0 > 0 > 255.27521 > CV2 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -9.0994 -0.4613 0.0000 Br 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -11.4377 3.5886 0.0000 Br 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -6.7612 3.5888 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 6 20 1 0 20 21 1 0 20 22 2 0 22 2 1 0 M END > Brc1cc(Br)c(OCCOc2c(Br)cc(Br)cc2Br)c(Br)c1 > 37853-59-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 687.63612 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -3.0968 2.7204 0.0000 C 0 0 -1.9300 2.4400 0.0000 C 0 0 -0.9853 3.6685 0.0000 C 0 0 0.1946 3.4497 0.0000 Cl 0 0 -1.3854 4.7998 0.0000 Cl 0 0 -1.3300 1.2300 0.0000 C 0 0 -0.1600 0.5600 0.0000 C 0 0 0.8771 1.1637 0.0000 Cl 0 0 -0.1600 -0.7800 0.0000 C 0 0 0.4345 -1.8224 0.0000 Cl 0 0 -1.3300 -0.1100 0.0000 C 0 0 -1.3557 -1.5999 0.0000 C 0 0 -0.3259 -2.2160 0.0000 Cl 0 0 -2.4040 -2.1840 0.0000 Cl 0 0 -2.5000 -0.7800 0.0000 C 0 0 -3.0979 -1.8205 0.0000 Cl 0 0 -2.5000 0.5600 0.0000 C 0 0 -3.5405 1.1579 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 2 1 0 11 12 1 0 12 13 1 0 12 14 1 0 11 15 1 0 15 16 1 0 15 17 1 0 17 6 1 0 17 18 1 0 M END > CC1(C(Cl)Cl)C2C(Cl)C(Cl)C1(C(Cl)Cl)C(Cl)C2Cl > 142534-71-2 > CCRIS > 0 > . > STEINBERG,M, KINOSHITA,FK AND BALLANTYNE,M,MUTAGENICITY STUDIES WITHTOXAPHENE CONGENERS, ORGANOHALOGEN COMPD. 35(ANALYSIS, CHLORINATED BORNANES,CHIRAL CONTAMINANTS, POLYMER ADDITIVES AND MONOMERS):243 -246, 1998 > 0 > 0 > 0 > 1 > 413.81039 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 N 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc2ccc3ccccc3c2n1 > 67410-22-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 194.2319 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 Cl 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1.1470 -3.3397 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 3 1 0 8 9 1 0 7 10 1 0 2 11 1 0 M END > ClC(=C1OC(=O)C(=C1Cl)Cl)Cl > 31555-54-1 > CCRIS > 1 > . > SMEDS,A, FRANZEN,R AND KRONBERG,L, OCCURRENCE OF SOME CHLORINATED ENOLLACTONES AND CYCLOPENTENE-1,3-DIONES IN CHLORINE-TREATED WATERS, ENVIRON. SCI.TECHNOL. 29(9):1839-1844, 1995 > 0 > 1 > 0 > 1 > 233.8643 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -1.0500 1.8700 0.0000 C 0 0 -1.0500 0.6700 0.0000 C 0 0 -2.1900 1.3900 0.0000 C 0 0 -3.3400 0.6700 0.0000 C 0 0 -3.3400 -0.9100 0.0000 C 0 0 -2.1900 -1.6300 0.0000 C 0 0 -1.2181 -2.3339 0.0000 C 0 0 -1.0500 -0.9100 0.0000 C 0 0 0.0900 -1.6300 0.0000 C 0 0 1.2300 -0.9100 0.0000 C 0 0 1.2300 0.6700 0.0000 C 0 0 2.3800 1.3900 0.0000 C 0 0 2.3800 2.9000 0.0000 C 0 0 1.2300 3.6900 0.0000 C 0 0 0.0900 2.9000 0.0000 C 0 0 0.0900 1.3900 0.0000 C 0 0 4.0400 1.3900 0.0000 C 0 0 5.2400 1.3900 0.0000 C 0 0 3.2700 -0.1200 0.0000 C 0 0 -3.5209 -2.4650 0.0000 C 0 0 -4.5407 -1.8326 0.0000 O 0 0 -3.5590 -3.6644 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 2 1 0 16 11 1 0 13 17 1 0 17 18 2 0 17 19 1 0 19 11 1 0 6 20 1 0 20 21 2 0 20 22 1 0 M END > CC12CCCC(C)(C1CCC34CC(CCC23)C(=C)C4)C(=O)O > 6730-83-2 > CCRIS > 0 > . > PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) A ND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986 > 0 > 0 > 0 > 0 > 302.451 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6202 -1.4892 0.0000 C 0 0 -4.6635 -2.0821 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 9 12 1 0 12 13 3 0 M END > Cn1c(N)nc2ccc(cc12)C#N > 141691-42-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 172.18661 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 3 0 M END > Oc1c(Br)cc(cc1Br)C#N > 1689-84-5 > EPA1 > 0 > BROMINAL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 276.91282 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 M END > CC(C)N(N)C(C)C > 921-14-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 116.20464 > CV1 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -7.5498 0.9273 0.0000 C 0 0 -6.5065 1.5203 0.0000 C 0 0 -5.2125 0.7617 0.0000 C 0 0 -3.9086 1.5029 0.0000 N 0 0 -3.8985 3.0029 0.0000 C 0 0 -5.1925 3.7616 0.0000 C 0 0 -6.4965 3.0203 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 F 0 0 1.2964 2.9980 0.0000 C 0 0 2.0444 4.2069 0.0000 C 0 0 0.5444 4.2044 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 17 19 1 0 19 10 2 0 19 20 1 0 20 21 1 0 20 22 2 0 22 8 1 0 22 23 1 0 11 24 1 0 24 25 1 0 25 26 1 0 26 24 1 0 M END > CC1CN(CCN1)c2cc3N(C=C(C(=O)O)C(=O)c3c(C)c2F)C4CC4 > 119914-60-2 > CCRIS > 0 > OPC-17116 > TAKAHASHI,N, SHIBAHARA,T, KANEKO,E, ITOH,T, SHIRAGIKU,T, AWOGI,T ANDSHIBUYA, T, GENOTOXICITY STUDIES OF GREPAFLOXACIN, YAKURI TO CHIRYO22(11):4567-4577, 1994 > 0 > 1 > 0 > 1 > 359.39468 > CV4 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 0.0000 -2.2607 0.0000 C 0 0 0.0000 -1.0607 0.0000 C 0 0 1.0607 0.0000 0.0000 C 0 0 0.0000 1.0607 0.0000 C 0 0 0.0000 2.2607 0.0000 O 0 0 -1.0607 0.0000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 2 1 0 M END > C=C1CC(=O)O1 > 674-82-8 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 1 > 84.07336 > CV2 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -8.8299 -0.9266 0.0000 O 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 O 0 0 -6.7379 -3.6166 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 8 21 1 0 21 22 2 0 22 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(cc2)N(O)C(=O)C)cc1 > 172374-58-2 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 0 > 0 > 1 > 300.30923 > CV2 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 M END > CCCCC(CC)COCCCN > NOCAS_M452 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 187.3223 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 2.6408 0.8581 0.0000 C 0 0 3.8950 0.0676 0.0000 N 0 0 5.0358 1.0415 0.0000 C 0 0 5.4351 -0.3914 0.0000 C 0 0 4.6092 -1.2620 0.0000 O 0 0 6.0430 2.1366 0.0000 C 0 0 7.2100 1.8571 0.0000 O 0 0 4.4621 2.4275 0.0000 C 0 0 2.9667 2.3101 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 7 9 1 0 3 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 12 17 1 0 17 18 1 0 18 10 1 0 M END > Cn1c(ncc1N(=O)O)C2NC(CO)(CO)CO2 > NOCAS_M299 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 260.24714 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 C 0 0 1.6332 -2.2426 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.3548 0.7651 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -2.8218 -2.1229 0.0000 O 0 0 -1.0157 -3.6164 0.0000 N 0 0 0.1779 -3.7398 0.0000 C 0 0 -1.8953 -4.8324 0.0000 N 0 0 -1.4057 -5.9280 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 1 0 8 3 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 M END > CNc1ncn(C)c1C(=O)N(C)N=O > 145439-03-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 197.19454 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 1.3000 1.9500 0.0000 C 0 0 1.3000 -0.4500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > C[Si](C)(C)O > 1066-40-6 > CCRIS > 0 > . > ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988 > 0 > -1 > 0 > 0 > 90.1964 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > Oc1cc(ccc1N(=O)O)N(=O)O > 329-71-5 > CCRIS > 1 > DR0001214 > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 188.13812 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0067 7.2009 0.0000 N 0 0 -1.3026 5.2488 0.0000 C 0 0 -2.6051 5.9945 0.0000 O 0 0 -3.6425 5.3913 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 15 18 2 0 18 10 1 0 M END > COc1cc(ccc1N)c2ccc(N)c(OC)c2 > 119-90-4 > VITIC > 1 > DIANISIDI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 244.28903 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > CCOc1ccc(N)cc1N > 5862-77-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 152.19368 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.1105 -4.4061 0.0000 O 0 0 -2.1451 -3.7981 0.0000 N 0 0 -3.1887 -4.3905 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4500 -3.7982 0.0000 N 0 0 1.4865 -4.4029 0.0000 O 0 0 -0.5918 -4.3937 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 8 1 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1cccc2c3ccccc3cc(c12)N(=O)O > 159092-68-9 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25608 > CV5 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -4.3975 1.2905 0.0000 C 0 0 -4.3975 0.0905 0.0000 C 0 0 -5.5738 0.7963 0.0000 C 0 0 -6.7501 0.0905 0.0000 C 0 0 -6.7501 -1.2487 0.0000 C 0 0 -5.5738 -1.9183 0.0000 C 0 0 -4.5199 -2.4921 0.0000 C 0 0 -4.3975 -1.2487 0.0000 C 0 0 -3.2212 -1.9183 0.0000 C 0 0 -2.0268 -1.2487 0.0000 C 0 0 -2.0268 0.0905 0.0000 C 0 0 -0.8505 0.7963 0.0000 C 0 0 -0.8505 2.1535 0.0000 C 0 0 -1.4568 1.1179 0.0000 O 0 0 -2.0268 2.8231 0.0000 C 0 0 -3.2212 2.1535 0.0000 C 0 0 -3.2212 0.7963 0.0000 C 0 0 1.0134 1.0315 0.0000 C 0 0 2.1658 1.3662 0.0000 C 0 0 0.0000 -0.9953 0.0000 C 0 0 0.3634 -2.1390 0.0000 O 0 0 -6.8737 -2.6258 0.0000 C 0 0 -7.9132 -2.0262 0.0000 O 0 0 -6.8736 -3.8258 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 17 11 1 0 13 18 1 0 18 19 2 0 18 20 1 0 20 11 1 0 20 21 2 0 6 22 1 0 22 23 2 0 22 24 1 0 M END > CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4=O)C(=O)O > 106428-28-8 > CCRIS > 1 > . > COMPADRE,CM, HUSSAIN,RA, NANAYAKKARA,NPD, PEZZUTO,JM AND KINGHORN,AD,MASS SPECTRAL ANALYSIS OF SOME DERIVATIVES AND IN VITRO METABOLITES OF STEVIOL,THE AGLYCONE OF THE NATURAL SWEETENERS, STEVIOSIDE, REBAUDIOSIDE A, ANDRUBUSOSIDE, BIOMED. ENVIRON. MASS SPECTROM. 15(4):211-222, 1988 > 0 > 0 > 0 > 0 > 332.43391 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.3778 2.4403 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 N 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2nc3ccncc3cc12 > 157730-36-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 199.21195 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 N 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > c1ccc(nc1)c2cccnc2 > 581-50-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 156.18391 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.5796 7.2269 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 N 0 0 0.2917 -0.7475 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -3.6168 1.4950 0.0000 C 0 0 -4.9144 0.7421 0.0000 C 0 0 -6.2151 1.4892 0.0000 C 0 0 -6.2185 2.9892 0.0000 C 0 0 -4.9211 3.7421 0.0000 C 0 0 -3.6204 2.9950 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 11 1 0 7 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CCOCCc1c(nc(N)n2ncnc12)c3ccccc3 > 88133-11-3 > EPA1 > 0 > BEMITRADI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 283.32838 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8969 -0.4545 0.0000 C 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.2387 0.8917 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 8 14 1 0 14 15 2 0 15 5 1 0 M END > COC(=O)c1ccc(CN(C)N=O)cc1 > 98736-51-7 > CCRIS > 0 > . > SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986 > 0 > 1 > 0 > 1 > 208.21388 > CV2 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2925 -3.7494 0.0000 N 0 0 0.2552 -3.1461 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 5.1972 -1.5121 0.0000 C 0 0 6.4998 -0.7667 0.0000 C 0 0 7.5371 -1.3699 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CCOC(=O)N(N=O)C(CCC=O)c1cccnc1 > 107759-11-5 > CCRIS > 1 > . > HECHT,SS AND LIN,D, COMPARATIVE MUTAGENICITY OF4-(CARBETHOXYNITROSAMINO)-4- (3-PYRIDYL)BUTANAL AND4-(CARBETHOXYNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE, MODEL COMPOUNDS FORALPHA-HYDROXYLATION OF N'-NITRO SONORNICOTINE, CARCINOGENESIS 7(4):611-614,1986 > 0 > 1 > 0 > 1 > 265.2652 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 2 0 3 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CN1C(CCC1=O)c2cccnc2 > 486-56-6 > CCRIS > 0 > . > DOOLITTLE,DJ, WINEGAR,R, LEE,CK, CALDWELL,WS, HAYES,AW ANDDEBETHIZY,JD, THE GENOTOXIC POTENTIAL OF NICOTINE AND ITS MAJOR METABOLITES,MUTAT. RES. 344(3,4):95-102, 1995 > 1 > 0 > 0 > 0 > TRAIN > 176.21507 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2964 2.9981 0.0000 S 0 0 2.3353 3.5988 0.0000 O 0 0 0.2570 3.5978 0.0000 O 0 0 1.2959 4.1981 0.0000 O 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 4 16 1 0 16 17 2 0 16 18 2 0 16 19 1 0 M END > Nc1cc(c2cccc(c2c1)S(=O)(=O)O)S(=O)(=O)O > 14170-43-5 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 1 > 0 > 0 > 303.31156 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > OC(=O)CCC(=O)O > 150-90-3 > EPA1 > 0 > AMINOTSUC;DR9501565;BERNAMINE;SUCCINCAL;FESUCCINA;LISUCCINA;SUCCINANA;SUCCINABI;SUCCINATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 118.08804 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Nc1cc(Cl)c(Cl)c(Cl)c1 > 634-91-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 196.46166 > CV4 $$$$ SciTegic02060916132D 26 27 0 0 0 0 999 V2000 14.0368 -2.4174 0.0000 C 0 0 12.9965 -3.0156 0.0000 C 0 0 11.6976 -2.2637 0.0000 N 0 0 10.3966 -3.0118 0.0000 C 0 0 9.0977 -2.2599 0.0000 C 0 0 7.7988 -1.5080 0.0000 C 0 0 6.4999 -0.7561 0.0000 C 0 0 7.5399 -0.1575 0.0000 C 0 0 6.5016 0.4439 0.0000 C 0 0 5.1988 -1.5042 0.0000 O 0 0 3.8999 -0.7523 0.0000 C 0 0 3.9016 0.4477 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5999 -0.3004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5996 -3.0013 0.0000 C 0 0 1.3010 -3.7520 0.0000 C 0 0 1.3018 -5.2520 0.0000 C 0 0 2.6012 -6.0013 0.0000 C 0 0 3.8998 -5.2506 0.0000 C 0 0 3.8990 -3.7506 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 3 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 13 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CCNCC#CC(C)(C)OC(=O)C(O)(C1CCCCC1)c2ccccc2 > 129927-37-3 > CCRIS > 0 > DR9702110 > TAMURA,H, YAMASHITA,Y, KITAYAMA,E, IWAKURA,K, WATANABE,M AND SUMI,N,MUTAGENICITY STUDIES OF RCC-36, THE ACTIVE METABOLITE OF(+/-)-4-DIETHYLAMINO-1,1-DIMETHYLBUT-2-YN-1-YL2-CYCLOHEXYL-2-HYDROXY-2-PHENY LACETATE MONOHYDROCHLORIDE MONOHYDRATE (NS-21), ANOVEL DRUG FOR URINARY FREQUENCY AND INCONTINENCE, J. TOXICOL. SCI.22(SUPPL.1):263-274, 1997 > 0 > 0 > 0 > 0 > 357.48644 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 2 1 0 M END > CN1CCN(C)CC1 > 106-58-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 114.18876 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 5 1 0 M END > NC(=NO)c1cc(O)c(O)c(O)c1 > 95933-74-7 > CCRIS > 1 > . > MIADOKOVA,E, MACAKOVA,K, PODSTAVKOVA,S AND VLECK,D, GENOTOXICPROPERTIES OF THE NEWLY SYNTHESIZED ANTINEOPLASTIC AGENTS AMIDOX, DIDOX ANDTRIMIDOX, PHARMAZIE 52(7):540-544, 1997 > 0 > 0 > 0 > 0 > 184.14942 > CV3 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.3394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 M END > CNC > 124-40-3 > VITIC > 0 > DIMEAMINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 45.08368 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Cc1c(Br)c(Br)c(Br)c(Br)c1Br > 87-83-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 486.61871 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 O 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 5.0356 -1.3582 0.0000 N 0 0 5.0337 -2.5582 0.0000 O 0 0 6.0760 -0.7603 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > OC1c2ccccc2c3ccc(cc13)N(=O)O > NOCAS_M44 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 229.23134 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 M END > OCCCN=N > 98114-61-5 > CCRIS > 1 > . > UKAWA-ISHIKAWA,S, SAWADA,A, KASUYA,A AND MOCHIZUKI,M, MUTAGENICITY OFISOMERIC ALKANEDIAZOTATES, PRECURSORS FOR ULTIMATE ALKYLATING SPECIES OFCARCINOGENIC N-NITROSO COMPOUNDS, MUTAT. RES. 412(1):99-107 , 1998 > 0 > 0 > 0 > 0 > 88.10842 > CV4 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 M END > CC=O > 75-07-0 > VITIC > 0 > ACETALDEH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 44.05256 > TRAIN $$$$ SciTegic02060916132D 31 30 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 2.8608 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 5.2000 0.0000 0.0000 C 0 0 4.1608 -0.6002 0.0000 F 0 0 5.2000 -1.2000 0.0000 F 0 0 6.5000 0.7500 0.0000 C 0 0 5.4608 1.3502 0.0000 F 0 0 6.5000 1.9500 0.0000 F 0 0 7.7999 0.0000 0.0000 C 0 0 6.7608 -0.6002 0.0000 F 0 0 7.7999 -1.2000 0.0000 F 0 0 9.0999 0.7500 0.0000 C 0 0 8.0608 1.3502 0.0000 F 0 0 9.0999 1.9500 0.0000 F 0 0 10.3999 0.0000 0.0000 C 0 0 9.3608 -0.6002 0.0000 F 0 0 10.3999 -1.2000 0.0000 F 0 0 11.6999 0.7500 0.0000 C 0 0 10.6608 1.3502 0.0000 F 0 0 11.6999 1.9500 0.0000 F 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 F 0 0 14.0390 -0.6002 0.0000 F 0 0 12.9999 -1.2000 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 22 23 1 0 22 24 1 0 22 25 1 0 25 26 1 0 25 27 1 0 25 28 1 0 28 29 1 0 28 30 1 0 28 31 1 0 M END > OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F > 335-76-2 > EPA1 > 0 > PERFLDETE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 514.0834 > CV3 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 3.2889 -2.9638 0.0000 O 0 0 1.8032 -3.1233 0.0000 C 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5085 -1.7165 0.0000 C 0 0 -2.3518 -3.2083 0.0000 C 0 0 -0.9815 -3.8184 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 4 1 0 21 16 1 0 M END > O1C2C1c3cc4cc5ccccc5cc4c6cccc2c36 > 93673-34-8 > CCRIS > 1 > . > BARTCZAK,AW, SANGAIAH,R, BALL,LM, WARREN,SH AND GOLD,A, SYNTHESIS ANDBACTERIAL MUTAGENICITY OF THE CYCLOPENTA OXIDES OF THE FOUR CYCLOPENTA-FUSEDISOMERS OF BENZANTHRACENE, MUTAGENESIS 2(2):101-105, 19 87 > 0 > 1 > 0 > 1 > 268.30867 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 3 0 M END > OCC#C > 107-19-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 56.06325 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0246 0.0892 0.0000 O 0 0 -5.2274 -0.8077 0.0000 N 0 0 -5.6058 -1.9465 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 5.0673 1.4206 0.0000 N 0 0 5.8067 0.4754 0.0000 O 0 0 5.5166 2.5333 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 6 2 0 18 19 1 0 19 9 1 0 19 13 2 0 11 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cc2CCc3cc(cc4CCc(c1)c2c34)N(=O)O > 117929-13-2 > CCRIS > 1 > . > HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTI TUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988 > 0 > 0 > 0 > 0 > 300.30924 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 M END > OCCCCN(CCO)N=O > 62018-89-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 162.18695 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 7.8643 -6.6786 0.0000 O 0 0 6.7692 -7.1692 0.0000 N 0 0 6.6468 -8.3629 0.0000 O 0 0 5.5553 -6.2909 0.0000 C 0 0 5.5493 -4.7909 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.2441 -5.5502 0.0000 C 0 0 4.1306 -6.7602 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 2 0 17 12 1 0 6 18 2 0 18 19 1 0 19 4 2 0 M END > ON(=O)c1oc(C=Nc2snc3ccccc23)cc1 > 60878-02-6 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 275.28316 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 O 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 N 0 0 5.1894 -6.0109 0.0000 N 0 0 6.2274 -6.6130 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 3 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > OCC(CN=N#N)Cc1ccccc1 > 173216-45-0 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 191.22971 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 Br 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Brc1ccc2C3CCCCC3C=Cc2c1 > 118326-90-2 > CCRIS > 0 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 0 > 263.1729 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 N 0 0 -1.2135 0.3943 0.0000 S 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 2 2 0 M END > Cc1cc(N)sn1 > 52547-00-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 114.16883 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 M END > CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1 > 330-55-2 > GENETOX > 1 > LINURON > CANCER RES 36:4525-4529,1976 > 0 > 0 > 0 > 0 > 249.0939 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 7.8003 -1.4887 0.0000 N 0 0 8.8408 -2.0865 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 8 1 0 14 15 2 0 M END > OC(CN=N#N)CN1C=CC(=O)NC1=O > 87009-12-9 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 211.17806 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 O 0 0 3.8999 -0.7576 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 3 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > O=NN(c1ccccc1)c2ccccc2 > 86-30-6 > VITIC > 0 > NITROSPHA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 198.2206 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 0.9987 2.7921 0.0000 S 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 S 0 0 1.7333 -0.7256 0.0000 S 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 N 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -0.2419 0.7054 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 9 5 1 0 M END > S=C1SSC2=NCCN12 > 33813-20-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 176.28296 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.8920 -4.9577 0.0000 C 0 0 3.8934 -3.7577 0.0000 O 0 0 2.5949 -3.0050 0.0000 C 0 0 1.5548 -3.6035 0.0000 O 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > COC(=O)C(C1CCCCN1)c2ccccc2 > NOCAS_M347 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 233.30616 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.3200 0.7861 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 5 10 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc(CC2CO2)cc1 > 18458-01-0 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 148.20167 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8552 -0.6517 0.0000 O 0 0 1.6852 -0.3846 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 M END > O=C1CCCCCN1 > 105-60-2 > VITIC > 0 > CAPROLACT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 113.15763 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2c3cccnc3ccc12 > 76180-96-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 198.2239 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 M END > CC(O)CN(C)N=O > NOCAS_M16 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 118.13439 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 4.2708 -0.9766 0.0000 N 0 0 5.4017 -0.5752 0.0000 O 0 0 4.0533 -2.1567 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 12 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1cc2cccc3ccc4c(ccc1c4c23)N(=O)O > 91254-96-5 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 265.26344 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 1.6852 -0.3846 0.0000 O 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1.5000 -2.8577 0.0000 C 0 0 3.0000 -2.8577 0.0000 C 0 0 3.7500 -4.1567 0.0000 C 0 0 5.2500 -4.1567 0.0000 C 0 0 6.0000 -5.4558 0.0000 C 0 0 5.2500 -6.7548 0.0000 C 0 0 3.7500 -6.7548 0.0000 C 0 0 3.0000 -5.4557 0.0000 C 0 0 1.5000 -5.4557 0.0000 C 0 0 0.7500 -4.1567 0.0000 C 0 0 -0.7500 -4.1567 0.0000 C 0 0 -1.5000 -5.4558 0.0000 C 0 0 -3.0000 -5.4558 0.0000 C 0 0 -3.7500 -4.1567 0.0000 C 0 0 -3.0000 -2.8577 0.0000 C 0 0 -1.5000 -2.8577 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 1 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 6 1 0 23 18 1 0 M END > O1C=CC=Cc2c1c3cc4ccccc4cc3c5ccccc25 > 115085-17-1 > CCRIS > 1 > . > KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990 > 0 > 1 > 0 > 0 > 294.34596 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 5.0406 2.7727 0.0000 O 0 0 5.0387 1.5727 0.0000 C 0 0 6.0772 0.9715 0.0000 O 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 N 0 0 2.4684 -2.8198 0.0000 C 0 0 3.7672 -3.5709 0.0000 C 0 0 3.7663 -5.0709 0.0000 C 0 0 2.4668 -5.8201 0.0000 C 0 0 1.1682 -5.0693 0.0000 C 0 0 1.1691 -3.5693 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 7 15 1 0 15 16 1 0 16 4 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > OC(=O)C1Cc2c([nH]c3ccccc23)C(N1)c4ccccc4 > 82789-18-2 > CCRIS > 0 > . > PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992 > 0 > 0 > 0 > 0 > 292.33184 > CV1 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7907 -1.5158 0.0000 N 0 0 -9.0919 -0.7681 0.0000 C 0 0 -10.1303 -1.3695 0.0000 O 0 0 -9.0940 0.4319 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1862 -2.7091 0.0000 Cl 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 1 0 18 20 2 0 20 10 1 0 8 21 1 0 21 22 2 0 22 5 1 0 22 23 1 0 M END > CC(=O)Nc1ccc(Cc2ccc(NC(=O)C)c(Cl)c2)cc1Cl > 91575-29-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 351.22714 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Cl 0 0 6.5000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 6 9 1 0 M END > ClCCOCC(=CCl)Cl > 84987-77-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 189.46748 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > O=Cc1cccc(c1)c2ccccc2 > 1204-60-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 182.2179 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 5 1 0 11 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > CC(O)Cc1cc(N)cc(c1N)N(=O)O > 104535-31-1 > CCRIS > 0 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 213.23369 > CV4 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 O 0 0 5.2003 -1.4932 0.0000 N 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 S 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 S 0 0 -1.3070 -5.2502 0.0000 N 0 0 -2.6078 -5.9988 0.0000 C 0 0 -3.6460 -5.3970 0.0000 O 0 0 -2.6109 -7.4996 0.0000 O 0 0 -3.6510 -8.0981 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC > 23564-05-8 > EPA1 > 1 > THIOPHAME > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 342.39395 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 O 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 M END > COC(=O)CC(=O)OC > 108-59-8 > CCRIS > 0 > MEMALONAT > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND H EALTH LAW, (SUPPL. 2),2000 > 0 > 0 > 0 > 0 > 132.11462 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Nc1cc(Cl)ccc1O > 95-85-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 143.57094 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 -1.2033 0.0000 S 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 4 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 M END > Cc1cc2nc(N)sc2cc1C > 29927-08-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 178.2541 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 0.2606 0.1503 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 5.1969 -1.5008 0.0000 C 0 0 4.1568 -2.0994 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > CC(C)(S)C(=O)NC(CS)C(=O)O > 65002-17-7 > CCRIS > 0 > THIOBUTAR > MORIKAWA,K, YAMAUCHI,H AND ISO,T, MUTAGENICITY TESTS ON N-(2-MERCAPTO-2-METHYLPROPIONYL)-L-CYSTEINE (SA96), IYAKUHIN KENKYU 16(4):784-792,1985 > 0 > 0 > 0 > 0 > 223.31301 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -7.7942 3.0000 0.0000 C 0 0 -7.7942 1.5000 0.0000 C 0 0 -9.0933 0.7500 0.0000 C 0 0 -9.0933 -0.7500 0.0000 C 0 0 -7.7942 -1.5000 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > c1ccc2c(c1)ccc3c2ccc4ccc5ccccc5c34 > 194-69-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 278.34656 > CV2 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 0.0414 9.4425 0.0000 Cl 0 0 0.0367 8.2425 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 -2.3021 8.1016 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 5 20 1 0 20 21 2 0 21 2 1 0 21 22 1 0 M END > Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1Cl > 158729-28-3 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 353.2231 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.2918 -1.9628 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 7 1 0 12 13 1 0 8 14 2 0 14 4 1 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Cc1nc2ccc3c(nc(N)n3C)c2nc1C > 92180-79-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26511 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Nc1ccccc1N(=O)O > 88-74-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 140.13991 > CV2 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 1 2 0 M END > c1cc[nH]c1 > 109-97-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 67.08919 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 1.3000 -0.4500 0.0000 F 0 0 2.3394 0.1503 0.0000 I 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > FC(F)(F)I > 2314-97-8 > CCRIS > 1 > . > DODD,DE, LEDBETTER,AD AND MITCHELL,AD, GENOTOXICITY TESTING OF THEHALON REPLACEMENT CANDIDATES TRIFLUOROIODOMETHANE (CF3I) AND1,1,1,2,3,3,3-HEPTAFLUOROPROPANE (HFC-227EA) USING THE SALMONELLA TYPHIMUR IUMAND L5178Y MOUSE LYMPHOMA MUTATION ASSAYS AND THE MOUSE MICRONUCLEUS TEST,INHALATION TOXICOL. 9(2):111-131, 1997 > 0 > 0 > 0 > 1 > 195.91037 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 N 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 11 12 1 0 12 13 2 0 13 2 1 0 13 14 1 0 M END > Cc1nc2ccc(N)c(C)c2nc1C > 161697-03-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 187.24102 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 3 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 M END > COC1=CC(=O)C(=O)C(=C1)C(C)(C)C > 2940-63-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 194.22705 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M END > Cc1c(N)cc(cc1N)N(=O)O > 59229-75-3 > CCRIS > 1 > . > GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001 > 0 > 0 > 0 > 0 > 169.18114 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 1.6379 -4.4597 0.0000 C 0 0 1.3669 -3.2907 0.0000 C 0 0 0.0000 -2.9532 0.0000 C 0 0 -0.7088 -1.6031 0.0000 C 0 0 -2.2275 -1.3838 0.0000 O 0 0 -2.4638 0.0675 0.0000 C 0 0 -3.5457 0.5865 0.0000 O 0 0 -1.1813 0.7931 0.0000 C 0 0 -1.0555 1.9865 0.0000 C 0 0 0.0000 -0.2531 0.0000 C 0 0 1.3669 0.0675 0.0000 C 0 0 2.5144 -0.8438 0.0000 C 0 0 2.5750 0.3547 0.0000 C 0 0 3.8307 0.0000 0.0000 C 0 0 3.8307 1.2000 0.0000 O 0 0 5.1469 -0.8438 0.0000 C 0 0 5.1469 -2.3288 0.0000 C 0 0 6.1831 -2.9340 0.0000 O 0 0 3.8307 -3.0713 0.0000 C 0 0 2.5144 -2.3288 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 2 1 0 20 12 1 0 M END > CC1CC2OC(=O)C(C)C2CC3(C)C(O)CC(O)CC13 > 68107-25-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 282.37524 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2978 -3.7529 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 0.0048 -6.0009 0.0000 N 0 0 1.3026 -5.2488 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 15 16 3 0 M END > Cc1nc(O)c(cc1c2ccncc2)C#N > 78415-72-2 > EPA1 > 0 > MILRINONE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 211.21935 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -3.1867 -3.0738 0.0000 N 0 0 -4.3557 -3.3450 0.0000 O 0 0 -2.3677 -3.9508 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 6 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cc(c2ccc3cccc4ccc1c2c34)N(=O)O > 75321-20-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.27748 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 9 12 1 0 12 13 2 0 13 6 1 0 M END > CC(=O)NNc1ccc(CO)cc1 > 65734-38-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 180.20378 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 Cl 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 Cl 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 Cl 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 Cl 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 Cl 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 Cl 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 Cl 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 7 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Clc1c(Cl)c(Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2c1Cl > 2234-13-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 403.731 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 5.6650 -3.2607 0.0000 C 0 0 6.2728 -2.2260 0.0000 C 0 0 7.4727 -2.2353 0.0000 O 0 0 5.5317 -0.9209 0.0000 O 0 0 4.0400 -0.9100 0.0000 C 0 0 2.8800 -2.2900 0.0000 C 0 0 1.6100 -1.7000 0.0000 C 0 0 0.2600 -2.4400 0.0000 C 0 0 -1.0700 -1.6800 0.0000 C 0 0 -2.4100 -2.4400 0.0000 C 0 0 -3.7400 -1.6800 0.0000 C 0 0 -3.7400 -0.1600 0.0000 C 0 0 -2.4100 0.5900 0.0000 C 0 0 -2.4100 2.1100 0.0000 C 0 0 -1.0700 2.8700 0.0000 C 0 0 0.2600 2.1100 0.0000 C 0 0 1.4700 2.7600 0.0000 C 0 0 2.7700 2.0600 0.0000 C 0 0 2.7700 0.5600 0.0000 C 0 0 1.5900 -0.1700 0.0000 C 0 0 0.2600 0.5900 0.0000 C 0 0 -1.0700 -0.1600 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 5 1 0 19 20 2 0 20 7 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > CC(=O)OC1Cc2cc3cccc4ccc5ccc1c2c5c34 > 105708-67-6 > CCRIS > 1 > . > ROGAN,EG, CAVALIERI,EL, WALKER,BA, BALASUBRAMANIAN,R, WISLOCKI,PG,ROTH,RW AND SAUGIER,RK, MUTAGENICITY OF BENZYLIC ACETATES, SULFATES AND BROMIDESOF POLYCYCLIC AROMATIC HYDROCARBONS, CHEM.-BIOL. INTER ACT. 58(3):253-275,1986 > 0 > 1 > 0 > 1 > 286.32395 > CV1 $$$$ SciTegic02060916132D 41 44 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 N 0 0 -3.8933 -3.7570 0.0000 C 0 0 -5.1925 -3.0071 0.0000 C 0 0 -6.4915 -3.7571 0.0000 C 0 0 -6.4914 -5.2571 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -2.8541 -5.8570 0.0000 C 0 0 -7.7911 -6.0075 0.0000 C 0 0 -9.0915 -5.2597 0.0000 C 0 0 -10.3893 -6.0118 0.0000 C 0 0 -10.3868 -7.5118 0.0000 C 0 0 -11.6869 -8.2616 0.0000 N 0 0 -12.9868 -7.5115 0.0000 N 0 0 -14.2869 -8.2613 0.0000 C 0 0 -15.5872 -7.5135 0.0000 C 0 0 -16.8851 -8.2655 0.0000 C 0 0 -16.8827 -9.7655 0.0000 C 0 0 -17.9209 -10.3672 0.0000 O 0 0 -15.5824 -10.5135 0.0000 C 0 0 -14.2846 -9.7614 0.0000 C 0 0 -15.5770 -12.0143 0.0000 C 0 0 -14.5359 -12.6111 0.0000 O 0 0 -16.6142 -12.6177 0.0000 O 0 0 -9.0866 -8.2597 0.0000 C 0 0 -9.0847 -9.4597 0.0000 C 0 0 -7.7888 -7.5076 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 S 0 0 1.0388 3.6015 0.0000 O 0 0 -1.0394 3.6005 0.0000 O 0 0 -0.0006 4.2008 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 3 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 28 30 1 0 30 31 2 0 30 32 1 0 20 33 1 0 33 34 1 0 33 35 2 0 35 17 1 0 7 36 2 0 36 2 1 0 36 37 1 0 4 38 1 0 38 39 2 0 38 40 2 0 38 41 1 0 M END > Cc1cc(c(N)c(N=Nc2ccc(cc2C)c3ccc(N=Nc4ccc(O)c(c4)C(=O)O)c(C)c3)c1N)S(=O)(=O)O > 6637-88-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 574.60763 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > NNc1ccc(cc1)N(=O)O > 100-16-3 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 155.15456 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 M END > CCC(C)C(C)CO > NOCAS_M397 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 116.20133 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 2 1 0 M END > ON1=Cc2cccnc2C=N1 > 19866-61-6 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 0 > 149.14997 > CV3 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -3.9034 4.9484 0.0000 Cl 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 9 1 0 M END > Nc1ccc(cc1Cl)c2cc(Cl)c(N)c(Cl)c2 > 63390-12-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 287.57226 > CV1 $$$$ SciTegic02060916132D 12 14 0 0 0 0 999 V2000 -2.1100 -2.6900 0.0000 O 0 0 -2.1100 -1.4900 0.0000 N 0 0 -3.3000 -0.8000 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -2.1100 1.2400 0.0000 C 0 0 -0.9200 0.5600 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 1.4500 -0.8000 0.0000 C 0 0 1.4500 0.5600 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 0.2500 1.2400 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 6 1 0 12 10 1 0 M END > ON1=CC=CC2=C1C=CC3OC23 > 142044-38-0 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 0 > 163.17326 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 M END > ClC=CCl > 156-59-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 96.94328 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 5 1 0 M END > CC(=O)Nc1cccc(O)c1 > 621-42-1 > VITIC > 0 > ACAMPHEN3 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 151.16256 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 N 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 C 0 0 -1.1470 -3.3397 0.0000 O 0 0 -3.1255 -2.0835 0.0000 C 0 0 -4.0116 -3.2949 0.0000 C 0 0 -3.4064 -4.6683 0.0000 C 0 0 -4.1675 -5.9460 0.0000 C 0 0 -3.1657 -7.0625 0.0000 N 0 0 -1.7944 -6.4548 0.0000 C 0 0 -1.9485 -4.9628 0.0000 N 0 0 -3.7308 -0.7102 0.0000 N 0 0 -2.8447 0.5012 0.0000 C 0 0 -1.8506 0.3932 0.0000 O 0 0 -3.4499 1.8746 0.0000 C 0 0 -2.6888 3.1523 0.0000 C 0 0 -3.6906 4.2688 0.0000 C 0 0 -5.0619 3.6611 0.0000 C 0 0 -6.1001 4.2630 0.0000 O 0 0 -4.9078 2.1691 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 13 1 0 11 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 21 1 0 M END > NC(=O)C1CCCN1C(=O)C(Cc2c[nH]cn2)NC(=O)C3CCC(=O)N3 > 24305-27-9 > CCRIS > 0 > . > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 362.38367 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 5.4418 -8.3431 0.0000 O 0 0 5.0663 -7.2034 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 2 0 16 11 1 0 5 17 1 0 17 18 2 0 18 2 1 0 M END > Oc1ccc(C=Nc2snc3ccccc23)cc1 > 60877-92-1 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 254.307 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 M END > CC(=O)c1ccc(cc1)N=O > 31125-05-0 > CCRIS > 1 > . > GUPTA,RL, SINGH,M AND JUNEJA,TR, MUTAGENICITY OF CERTAIN PARASUBSTITUTED NITROSOBENZENES - A STRUCTURE ACTIVITY RELATIONSHIP, INDIAN J. EXP.BIOL. 25(7):445-449, 1987 > 0 > 1 > 0 > 1 > 149.14668 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 -5.2030 4.9560 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -6.2452 3.1579 0.0000 C 0 0 -3.9067 3.0027 0.0000 N 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8911 -1.5017 0.0000 C 0 0 3.8894 -2.7017 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 3.8911 1.5017 0.0000 N 0 0 3.8894 2.7017 0.0000 O 0 0 4.9314 0.9035 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 2 0 14 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 17 6 1 0 14 18 1 0 18 19 2 0 18 20 1 0 M END > CC(C)NCC1CCc2cc(CO)c(cc2N1)N(=O)O > NOCAS_M280 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 281.35071 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6378 -0.9001 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 3.6383 -2.0999 0.0000 C 0 0 2.5997 -3.0012 0.0000 O 0 0 3.6390 -3.6012 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(C)(OO)c1ccccc1 > 80-15-9 > VITIC > 1 > CUMENHPER > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 152.19038 > TRAIN $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.6534 -3.5933 0.0000 O 0 0 1.5752 -3.6089 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 11 19 1 0 19 20 2 0 19 21 1 0 21 2 1 0 21 7 2 0 M END > Nc1ccc(N)c2C(=O)c3c(cccc3N(=O)O)C(=O)c12 > 82-33-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 285.25483 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 O 0 0 6.2421 2.3976 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > OC(=O)CN(CC(=O)O)CC(=O)O > 139-13-9 > VITIC > 0 > BINATRIGL;FENITRTAC;DR9506050;NITRILOTR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.13876 $$$$ SciTegic02060916132D 63 63 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 O 0 0 2.5955 2.7031 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4003 1.4841 0.0000 C 0 0 -10.4024 2.6841 0.0000 C 0 0 -11.6990 0.7318 0.0000 C 0 0 -13.0003 1.4796 0.0000 C 0 0 -14.2989 0.7273 0.0000 C 0 0 -15.6002 1.4750 0.0000 C 0 0 -15.6023 2.6750 0.0000 C 0 0 -16.8989 0.7228 0.0000 C 0 0 -18.2002 1.4705 0.0000 C 0 0 -19.4989 0.7182 0.0000 C 0 0 -20.8002 1.4660 0.0000 C 0 0 -20.8023 2.6660 0.0000 C 0 0 -22.0989 0.7137 0.0000 C 0 0 -23.4002 1.4614 0.0000 C 0 0 -24.6988 0.7092 0.0000 C 0 0 -26.0001 1.4569 0.0000 C 0 0 -26.0022 2.6569 0.0000 C 0 0 -27.2988 0.7046 0.0000 C 0 0 -28.6001 1.4523 0.0000 C 0 0 -29.8988 0.7001 0.0000 C 0 0 -31.2001 1.4478 0.0000 C 0 0 -31.2022 2.6478 0.0000 C 0 0 -32.4988 0.6955 0.0000 C 0 0 -33.8001 1.4433 0.0000 C 0 0 -35.0987 0.6910 0.0000 C 0 0 -36.4000 1.4387 0.0000 C 0 0 -36.4021 2.6387 0.0000 C 0 0 -37.6987 0.6865 0.0000 C 0 0 -39.0000 1.4342 0.0000 C 0 0 -40.2987 0.6819 0.0000 C 0 0 -41.6000 1.4297 0.0000 C 0 0 -41.6021 2.6297 0.0000 C 0 0 -42.8987 0.6774 0.0000 C 0 0 -44.2000 1.4251 0.0000 C 0 0 -45.4986 0.6728 0.0000 C 0 0 -46.7999 1.4206 0.0000 C 0 0 -46.8020 2.6206 0.0000 C 0 0 -48.0986 0.6683 0.0000 C 0 0 -49.3999 1.4160 0.0000 C 0 0 -50.6986 0.6638 0.0000 C 0 0 -51.9999 1.4115 0.0000 C 0 0 -53.0383 0.8100 0.0000 C 0 0 -52.0020 2.6115 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 3 1 0 12 13 2 0 9 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 3 26 27 1 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 2 3 36 37 1 0 36 38 1 0 38 39 1 0 39 40 1 0 40 41 2 3 41 42 1 0 41 43 1 0 43 44 1 0 44 45 1 0 45 46 2 3 46 47 1 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 2 3 51 52 1 0 51 53 1 0 53 54 1 0 54 55 1 0 55 56 2 3 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 2 3 61 62 1 0 61 63 1 0 M END > COC1=C(OC)C(=O)C(=C(C)C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C > 303-98-0 > CCRIS > 0 > UBIDECARE > IKEDA,K SUZUKI,Y AND YOSHIMURA,I, MUTAGENICITY OF COENZYME Q10, J.NUTR. SCI. VITAMINOL. 51(1):45-47, 2004. > 0 > 0 > 0 > 0 > 863.3435 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CC(CCc1ccccc1)c2ccccc2 > 9003-53-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 210.31412 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 7 1 0 14 15 2 0 15 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Cc1ccc2nc3cc(C)c(N)cc3nc2c1N > 119631-01-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 238.28776 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.3394 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CS(=O)C > 67-68-5 > VITIC > 0 > DIMESULFO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 78.13344 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CNC(=O)c1ccccc1 > 613-93-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 135.16316 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 C 0 0 0.5656 5.1112 0.0000 S 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.9049 6.1313 0.0000 N 0 0 -3.3803 5.8561 0.0000 N 0 0 -4.3571 6.9955 0.0000 C 0 0 -5.5367 6.7754 0.0000 O 0 0 -1.2803 3.5354 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 12 17 2 0 17 9 1 0 M END > ON(=O)c1oc(cc1)c2csc(NNC=O)n2 > 3570-75-0 > CCRIS > 1 > NIFURTHIA > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 256.23852 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > COCCOC > 110-71-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 90.121 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.0411 -0.1739 0.0000 O 0 0 5.0100 0.4400 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 21 22 1 0 22 6 1 0 22 10 2 0 M END > Oc1cccc2c1ccc3[nH]c4ccc5ccccc5c4c23 > 78448-09-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 283.32331 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 3.6391 -0.6002 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 3 6 1 0 M END > COP(=O)(O)O > 812-00-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 112.02176 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CCCCOC(=O)C > 123-86-4 > VITIC > 0 > BUACETATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 116.15827 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 1.0481 1.8603 0.0000 Cl 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 -1.2993 2.0006 0.0000 C 0 0 -2.3386 1.4007 0.0000 Cl 0 0 -0.0918 2.8266 0.0000 C 0 0 -0.5659 4.2497 0.0000 C 0 0 0.1322 5.2257 0.0000 Cl 0 0 -2.0659 4.2386 0.0000 C 0 0 -2.5188 2.8086 0.0000 C 0 0 -3.6504 2.4091 0.0000 Cl 0 0 -2.7784 5.2042 0.0000 Cl 0 0 1.0455 2.4438 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 3 8 2 1 0 8 9 1 0 7 10 1 0 5 11 1 0 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 16 17 2 3 17 11 1 0 17 18 1 0 16 19 1 0 13 20 1 0 M END > ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl > 2227-17-0 > CCRIS > 1 > . > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 0 > 0 > 1 > 474.63699 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 3.9217 -1.7533 0.0000 O 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2ccc3c4CCCCc4cc5ccc1c2c35 > 88598-57-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 303.35448 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -5.1992 -2.9856 0.0000 C 0 0 -6.2409 -3.5813 0.0000 F 0 0 -5.1947 -1.7856 0.0000 F 0 0 -6.2361 -2.3815 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > OC(=O)c1ccccc1Nc2cccc(c2)C(F)(F)F > 530-78-9 > EPA1 > 0 > FLUFENAAL;FLUFENAMA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 281.2299 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > COc1ccc(CCl)cc1 > 824-94-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 156.60945 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 M END > ClC(Cl)C(=O)C(Cl)Cl > 632-21-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 195.85938 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 5.1950 -1.5032 0.0000 N 0 0 5.1933 -2.7032 0.0000 O 0 0 6.2352 -0.9050 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 1 0 16 2 1 0 16 17 2 0 10 18 1 0 18 19 2 0 18 20 1 0 M END > OC1C(O)c2cc3ccc(cc3cc2CC1=O)N(=O)O > 109897-80-5 > CCRIS > 0 > . > FU,PP, HEFLICH,RH, VON TUNGELN,LS, YANG,DTC, FIFER,EK AND BELAND,FA,EFFECT OF THE NITRO GROUP CONFORMATION ON THE RAT LIVER MICROSOMAL METABOLISMAND BACTERIAL MUTAGENICITY OF 2- AND 9-NITROANTHRACENE, CARCINOGENESIS7(11):1819-1827, 1986 > 0 > 1 > 0 > 0 > 275.25672 > CV1 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -3.0804 -0.5737 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 M END > CCC1CO1 > NOCAS_M112 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 72.10571 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.2918 -1.9628 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 0.6405 -3.2863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 9 1 0 14 15 1 0 10 16 2 0 16 4 1 0 16 17 1 0 17 18 2 0 18 2 1 0 18 19 1 0 M END > Cc1nc2c(C)c(C)c3c(nc(N)n3C)c2nc1C > 146177-62-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 255.31828 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > C=CN=Nc1ccccc1 > 16783-47-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 132.16252 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2919 -2.9980 0.0000 C 0 0 0.0099 -3.7437 0.0000 C 0 0 0.0151 -5.2437 0.0000 C 0 0 -1.2813 -5.9982 0.0000 C 0 0 -2.5829 -5.2528 0.0000 C 0 0 -2.5882 -3.7528 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 11 1 0 17 18 1 0 18 2 1 0 M END > CN1CC(c2ccccc2)c3cccc(N)c3C1 > NOCAS_M328 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 238.32752 > CV2 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -7.5558 -5.8267 0.0000 C 0 0 -7.5762 -4.6269 0.0000 C 0 0 -6.2898 -3.8537 0.0000 O 0 0 -6.3152 -2.3531 0.0000 C 0 0 -7.3647 -1.7712 0.0000 O 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 N 0 0 1.4657 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -6.0444 0.6398 0.0000 O 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 8 1 0 19 20 1 0 20 21 1 0 21 6 1 0 21 22 2 0 18 23 1 0 23 10 2 0 23 14 1 0 M END > CCOC(=O)C1=Cc2cc3CCCN4CCCc(c2OC1=O)c34 > 55804-66-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 313.34776 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Oc1ccc(C=CC(=O)c2ccccc2)cc1 > 20426-12-4 > CCRIS > 0 > DR9800115 > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 224.25458 > CV3 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 10.4024 -2.6841 0.0000 O 0 0 10.4003 -1.4841 0.0000 C 0 0 11.4386 -0.8827 0.0000 O 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 7.7998 -2.9895 0.0000 C 0 0 6.7608 -3.5898 0.0000 O 0 0 8.8391 -3.5895 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 17 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 M END > OC(=O)CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O > 35144-55-9 > CCRIS > 0 > . > RASHID,KA, BABISH,JG AND MUMMA,RO, POTENTIAL OF2,4-DICHLOROPHENOXYACETIC ACID COJUGATES AS PROMUTAGENS IN THESALMONELLA/MICROSOME MUTAGENICITY TEST, J. ENVIRON. SCI. HEALTH. PART BB19(8-9):689-701, 19 84 > 0 > 0 > 0 > 0 > 336.12483 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Oc1ccc(O)c(O)c1 > 533-73-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 126.11004 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > CNC=O > 123-39-7 > VITIC > 0 > MEFORMAMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 59.0672 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.1368 -3.4973 0.0000 F 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > Fc1cccc2c1ccc3cccnc23 > 163275-60-3 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 0 > 0 > 1 > 197.20772 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 C 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -3.9492 0.8772 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 10 1 0 M END > NC1=NC(=O)N(C=C1O)C2CC(O)C(CO)O2 > 52278-77-0 > CCRIS > 0 > . > ARASHIDANI,K, IWAMOTO-TANAKA,N, MURAOKA,M AND KASAI,H, GENOTOXICITY OFRIBO- AND DEOXYRIBONUCLEOSIDES OF 8-HYDROXYGUANINE, 5-HYDROXYCYTOSINE, AND2-HYDROXYADENINE: INDUCTION OF SCE IN HUMAN LYMPHOCYTES AND MUTAGENICITY INSALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 403(1-2):223-227, 1998 > 0 > 0 > 0 > 0 > 243.21662 > CV5 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.0059 3.1443 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 0.3835 4.2546 0.0000 O 0 0 -1.3870 2.7235 0.0000 O 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 4 1 0 18 19 2 0 19 7 1 0 19 20 1 0 20 10 1 0 20 14 2 0 M END > ON(=O)c1ccc2ccc3cccc4C(=O)Oc1c2c34 > 102791-34-4 > CCRIS > 1 > . > EL-BAYOUMY,K AND HECHT,SS, MUTAGENICITY OF K-REGION DERIVATIVES OF1-NITROPYRENE, REMARKABLE ACTIVITY OF 1- AND3-NITRO-5H-PHENANTHRO[4,5-BCD]PYRAN-5-ONE, MUTAT. RES. 170(1-2):31-40,1986 > 0 > 1 > 0 > 0 > 267.23625 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 5.1894 -6.0109 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 6.4855 -9.7648 0.0000 C 0 0 7.7846 -10.5149 0.0000 C 0 0 9.0836 -9.7649 0.0000 C 0 0 9.0836 -8.2649 0.0000 C 0 0 7.7846 -7.5149 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CC(NCc1ccccc1)C(=O)NCc2ccccc2 > 142713-67-5 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONE LLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992 > 0 > 0 > 0 > 0 > 268.3535 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 6.0505 -1.2490 0.0000 C 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 C 0 0 5.4604 -2.2937 0.0000 C 0 0 4.0872 0.0320 0.0000 C 0 0 4.6772 1.0770 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 M END > CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O > 83-26-1 > VITIC > 0 > PINDONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 230.25915 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(cc1C)N(=O)O > 99-51-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 153.17844 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 6.1831 -2.9340 0.0000 C 0 0 5.1469 -2.3288 0.0000 C 0 0 5.1469 -0.8438 0.0000 C 0 0 3.8307 0.0000 0.0000 C 0 0 2.5144 -0.8438 0.0000 C 0 0 1.3669 0.0675 0.0000 C 0 0 1.6292 1.2385 0.0000 O 0 0 0.0000 -0.2531 0.0000 N 0 0 -1.1813 0.7931 0.0000 C 0 0 -2.4638 0.0675 0.0000 C 0 0 -2.2275 -1.3838 0.0000 C 0 0 -0.7088 -1.6031 0.0000 C 0 0 0.0000 -2.9532 0.0000 C 0 0 -0.7402 -3.8977 0.0000 O 0 0 1.3669 -3.2907 0.0000 N 0 0 2.5144 -2.3288 0.0000 C 0 0 3.8307 -3.0713 0.0000 C 0 0 3.8307 -4.2713 0.0000 O 0 0 -3.8170 0.7124 0.0000 C 0 0 -5.0541 -0.1373 0.0000 C 0 0 -6.4090 0.5083 0.0000 C 0 0 -7.3981 -0.1711 0.0000 O 0 0 -6.5031 1.7046 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 8 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 17 18 1 0 10 19 1 0 19 20 2 3 20 21 1 0 21 22 2 0 21 23 1 0 M END > Cc1ccc2C(=O)N3C=C(CC3C(O)Nc2c1O)C=CC(=O)N > 4803-27-4 > GENETOX > 1 > ANTRAMYCI > PROC NATL ACAD SCI USA 70:782-786,1973 > 0 > 0 > 0 > 0 > 315.32387 > CV4 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0438 3.5984 0.0000 O 0 0 1.2946 3.7547 0.0000 O 0 0 1.2915 5.2556 0.0000 C 0 0 2.5893 6.0095 0.0000 C 0 0 2.5868 7.2095 0.0000 O 0 0 3.6299 5.4120 0.0000 C 0 0 2.2637 1.8997 0.0000 C 0 0 1.7485 3.3085 0.0000 C 0 0 2.7108 4.4591 0.0000 C 0 0 4.1885 4.2009 0.0000 C 0 0 4.7037 2.7922 0.0000 C 0 0 3.7414 1.6416 0.0000 C 0 0 3.7469 0.1408 0.0000 N 0 0 4.7880 -0.4560 0.0000 O 0 0 2.8826 -0.3621 0.0000 O 0 0 3.4642 -1.0046 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 4 1 0 10 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 26 2 0 25 27 1 0 3 28 1 0 M END > COC(=C1C(C(=C(C)N=C1C)C(=O)OCC(=O)C)c2ccccc2N(=O)O)O > NOCAS_M451 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 390.38718 > CV3 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 6.5159 3.9883 0.0000 C 0 0 6.5292 5.1883 0.0000 S 0 0 7.5753 5.7763 0.0000 O 0 0 7.5616 4.5766 0.0000 O 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.4967 -0.7456 0.0000 N 0 0 7.5351 -0.1441 0.0000 N 0 0 -5.1950 -1.5032 0.0000 N 0 0 -5.1928 -3.0040 0.0000 N 0 0 -5.1911 -4.2040 0.0000 N 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 21 25 1 0 25 26 2 3 26 27 3 0 15 28 1 0 28 29 2 3 29 30 3 0 9 31 1 0 31 32 2 0 32 6 1 0 M END > CS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1 > 110004-65-4 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 445.4572 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 8 12 1 0 12 13 2 0 12 14 1 0 M END > ON(=O)c1cccc(c1C=O)N(=O)O > 606-31-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 200.14882 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 9.1092 5.0603 0.0000 O 0 0 8.2749 4.1977 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 23 5 1 0 23 14 1 0 M END > Oc1ccc2c(c1)c3ccccc3c4cc5ccccc5cc24 > 88488-97-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 294.34596 > CV1 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 3.7800 3.8300 0.0000 C 0 0 2.4600 4.5900 0.0000 C 0 0 1.1900 3.7700 0.0000 C 0 0 1.1900 2.2500 0.0000 C 0 0 2.4400 1.5500 0.0000 C 0 0 3.7800 2.2900 0.0000 C 0 0 2.4400 0.1200 0.0000 C 0 0 1.1900 -0.5700 0.0000 C 0 0 1.2100 -2.1100 0.0000 C 0 0 2.5200 -2.8700 0.0000 C 0 0 2.5200 -4.3800 0.0000 C 0 0 1.2100 -5.1500 0.0000 C 0 0 -0.1000 -4.4000 0.0000 C 0 0 -0.1000 -2.8900 0.0000 C 0 0 -1.4100 -2.1300 0.0000 C 0 0 -1.3900 -0.6000 0.0000 C 0 0 -2.5400 0.1200 0.0000 C 0 0 -3.8100 -0.5700 0.0000 C 0 0 -5.0500 0.1200 0.0000 C 0 0 -5.0500 1.5500 0.0000 C 0 0 -3.8100 2.2500 0.0000 C 0 0 -2.5400 1.5500 0.0000 C 0 0 0.0000 1.5500 0.0000 C 0 0 0.0000 0.1200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 4 1 0 23 24 2 0 24 8 1 0 24 16 1 0 M END > C1CCc2c(C1)cc3c4ccccc4cc5c6ccccc6c2c35 > 60032-80-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 306.39971 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 N 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 7.8007 -1.4864 0.0000 C 0 0 9.0971 -0.7319 0.0000 C 0 0 9.0919 0.7681 0.0000 C 0 0 7.7903 1.5136 0.0000 C 0 0 6.4939 0.7591 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 5 1 0 12 13 1 0 7 14 1 0 14 15 2 0 14 16 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > NC(=NOC1OC(C(O)C(O)C1O)C(=O)O)c2ccccc2 > 117549-85-6 > CCRIS > 0 > . > CLEMENT,B CHRISTIANSEN,K AND GIRRESER,U, PHASE 2 METABOLITES OFN-HYDROXYLATED AMIDINES (AMIDOXIMES): SYNTHESIS, IN VITRO FORMATION BY PIGHEPATOCYTES, AND MUTAGENICITY TESTING, CHEM. RES. TOXICOL. 14(3 ):319-326,2000 > 0 > 0 > 0 > 0 > 312.27534 > CV2 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 -0.6453 -7.9670 0.0000 C 0 0 0.0570 -8.9400 0.0000 N 0 0 1.5502 -8.7888 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.8174 -11.3750 0.0000 N 0 0 2.5207 -12.3473 0.0000 O 0 0 0.6238 -11.4984 0.0000 O 0 0 2.1626 -7.4186 0.0000 N 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 S 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 N 0 0 -1.3065 4.7228 0.0000 C 0 0 -2.3421 2.9209 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 15 20 2 0 20 21 1 0 21 13 2 0 M END > CNC(=CN(=O)O)NCCSCc1oc(CN(C)C)cc1 > 66357-59-3 > EPA1 > 0 > RANTBICIT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 316.41966 > CV5 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -1.7780 -5.3267 0.0000 O 0 0 -2.8131 -4.7196 0.0000 N 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > O=Nc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 118745-15-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 281.30744 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > OC(=O)c1cc(Cl)ccc1Cl > 50-79-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.01146 $$$$ SciTegic02060916132D 33 35 0 0 0 0 999 V2000 8.7095 2.4163 0.0000 C 0 0 9.3210 1.3838 0.0000 C 0 0 8.5858 0.0753 0.0000 O 0 0 9.3506 -1.2160 0.0000 C 0 0 10.5505 -1.2024 0.0000 O 0 0 8.6154 -2.5245 0.0000 C 0 0 9.3787 -3.8167 0.0000 C 0 0 10.8794 -3.8027 0.0000 C 0 0 11.6427 -5.0949 0.0000 C 0 0 13.1427 -5.0832 0.0000 C 0 0 13.9030 -6.3762 0.0000 C 0 0 13.1633 -7.6812 0.0000 C 0 0 11.6633 -7.6930 0.0000 C 0 0 10.9031 -6.4000 0.0000 C 0 0 7.1146 -2.5384 0.0000 N 0 0 6.3513 -1.2462 0.0000 C 0 0 6.9413 -0.2013 0.0000 C 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 4.8278 1.3374 0.0000 C 0 0 6.3286 1.3497 0.0000 C 0 0 6.9207 2.3935 0.0000 O 0 0 6.9368 0.3153 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 20 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 25 1 0 M END > CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C2Cc3ccccc3C2 > 83435-67-0 > EPA1 > 0 > DELAPRIL;CV-3317 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 452.54267 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -0.1292 3.6524 0.0000 O 0 0 -1.3043 3.4092 0.0000 N 0 0 -2.1022 4.3054 0.0000 O 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 4 1 0 18 8 2 0 17 19 2 0 19 9 1 0 19 13 1 0 M END > ON(=O)c1cccc2c3cccc4cccc(c12)c34 > 13177-31-6 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 1 > 0 > 0 > 249.26403 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 8 11 1 0 11 12 2 0 12 5 1 0 M END > CC(=O)Oc1ccc(CCl)cc1 > 39720-27-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 184.61956 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 M END > Oc1ncnc2[nH]ncc12 > 315-30-0 > VITIC > 0 > ALLOPURIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 136.11146 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Nc1ccccc1O > 95-55-6 > VITIC > 1 > AMINOPHEO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 1 > 109.12588 > TRAIN $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 S 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 M END > O=NN1CCSCC1 > 26541-51-5 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 132.18412 > CV2 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 -0.7632 -1.6329 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -2.0662 0.3081 0.0000 C 0 0 -2.0667 1.5081 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 M END > CC1(CO1)C=C > 1838-94-4 > CCRIS > 0 > . > GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 1 56(1-2):77-82,1985 > 0 > 1 > 0 > 1 > 84.11642 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -3.9016 -3.4406 0.0000 C 0 0 -3.8950 -2.2406 0.0000 N 0 0 -2.5914 -1.4965 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -1.2957 0.7482 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 1.2957 0.7482 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 3 1 0 13 15 2 0 15 5 1 0 15 9 1 0 M END > CNC1Cc2cccc3cccc(C1)c23 > 33448-26-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 197.2756 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 N 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > CN1=C2C=CC=CC2=Cc3cc(N)ccc13 > 75586-69-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 210.27436 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 0.7766 2.9348 0.0000 O 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Oc1cc2ccccc2c3ccc4ccccc4c13 > 84498-34-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28728 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -3.0612 3.3275 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -4.3376 1.3839 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 4.5555 0.6338 0.0000 C 0 0 5.3125 1.9297 0.0000 C 0 0 6.5125 1.9243 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 -5.6744 -0.6846 0.0000 C 0 0 -5.7361 -1.8831 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 6 1 0 19 20 2 0 20 9 1 0 20 15 1 0 4 21 1 0 21 22 1 0 M END > CN1CC(=CC2C1Cc3cn(CC=C)c4cccc2c34)CO > 91897-48-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 294.39078 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > Nc1ncnc2c1ncn2Cc3ccccc3 > 4261-14-7 > EPA1 > 1 > BZADENINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 225.24924 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -5.1821 -3.0099 0.0000 C 0 0 -3.8787 -3.7540 0.0000 C 0 0 -3.8682 -5.2539 0.0000 C 0 0 -2.5640 -5.9949 0.0000 C 0 0 -1.2702 -5.2360 0.0000 C 0 0 -0.2268 -5.8288 0.0000 N 0 0 -1.2805 -3.7360 0.0000 C 0 0 -2.5847 -2.9950 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 12 21 2 0 21 7 1 0 5 22 1 0 22 23 2 0 23 2 1 0 M END > Nc1ccc(Cc2ccc(N)c(Cc3ccc(N)cc3)c2)cc1 > 25834-80-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 303.40084 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 M END > CC(C)CON=O > 542-56-3 > VITIC > 1 > IBUNITRIT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 103.11976 > TRAIN $$$$ SciTegic02060916132D 24 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 Cl 0 0 1.2938 -3.7562 0.0000 C 0 0 1.2891 -5.2570 0.0000 C 0 0 2.3260 -5.8609 0.0000 Cl 0 0 -2.2638 1.8997 0.0000 C 0 0 -3.4455 1.6909 0.0000 O 0 0 -1.7513 3.3103 0.0000 P 0 0 -2.5227 4.2296 0.0000 O 0 0 -1.3411 4.4380 0.0000 O 0 0 -0.5696 3.5191 0.0000 O 0 0 -2.7886 0.4626 0.0000 P 0 0 -3.9705 0.2548 0.0000 O 0 0 -3.1998 -0.6648 0.0000 O 0 0 -2.0180 -0.4573 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 13 14 1 0 5 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 17 20 1 0 15 21 1 0 21 22 2 0 21 23 1 0 21 24 1 0 M END > Cc1ccc(cc1N(CCCl)CCCl)C(O)(P(=O)(O)O)P(=O)(O)O > 106871-13-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 422.13528 > CV1 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9031 2.2508 0.0000 O 0 0 5.2039 2.9994 0.0000 C 0 0 5.2063 4.1994 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 14 16 1 0 M END > CCOC(OCC)C=C(C)CCC=C(C)C > 7492-66-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 226.35503 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6688 3.5878 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > CCCc1ccc2OCOc2c1 > 94-58-6 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 164.20107 > CV1 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 6.9352 0.3365 0.0000 O 0 0 7.0552 2.6770 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 9.1695 1.6660 0.0000 O 0 0 9.2896 4.0065 0.0000 C 0 0 10.7903 4.0267 0.0000 C 0 0 11.3769 5.0735 0.0000 O 0 0 11.4039 2.9954 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.1749 2.6315 0.0000 C 0 0 1.2517 3.8078 0.0000 C 0 0 1.8114 5.1995 0.0000 C 0 0 3.2965 5.4106 0.0000 C 0 0 3.7442 6.5239 0.0000 F 0 0 4.2218 4.2301 0.0000 C 0 0 3.6621 2.8384 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 5 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 17 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 4 1 0 30 25 1 0 M END > CC(C)n1c(C=CC(O)CC(O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13 > 93957-55-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 411.46594 > CV4 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -7.4912 -3.7786 0.0000 C 0 0 -6.4271 -3.2238 0.0000 C 0 0 -6.3617 -1.7244 0.0000 N 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 O 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 3.8574 -1.6113 0.0000 N 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -7.6294 -0.9210 0.0000 C 0 0 -8.6928 -1.4770 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 7 1 0 12 13 2 3 13 4 1 0 10 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 9 1 0 22 17 1 0 3 23 1 0 23 24 1 0 M END > CCN(=C1C=CC2=Nc3c(OC2=C1)cc(N)c4ccccc34)CC > 53340-16-2 > EPA1 > 1 > DR9800521 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 319.40023 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > Nc1ccc(N)c2ccccc12 > 2243-61-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 158.19979 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 M END > ClC=C(Cl)C(Cl)Cl > 20589-85-9 > CCRIS > 1 > . > NESTMANN,ER, LEE,EGH, MATULA,TI, DOUGLAS,GR AND MUELLER,JC,MUTAGENICITY OF CONSTITUENTS IDENTIFIED IN PULP AND PAPER MILL EFFLUENTS USINGTHE SALMONELLA/MAMMALIAN-MICROSOME ASSAY, MUTAT. RES. 79:203-21 2,1980 > 0 > 0 > 0 > 1 > 179.85998 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5568 -2.4023 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 M END > CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1 > 637-07-0 > EPA1 > 0 > CLOFIBRAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 242.6987 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 N 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.0393 0.5997 0.0000 Cl 0 0 10.4030 -1.5008 0.0000 N 0 0 11.4431 -2.0994 0.0000 O 0 0 6.5030 2.2508 0.0000 C 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 13 17 1 0 17 18 2 0 9 19 1 0 19 20 2 0 M END > OCC(O)C(O)C(O)C(NC(=O)N(CCCl)N=O)C=O > 54749-90-5 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 313.69223 > CV5 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 2 0 17 9 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 6 1 0 20 21 2 0 21 2 1 0 M END > Cc1cc(O)c2C(=O)c3c(O)cc(O)c(O)c3C(=O)c2c1 > 20324-66-7 > CCRIS > 1 > . > MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990 > 0 > 1 > 0 > 1 > 286.23629 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Oc1cccc(O)c1 > 108-46-3 > VITIC > 0 > RESORCINO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 110.11064 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -0.7079 -6.1905 0.0000 C 0 0 0.3129 -5.5595 0.0000 C 0 0 1.3695 -6.1284 0.0000 O 0 0 0.2673 -4.0594 0.0000 O 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > CC(=O)OCc1c2ccccc2cc3c1ccc4ccccc34 > 17526-24-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 300.35053 > TRAIN $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 2.3337 5.8546 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0067 7.2009 0.0000 N 0 0 -1.3026 5.2488 0.0000 C 0 0 -2.3428 5.8471 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 10 1 0 M END > Cc1cc(cc(C)c1N)c2cc(C)c(N)c(C)c2 > 54827-17-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 240.34339 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.2479 -2.0109 0.0000 C 0 0 1.1031 -2.3704 0.0000 C 0 0 0.8423 -3.5418 0.0000 C 0 0 0.0000 -1.3541 0.0000 C 0 0 0.3672 0.0000 0.0000 C 0 0 -0.3213 1.2853 0.0000 C 0 0 -1.7902 1.5836 0.0000 C 0 0 -2.0994 2.7431 0.0000 C 0 0 -2.9378 0.5738 0.0000 C 0 0 -4.3608 0.9869 0.0000 C 0 0 -5.1640 -0.2295 0.0000 C 0 0 -4.2919 -1.4230 0.0000 C 0 0 -4.7427 -2.8516 0.0000 C 0 0 -5.9142 -3.1116 0.0000 O 0 0 -2.8689 -0.9181 0.0000 C 0 0 -1.6754 -1.7673 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 12 15 1 0 15 9 1 0 15 16 2 0 16 4 1 0 M END > CC(=C)c1ccc(C)c2ccc(C=O)c2c1 > 85-33-6 > EPA1 > 1 > LACTAROVI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 210.27105 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.6640 1.9910 0.0000 C 0 0 -4.7022 0.7916 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 1.7466 4.1537 0.0000 O 0 0 0.4558 2.1879 0.0000 O 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 3.0410 -2.3153 0.0000 N 0 0 3.0274 -3.5152 0.0000 O 0 0 4.0871 -1.7275 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 2 0 15 16 1 0 16 6 1 0 16 17 2 0 17 3 1 0 8 18 1 0 18 19 2 0 18 20 1 0 M END > COc1ccc2cc(c3C=CC(=O)Oc3c2c1)N(=O)O > 144425-09-2 > CCRIS > 1 > . > SCHIMMER,O AND DREWELLO,U, 9-METHOXYTARIACURIPYRONE, A NATURALLYOCCURRING NITRO-AROMATIC COMPOUND WITH STRONG MUTAGENICITY IN SALMONELLATYPHIMURIUM, MUTAGENESIS 9(6):547-551, 1994 > 0 > 0 > 0 > 0 > 273.24084 > CV2 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.3386 4.6401 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -5.2195 0.1967 0.0000 O 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 0.8068 3.7185 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 11 1 0 18 19 1 0 18 20 1 0 20 8 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 4 1 0 24 7 1 0 24 25 1 0 M END > CC(=O)C1=CCC2C3=CCC4=CC(O)C(O)CC4(C)C3CC(O)C12C > 109237-00-5 > CCRIS > 0 > . > DUH,CY, KINGHORN,AD AND PEZZUTO,JM, CELL-CYCLE SPECIFIC CYTOTOXICITYMEDIATED BY STIZOPHYLLIN(2ALPHA,3BETA,12BETA-TRIHYDROXYPREGNA-4,7,16-TRIEN-20-ONE), A NOVELELECTROPHILIC PREGNANE ISOLATED FROM STIZ OPHYLLUM RIPARIUM, CHEM.-BIOL.INTERACT. 80(1):43-56, 1991 > 0 > 0 > 0 > 0 > 344.44462 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > OC(=O)c1c(Cl)cccc1Cl > 50-30-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 191.01146 $$$$ SciTegic02060916132D 27 26 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 N 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 O 0 0 15.5999 -1.2000 0.0000 O 0 0 7.8030 -1.5008 0.0000 C 0 0 6.7648 -2.1026 0.0000 O 0 0 9.1038 -2.2494 0.0000 N 0 0 9.1069 -3.7502 0.0000 C 0 0 10.4078 -4.4988 0.0000 C 0 0 10.4102 -5.6988 0.0000 O 0 0 11.4459 -3.8970 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 M END > CC(C)(C)NC(=O)SCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O > 118995-84-9 > CCRIS > 0 > . > STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GL UTATHIONE, MUTAT. RES.206(4): 459-465, 1988 > 0 > 0 > 0 > 0 > 406.45453 > CV5 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > CC(=O)Nc1ccc(cc1)C(=O)O > 556-08-1 > VITIC > 0 > ACEDOBEN;DEANOACDB > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 179.17266 $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 5.2000 -1.5007 0.0000 C 0 0 3.9007 -2.2520 0.0000 O 0 0 3.9007 -3.7528 0.0000 N 0 0 2.8618 -4.3535 0.0000 O 0 0 4.9401 -4.3525 0.0000 O 0 0 5.2028 1.5300 0.0000 C 0 0 6.5035 2.2787 0.0000 O 0 0 6.5064 3.7795 0.0000 N 0 0 7.5464 4.3782 0.0000 O 0 0 5.4681 4.3812 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 6 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > ON(=O)OCC(CON(=O)O)(CON(=O)O)CON(=O)O > 78-11-5 > EPA2 > 0 > PENTAERTN > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 324.20013 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.0890 -4.7091 0.0000 O 0 0 1.8954 -4.8324 0.0000 N 0 0 1.4057 -5.9280 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 2 0 M END > ON(=O)C=Cc1occc1 > 699-18-3 > CCRIS > 0 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 141.12467 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 3 1 0 9 10 2 0 M END > COC1=CC(=O)C=CC1=O > 2880-58-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 138.12074 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.9200 0.7816 0.0000 C 0 0 -7.1654 -0.5148 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 M END > ON(=O)c1ccc(cc1)C(=O)OCC2CO2 > 115459-65-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 225.19804 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 4.9336 -3.1588 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CN(OC(=O)C)c1ccc(cc1)N=Nc2ccccc2 > 55936-77-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 269.2985 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.6331 3.6060 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5955 -2.7031 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 6 10 1 0 10 11 1 0 11 12 1 0 10 13 2 0 13 3 1 0 M END > COc1ccc(C=CC)c(OC)c1 > 17627-75-7 > CCRIS > 0 > . > RAMOS-OCAMPO,VE AND HSIA,MTS, MUTAGENICITY AND DNA-DAMAGING ACTIVITYOF CALAMUS OIL, ASARONE ISOMERS, AND DIMETHOXYPROPENYLBENZENE ANALOGUES,PHILLIP. ENTOMOL. 7(3):275-291, 1988 > 0 > 0 > 0 > 0 > 178.22766 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.6375 0.8603 0.0000 C 0 0 2.8853 2.0344 0.0000 Br 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 2 1 0 8 9 2 0 M END > ClC1=C(CBr)COC1=O > 199536-65-7 > CCRIS > 1 > . > LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENT S,CHEM. RES. TOXICOL.10(12):1427-1436, 1997 > 0 > 1 > 0 > 1 > 211.44106 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8894 2.7017 0.0000 O 0 0 4.9314 0.9035 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cccc2ccc(cc12)N(=O)O > 116530-07-5 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 1 > 0 > 0 > 189.21054 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 P 0 0 -2.3233 -0.1247 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 -1.2626 -2.2300 0.0000 N 0 0 0.0369 -2.9809 0.0000 C 0 0 0.0372 -4.4818 0.0000 C 0 0 1.0762 -5.0822 0.0000 Cl 0 0 -2.5609 -2.9829 0.0000 C 0 0 -2.5589 -4.4838 0.0000 C 0 0 -3.5969 -5.0858 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 2 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 1 0 13 14 1 0 14 15 1 0 M END > OC1CCOP(=O)(N1)N(CCCl)CCCl > NOCAS_M172 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 277.08536 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3239 -0.1258 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2641 -2.2299 0.0000 C 0 0 1.2652 -3.4299 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 2 8 1 0 8 9 3 0 M END > OC1(CCCCC1)C#N > 931-97-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 125.16833 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > ONC(=O)c1ccc(O)c(O)c1 > 69839-83-4 > EPA1 > 1 > DIDOX;VF-147 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 169.13478 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 5 1 0 11 12 2 0 M END > CC(C)CC1NC(=O)CNC1=O > 5845-67-0 > CCRIS > 0 > CYCLEUGLY > ALLEN,JS AND PANFILI,J, AMES SALMONELLA/MAMMALIAN-MICROSOME TESTING OFPEPTIDES AND PEPTIDE SYNTHESIS REAGENTS, MUTAT. RES. 170(1-2):23-29,1986 > 0 > 0 > 0 > 0 > 170.20896 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > C(=Cc1ccccc1)c2ccccc2 > 103-30-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.24508 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -6.4965 5.2441 0.0000 N 0 0 -5.4564 5.8426 0.0000 O 0 0 -7.5347 5.8458 0.0000 O 0 0 -9.0967 0.7401 0.0000 N 0 0 -9.0949 -0.4599 0.0000 O 0 0 -10.1370 1.3382 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 3 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 19 21 1 0 21 22 2 0 21 23 1 0 16 24 1 0 24 25 2 0 24 26 1 0 3 27 1 0 27 28 2 0 27 29 1 0 M END > Cc1c(cc(cc1N(=O)O)N=N(O)c2cc(c(C)c(c2)N(=O)O)N(=O)O)N(=O)O > 51857-25-1 > CCRIS > 1 > . > GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001 > 0 > 0 > 0 > 0 > 416.3434 > CV5 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.2781 -3.8165 0.0000 C 0 0 1.8565 -5.2005 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 4.2537 -4.1987 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 3.9258 -6.7752 0.0000 N 0 0 5.1163 -6.9263 0.0000 O 0 0 3.2000 -7.7307 0.0000 O 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 -7.5214 -3.7341 0.0000 N 0 0 -8.5584 -3.1303 0.0000 O 0 0 -7.5262 -4.9341 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 4 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 2 0 26 28 1 0 M END > Nc1nc(nc2c1ncn2c3ccc(cc3)N(=O)O)c4ccc(cc4)N(=O)O > 136112-70-4 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 381.34549 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Oc1c(Br)c(Br)c(Br)c(Br)c1Br > 608-71-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 488.59153 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 6.2391 -0.6002 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 M END > CC(O)COC(C)(C)C > 57018-52-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 132.20074 $$$$ SciTegic02060916132D 90 96 0 0 0 0 999 V2000 -25.0956 1.8901 0.0000 C 0 0 -23.9495 1.5345 0.0000 C 0 0 -23.6848 0.3640 0.0000 C 0 0 -22.8476 2.5546 0.0000 C 0 0 -21.6715 2.0974 0.0000 N 0 0 -20.5184 3.0871 0.0000 C 0 0 -19.3939 2.6681 0.0000 O 0 0 -20.7316 4.5144 0.0000 C 0 0 -20.0792 5.8594 0.0000 N 0 0 -18.5824 5.9689 0.0000 C 0 0 -17.9085 4.9760 0.0000 O 0 0 -17.9279 7.3195 0.0000 C 0 0 -18.2973 8.7733 0.0000 C 0 0 -19.4523 9.0988 0.0000 N 0 0 -17.2230 9.8203 0.0000 C 0 0 -17.5187 10.9833 0.0000 O 0 0 -15.7792 9.4136 0.0000 C 0 0 -15.4098 7.9599 0.0000 C 0 0 -13.9660 7.5532 0.0000 O 0 0 -13.6094 6.1126 0.0000 C 0 0 -12.1529 5.6928 0.0000 C 0 0 -11.2910 6.5277 0.0000 C 0 0 -11.7835 4.2391 0.0000 C 0 0 -12.8578 3.1920 0.0000 C 0 0 -14.3015 3.5987 0.0000 C 0 0 -15.6649 2.9711 0.0000 C 0 0 -16.6443 3.6645 0.0000 O 0 0 -15.8039 1.4768 0.0000 N 0 0 -17.1672 0.8491 0.0000 C 0 0 -16.8680 2.3301 0.0000 C 0 0 -17.7848 3.1043 0.0000 C 0 0 -15.4288 2.8844 0.0000 O 0 0 -14.3299 1.8888 0.0000 C 0 0 -13.1925 2.2712 0.0000 O 0 0 -14.6255 0.3184 0.0000 C 0 0 -15.8367 -0.5596 0.0000 C 0 0 -15.7118 -1.7531 0.0000 C 0 0 -16.9328 -0.0714 0.0000 C 0 0 -13.4089 0.0772 0.0000 N 0 0 -12.3989 0.7252 0.0000 C 0 0 -12.7388 -1.2624 0.0000 C 0 0 -11.5571 -1.4712 0.0000 O 0 0 -13.8310 -2.2945 0.0000 C 0 0 -15.0616 -2.0629 0.0000 N 0 0 -14.9432 -0.8688 0.0000 C 0 0 -15.3505 -3.5982 0.0000 C 0 0 -14.3981 -4.3281 0.0000 O 0 0 -16.8719 -4.3312 0.0000 C 0 0 -17.5116 -5.6669 0.0000 C 0 0 -19.0000 -5.3868 0.0000 C 0 0 -19.2494 -3.8108 0.0000 C 0 0 -17.8696 -3.1847 0.0000 N 0 0 -17.5886 -1.5630 0.0000 C 0 0 -16.6027 -0.8789 0.0000 O 0 0 -19.1473 -1.2696 0.0000 C 0 0 -19.5794 -0.0841 0.0000 N 0 0 -18.5655 1.0478 0.0000 C 0 0 -18.9765 2.1752 0.0000 O 0 0 -20.1906 -2.3496 0.0000 C 0 0 -21.3547 -2.0583 0.0000 C 0 0 -19.8611 -3.5035 0.0000 C 0 0 -14.6837 5.0655 0.0000 C 0 0 -16.1147 5.4591 0.0000 N 0 0 -16.4841 6.9129 0.0000 C 0 0 -14.9198 10.2512 0.0000 C 0 0 -19.2004 4.7570 0.0000 C 0 0 -18.4556 3.8160 0.0000 C 0 0 -18.6156 6.1840 0.0000 O 0 0 -19.5877 7.3038 0.0000 C 0 0 -19.1812 8.4329 0.0000 O 0 0 -21.1640 7.0416 0.0000 C 0 0 -22.0675 5.8494 0.0000 C 0 0 -23.2581 5.9996 0.0000 C 0 0 -21.6026 4.7431 0.0000 C 0 0 -21.3793 8.2631 0.0000 N 0 0 -20.4185 8.5404 0.0000 C 0 0 -22.7043 8.9615 0.0000 C 0 0 -22.8574 9.9497 0.0000 O 0 0 -23.7594 7.8914 0.0000 C 0 0 -23.5540 6.6562 0.0000 N 0 0 -22.3576 6.7492 0.0000 C 0 0 -25.0951 6.3999 0.0000 C 0 0 -25.8046 7.3676 0.0000 O 0 0 -25.8602 4.8945 0.0000 C 0 0 -27.2092 4.2833 0.0000 C 0 0 -26.9607 2.7893 0.0000 C 0 0 -25.3904 2.5064 0.0000 C 0 0 -24.7352 3.8727 0.0000 N 0 0 -23.1079 4.1192 0.0000 C 0 0 -22.4030 5.0903 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 36 38 1 0 35 39 1 0 39 40 1 0 39 41 1 0 41 42 2 0 41 43 1 0 43 44 1 0 44 45 1 0 44 46 1 0 46 47 2 0 46 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 48 1 0 52 53 1 0 53 54 2 0 53 55 1 0 55 56 1 0 56 57 1 0 57 29 1 0 57 58 2 0 55 59 1 0 59 60 1 0 59 61 1 0 25 62 2 0 62 20 1 0 62 63 1 0 63 64 2 3 64 12 1 0 64 18 1 0 17 65 1 0 8 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 69 70 2 0 69 71 1 0 71 72 1 0 72 73 1 0 72 74 1 0 71 75 1 0 75 76 1 0 75 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 80 81 1 0 80 82 1 0 82 83 2 0 82 84 1 0 84 85 1 0 85 86 1 0 86 87 1 0 87 88 1 0 88 84 1 0 88 89 1 0 89 4 1 0 89 90 2 0 M END > CC(C)C1NC(=O)C(NC(=O)C2=C(N)C(=O)C(=C3Oc4c(C)ccc(C(=O)NC5C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C6CCCN6C(=O)C(NC5=O)C(C)C)c4N=C23)C)C(C)OC(=O)C(C(C)C)N(C)C(=O)CN(C)C(=O)C7CCCN7C1=O > 50-76-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 1255.41704 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 4.0627 -1.0431 0.0000 O 0 0 3.4641 -0.0030 0.0000 N 0 0 1.9598 0.0000 0.0000 N 0 0 1.3858 1.3858 0.0000 C 0 0 0.0000 1.9598 0.0000 C 0 0 -1.3858 1.3858 0.0000 C 0 0 -1.9598 0.0000 0.0000 C 0 0 -1.3858 -1.3858 0.0000 C 0 0 0.0000 -1.9598 0.0000 C 0 0 1.3858 -1.3858 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 3 1 0 M END > O=NN1CCCCCCC1 > 20917-49-1 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 142.19886 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.6024 7.2012 0.0000 O 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > Oc1ccc(cc1)S(=O)(=O)c2ccc(O)cc2 > 80-09-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 250.27039 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2709 -1.9497 0.0000 O 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 2 1 0 10 11 2 0 M END > OC1(O)C(=O)NC(=O)NC1=O > 3237-50-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 160.08496 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.0400 -0.7593 0.0000 C 0 0 -4.9998 -1.3577 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -3.9579 -3.4569 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 Cl 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 9 1 0 19 13 1 0 M END > CC(C(=O)O)c1ccc2c(c1)[nH]c3ccc(Cl)cc23 > 53716-49-7 > CCRIS > 0 > CARPROFEN > KADOTANI,S, ARISAWA,M AND MARUYAMA,HB, MUTAGENICITY EXAMINATION OFSEVERAL NON- STEROIDAL ANTI-INFLAMMATORY DRUGS IN BACTERIAL SYSTEMS, MUTAT. RES.138(2-3): 133-136, 1984 > 0 > 0 > 0 > 0 > 273.71428 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.5568 -2.0994 0.0000 C 0 0 2.5969 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 M END > CCC(CO)N(=O)O > NOCAS_M557 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 121.13503 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 15 1 0 15 16 2 0 16 7 1 0 M END > OC(=O)CCCc1ccc(NCCCl)cc1 > 116505-53-4 > CCRIS > 1 > . > FERGUSON,LR, PALMER,BD AND DENNY,WA, MICROBIAL MUTAGENICITY OFCHLORAMBUCIL, ITS HALF-MUSTARD AND MITOMYCIN C. A MODIFIED SCREENING STRATEGYFOR GENETIC TOXICOLOGY OF BIS-ALKYLATING ANTI-TUMOUR DRUGS, A NTI-CANCER DRUGDES. 3(1): 67-76, 1988 > 0 > 1 > 0 > 1 > 241.71394 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Cc1ccc(Cl)cc1 > 106-43-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 126.58348 $$$$ SciTegic02060916132D 34 37 0 0 0 0 999 V2000 -1.5395 5.8509 0.0000 O 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 -3.8775 6.0115 0.0000 C 0 0 -3.8717 7.5123 0.0000 O 0 0 -5.1681 8.2686 0.0000 C 0 0 -6.4792 7.5150 0.0000 C 0 0 -7.7703 8.2733 0.0000 C 0 0 -7.7500 9.7861 0.0000 C 0 0 -6.4479 10.5248 0.0000 C 0 0 -6.4369 12.0218 0.0000 O 0 0 -5.1348 12.7606 0.0000 C 0 0 -3.8437 12.0023 0.0000 C 0 0 -3.8548 10.5053 0.0000 C 0 0 -2.8200 9.8975 0.0000 O 0 0 -5.1569 9.7665 0.0000 C 0 0 -5.1205 14.2614 0.0000 C 0 0 -4.0760 14.8521 0.0000 O 0 0 -6.1542 14.8709 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 13 15 1 0 15 5 1 0 15 9 2 0 11 16 1 0 16 17 2 0 16 18 1 0 2 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 29 30 2 0 29 31 1 0 31 21 1 0 31 25 2 0 27 32 1 0 32 33 2 0 32 34 1 0 M END > OC(COc1cccc2OC(=CC(=O)c12)C(=O)O)COc3cccc4OC(=CC(=O)c34)C(=O)O > 15826-37-6 > EPA1 > 0 > CROMOLYNN;CROMOLYN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 468.36653 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 F 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Fc1cc2cccnc2c3ncccc13 > 191861-19-5 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 1 > 198.19578 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 6 1 0 10 11 1 0 11 2 2 0 11 12 1 0 M END > Cc1cc(C)c2nsnc2c1N > 235760-37-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 179.24216 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 -1.5004 0.0000 C 0 0 -3.8991 -0.7525 0.0000 C 0 0 -5.1969 -1.5046 0.0000 C 0 0 -5.1945 -3.0046 0.0000 C 0 0 -3.8943 -3.7525 0.0000 C 0 0 -2.5964 -3.0004 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > ONc1cccc(c1)c2ccccc2 > 105361-85-1 > CCRIS > 0 > . > IOANNIDES,C, LEWIS,DFV, TRINICK,J, NEVILLE,S, SERTKAYA,NN, KAJBAF,MAND GORROD,JW, A RATIONALE FOR THE NON-MUTAGENICITY OF 2- AND 3-AMINOBIPHENYLS,CARCINOGENESIS 10(8):1403-1407, 1989 > 0 > 1 > 0 > 1 > 185.22184 > CV1 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2876 2.9981 0.0000 S 0 0 -0.2452 3.5926 0.0000 O 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > Nc1ccc2ccccc2c1S(=O)(=O)O > 81-16-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 223.24836 > TRAIN $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 Cl 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -2.5963 -1.7949 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 M END > OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl > 15307-79-6 > EPA1 > 0 > DICLOFENC;DICLOFDEA;DICLOFDIE;DICLDIOLA;DICLHOETP;DICLOFENK;DICLOFENA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 296.14864 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 6.3952 -3.7615 0.0000 O 0 0 5.5974 -4.6579 0.0000 C 0 0 5.9752 -5.7969 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 M END > OC(=O)CCCc1c[nH]c2ccccc12 > 133-32-4 > EPA1 > 0 > INDOLEBUT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 203.23712 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.3495 0.0668 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 N 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 C 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 8 1 0 17 18 2 0 18 19 1 0 19 6 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 22 2 3 22 1 1 0 M END > C1Cc2ccc3nc4ccc5ccccc5c4cc3c2C=C1 > 106589-49-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 281.35049 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 -4.3418 1.9923 0.0000 N 0 0 -5.5075 1.7075 0.0000 O 0 0 -4.0059 3.1443 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 5 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1cc2c(ccc3ccc4cccc1c4c23)N(=O)O > 91254-93-2 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 0 > 265.26344 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Oc1c(Cl)cc(Cl)cc1Cl > 88-06-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 197.44642 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 2 0 M END > Cc1occc1 > 534-22-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 82.10054 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 M END > C=CCNCC=C > 124-02-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 97.15824 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cc(cc(c1O)N(=O)O)N(=O)O > 534-52-1 > CCRIS > 0 > DNOC > HRELIA,P, VIGAGNI,F, MAFFEI,F, MOROTTI,M, COLACCI,A, PEROCCO,P,GRILLI,S AND CANTELLI-FORTI,G, GENETIC SAFETY EVALUATION OF PESTICIDES INDIFFERENT SHORT-TERM TESTS, MUTAT. RES. 321(4):219-228, 1994 > 0 > 0 > 0 > 0 > 202.1647 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -2.5765 7.5048 0.0000 C 0 0 -1.5343 8.0997 0.0000 O 0 0 -3.6126 8.1102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 1 0 16 18 1 0 18 2 1 0 18 19 1 0 M END > OC1COC(Nc2ccc(cc2)C(=O)O)C(O)C1O > 10396-68-6 > CCRIS > 0 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 0 > 0 > 0 > 269.2506 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5021 -3.1725 0.0000 C 0 0 -1.4639 -2.5707 0.0000 C 0 0 -0.4238 -3.1692 0.0000 O 0 0 -1.4500 -1.0600 0.0000 C 0 0 -2.4970 -0.4736 0.0000 C 0 0 0.0600 -1.0500 0.0000 O 0 0 -0.7000 0.2300 0.0000 C 0 0 -2.0200 1.0000 0.0000 C 0 0 -3.0606 0.4023 0.0000 O 0 0 -2.0200 2.5200 0.0000 C 0 0 -0.7000 3.3000 0.0000 C 0 0 0.6200 2.5200 0.0000 C 0 0 1.9300 3.3100 0.0000 C 0 0 3.2500 2.5400 0.0000 C 0 0 3.2600 1.0100 0.0000 C 0 0 1.9300 0.2500 0.0000 C 0 0 0.6200 1.0100 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 4 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 7 1 0 17 12 1 0 M END > CC(=O)C1(C)OC12C(=O)C=Cc3ccccc23 > 129833-03-0 > CCRIS > 0 > . > ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. ( 12):1227-1236,1990 > 0 > 0 > 0 > 1 > 228.24328 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 0.0024 -3.9168 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -1.0607 2.6698 0.0000 C 0 0 -0.0066 3.2432 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 3 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > CCc1c2ccccc2c(CC)c3c1ccc4ccccc34 > 16354-52-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 284.3942 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 M END > CC(=O)c1ccc[nH]1 > 1072-83-9 > EPA1 > 1 > ACPYRROL2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 109.12588 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 3 1 0 11 12 1 0 M END > COc1cc(N)c(OC)cc1N > 17626-02-7 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 1 > 168.19308 > CV5 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 14 9 1 0 M END > O1c2ccccc2Sc3ccccc13 > 262-20-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 200.25632 $$$$ SciTegic02060916132D 27 32 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.7248 -1.2135 0.0000 C 0 0 -3.5592 -2.5175 0.0000 N 0 0 -5.0592 -2.5177 0.0000 C 0 0 -5.8092 -3.8165 0.0000 C 0 0 -7.3092 -3.8167 0.0000 C 0 0 -8.0594 -2.5178 0.0000 C 0 0 -7.3096 -1.2186 0.0000 C 0 0 -5.8094 -1.2188 0.0000 C 0 0 -5.0972 0.1560 0.0000 C 0 0 -5.7073 1.5264 0.0000 C 0 0 -7.1991 1.6831 0.0000 C 0 0 -7.8092 3.0535 0.0000 C 0 0 -6.9275 4.2670 0.0000 C 0 0 -5.4358 4.1102 0.0000 C 0 0 -4.8257 2.7399 0.0000 C 0 0 -3.3339 2.5831 0.0000 N 0 0 -2.7248 1.2135 0.0000 C 0 0 -3.6065 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 19 1 0 24 25 2 0 25 26 1 0 26 7 1 0 26 27 2 0 27 10 1 0 27 18 1 0 M END > ON(=O)c1ccc2c(c1)c3nc4ccccc4c5c6ccccc6nc2c35 > 257948-44-0 > CCRIS > 1 > . > UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999 > 0 > 1 > 0 > 0 > 351.35752 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 8 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 5 2 0 18 19 1 0 19 20 1 0 19 21 2 0 21 3 1 0 21 22 1 0 M END > COc1cc2C(=O)c3cc(C)cc(O)c3C(=O)c2c(O)c1O > 7213-59-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 300.26287 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > C=Cc1cccnc1 > 1121-55-7 > CCRIS > 0 > . > BRUNNEMANN,KD, RIVENSON,A, CHENG,SC, SAA,V AND HOFFMANN,D, A STUDY OFTOBACCO CARCINOGENESIS XLVII. BIOASSAYS OF VINYLPYRIDINES FOR GENOTOXICITY ANDFOR TUMORIGENICITY IN A/J MICE, CANCER LETT. 65(2):10 7-113, 1992 > 0 > 0 > 0 > 0 > 105.13718 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 3.3050 3.4400 0.0000 C 0 0 4.1948 2.6347 0.0000 C 0 0 5.3472 2.9693 0.0000 C 0 0 5.1654 1.5080 0.0000 S 0 0 4.4028 0.2427 0.0000 C 0 0 4.0387 -1.2480 0.0000 C 0 0 4.8152 -2.5250 0.0000 N 0 0 4.0953 -3.8419 0.0000 C 0 0 2.8956 -3.8695 0.0000 O 0 0 4.8750 -5.1243 0.0000 C 0 0 4.1551 -6.4412 0.0000 C 0 0 4.9325 -7.7240 0.0000 C 0 0 4.2103 -9.0387 0.0000 C 0 0 2.7106 -9.0706 0.0000 C 0 0 1.9332 -7.7878 0.0000 C 0 0 2.6554 -6.4731 0.0000 C 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 2.9467 0.5893 0.0000 N 0 0 2.8254 2.0454 0.0000 C 0 0 1.5357 2.8086 0.0000 C 0 0 0.4897 2.2203 0.0000 O 0 0 1.5488 4.0085 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 6 17 1 0 17 18 2 0 17 19 1 0 19 5 1 0 19 20 1 0 20 2 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O > 113-98-4 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 334.39012 > CV5 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > Nc1ccc2ccc3cccc4ccc1c2c34 > 1606-67-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 217.26524 $$$$ SciTegic02060916132D 21 20 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 22.0998 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > CCCCCCC(O)CC=CCCCCCCCC(=O)O > 5323-95-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 298.46076 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 M END > OCCSN=O > 67616-44-8 > CCRIS > 1 > . > CARTER,MH AND JOSEPHY,PD, MUTAGENICITY OF THIONITRITES IN THE AMESTEST. THE BIOLOGICAL ACTIVITY OF THIYL FREE RADICALS,BIOCHEM. PHARMACOL.35(21):3847-3851, 1986 > 0 > 0 > 0 > 0 > 107.13159 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 O 0 0 1.6332 -2.2426 0.0000 N 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 2 0 M END > O=NN1CCNC1=O > 3844-63-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 115.0907 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.5737 -3.3991 0.0000 C 0 0 -2.5225 -2.8202 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 O 0 0 2.4732 -1.3190 0.0000 C 0 0 1.1708 -2.0228 0.0000 C 0 0 1.1661 -3.2228 0.0000 C 0 0 3.7709 -2.0306 0.0000 C 0 0 5.0733 -1.2849 0.0000 C 0 0 6.1107 -1.8879 0.0000 O 0 0 5.0772 -0.0849 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 12 19 1 0 19 8 2 0 19 20 1 0 20 21 1 0 21 3 1 0 21 7 2 0 M END > CCc1cccc2c3CCOC(CC)(CC(=O)O)c3[nH]c12 > 41340-25-4 > CCRIS > 0 > ETODOLAC > IWAKURA,K, TAMURA,H, KITAYAMA,E, HAMASU,Y, NAGASAWA,H, SUMI,N ANDNOMURA,A, MUTAGENICITY STUDIES OF ETODOLAC. (1). REVERSE MUTATION TEST ONBACTERIA, OYO YAKURI 40(6):723-726, 1990 > 1 > 0 > 0 > 0 > TRAIN > 287.35354 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 M END > CC=CCl > 590-21-6 > CCRIS > 1 > . > SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977 > 0 > 0 > 0 > 1 > 76.5248 > CV1 $$$$ SciTegic02060916132D 46 51 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 -3.9122 1.4966 0.0000 N 0 0 -5.2109 0.7445 0.0000 N 0 0 -6.5121 1.4924 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -11.7051 5.9955 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 -14.3023 6.0030 0.0000 N 0 0 -14.2976 7.5038 0.0000 N 0 0 -15.5946 8.2591 0.0000 C 0 0 -16.8929 7.5128 0.0000 C 0 0 -18.1965 8.2807 0.0000 C 0 0 -18.1922 9.7777 0.0000 C 0 0 -19.4866 10.5298 0.0000 C 0 0 -19.4823 12.0268 0.0000 C 0 0 -18.1835 12.7718 0.0000 C 0 0 -16.8890 12.0198 0.0000 C 0 0 -16.8934 10.5227 0.0000 C 0 0 -15.5989 9.7707 0.0000 C 0 0 -14.5597 10.3708 0.0000 N 0 0 -19.5027 7.5416 0.0000 S 0 0 -19.5140 6.3416 0.0000 O 0 0 -20.5365 8.1510 0.0000 O 0 0 -20.5474 6.9512 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 3 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 27 30 1 0 30 31 2 3 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 36 1 0 36 37 2 0 37 38 1 0 38 39 2 0 39 40 1 0 40 35 1 0 40 41 2 0 41 32 1 0 41 42 1 0 34 43 1 0 43 44 2 0 43 45 2 0 43 46 1 0 M END > Nc1c(cc(c2ccccc12)S(=O)(=O)O)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)O > 573-58-0 > EPA1 > 1 > CONGORED > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 652.69956 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.6212 1.4476 0.0000 C 0 0 -5.8711 2.7466 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 7 13 1 0 13 14 2 0 14 4 1 0 M END > ON(=O)c1ccc(OCC2CO2)cc1 > NOCAS_M253 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 197.18794 > CV4 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 2.0921 1.7360 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 S 0 0 0.0890 -0.4674 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 1 0 17 4 1 0 17 9 2 0 M END > c1ccc2c(c1)ccc3c4ccccc4sc23 > 239-35-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 234.3156 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.0136 -6.0070 0.0000 N 0 0 -0.0195 -7.2070 0.0000 O 0 0 1.0288 -5.4125 0.0000 O 0 0 -5.2080 -5.9890 0.0000 N 0 0 -5.2105 -7.1890 0.0000 O 0 0 -6.2462 -5.3873 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 12 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccccc1Nc2ccc(cc2N(=O)O)N(=O)O > 6358-23-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 279.24872 > CV3 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 -5.7023 2.3845 0.0000 C 0 0 -4.5959 3.3973 0.0000 O 0 0 -4.3335 1.9993 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > C1OC1c2ccc3ccc4cccc5ccc2c3c45 > 61695-74-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 244.28728 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(C)N(=O)O > 79-46-9 > EPA2 > 1 > NITROPR-2 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 91.10906 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 P 0 0 7.5394 0.1503 0.0000 O 0 0 7.5391 1.3502 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 7 10 1 0 M END > OCC(O)COP(=O)(O)O > 1319-69-3 > CCRIS > 0 > GLYCEROCA;GLYCEROFE;GLYCEROMG;GLYCEROMN;GLYCERPHO;GLYCEROPH > PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991 > 0 > 0 > 0 > 0 > 172.07372 > CV3 $$$$ SciTegic02060916132D 78 84 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 C 0 0 1.0351 3.6026 0.0000 O 0 0 -1.3039 3.7494 0.0000 O 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6078 5.9988 0.0000 C 0 0 -3.9044 5.2443 0.0000 O 0 0 -5.2060 5.9898 0.0000 C 0 0 -6.5016 5.2322 0.0000 O 0 0 -6.4943 3.7314 0.0000 C 0 0 -5.4519 3.1368 0.0000 O 0 0 -7.7899 2.9738 0.0000 C 0 0 -7.7847 1.4738 0.0000 C 0 0 -9.0812 0.7193 0.0000 C 0 0 -9.0770 -0.4807 0.0000 O 0 0 -10.3828 1.4648 0.0000 C 0 0 -11.6815 0.7125 0.0000 O 0 0 -12.9828 1.4602 0.0000 C 0 0 -12.9849 2.6602 0.0000 O 0 0 -14.2815 0.7080 0.0000 C 0 0 -15.5832 1.4534 0.0000 C 0 0 -16.8796 0.6989 0.0000 C 0 0 -17.9209 1.2953 0.0000 O 0 0 -16.8744 -0.8011 0.0000 C 0 0 -17.9116 -1.4047 0.0000 O 0 0 -15.5728 -1.5466 0.0000 C 0 0 -15.5686 -2.7466 0.0000 O 0 0 -14.2763 -0.7921 0.0000 C 0 0 -10.3880 2.9648 0.0000 C 0 0 -11.4293 3.5611 0.0000 O 0 0 -9.0916 3.7193 0.0000 C 0 0 -5.2112 7.4898 0.0000 C 0 0 -6.5120 8.2384 0.0000 O 0 0 -6.5151 9.7392 0.0000 C 0 0 -5.4769 10.3410 0.0000 O 0 0 -7.8159 10.4878 0.0000 C 0 0 -7.8211 11.9878 0.0000 C 0 0 -9.1227 12.7333 0.0000 C 0 0 -9.1268 13.9333 0.0000 O 0 0 -10.4192 11.9789 0.0000 C 0 0 -11.4605 12.5753 0.0000 O 0 0 -10.4140 10.4789 0.0000 C 0 0 -11.4512 9.8753 0.0000 O 0 0 -9.1124 9.7334 0.0000 C 0 0 -3.9148 8.2443 0.0000 C 0 0 -3.9169 9.7451 0.0000 O 0 0 -2.6186 10.4982 0.0000 C 0 0 -1.5784 9.9000 0.0000 O 0 0 -2.6208 11.9990 0.0000 C 0 0 -1.3243 12.7535 0.0000 C 0 0 -1.3295 14.2535 0.0000 C 0 0 -0.2923 14.8571 0.0000 O 0 0 -2.6311 14.9991 0.0000 C 0 0 -2.6352 16.1991 0.0000 O 0 0 -3.9275 14.2446 0.0000 C 0 0 -4.9688 14.8410 0.0000 O 0 0 -3.9224 12.7446 0.0000 C 0 0 -2.6131 7.4988 0.0000 C 0 0 -1.3145 8.2511 0.0000 O 0 0 -0.0131 7.5034 0.0000 C 0 0 -0.0110 6.3034 0.0000 O 0 0 1.2855 8.2556 0.0000 C 0 0 2.5872 7.5102 0.0000 C 0 0 3.8837 8.2647 0.0000 C 0 0 4.9250 7.6683 0.0000 O 0 0 3.8784 9.7647 0.0000 C 0 0 4.9156 10.3683 0.0000 O 0 0 2.5768 10.5102 0.0000 C 0 0 2.5726 11.7102 0.0000 O 0 0 1.2804 9.7557 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 33 1 0 32 34 1 0 34 35 1 0 34 36 2 0 36 28 1 0 24 37 1 0 37 38 1 0 37 39 2 0 39 20 1 0 16 40 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 45 2 0 45 46 1 0 46 47 1 0 46 48 2 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 2 0 52 44 1 0 40 53 1 0 53 54 1 0 54 55 1 0 55 56 2 0 55 57 1 0 57 58 2 0 58 59 1 0 59 60 1 0 59 61 2 0 61 62 1 0 61 63 1 0 63 64 1 0 63 65 2 0 65 57 1 0 53 66 1 0 66 14 1 0 66 67 1 0 67 68 1 0 68 69 2 0 68 70 1 0 70 71 2 0 71 72 1 0 72 73 1 0 72 74 2 0 74 75 1 0 74 76 1 0 76 77 1 0 76 78 2 0 78 70 1 0 M END > Oc1cc(cc(O)c1O)C(=O)OCC2OC(OC(=O)c3cc(O)c(OC(=O)c4cc(O)c(O)c(O)c4)c(O)c3)C(OC(=O)c5cc(O)c(O)c(O)c5)C(OC(=O)c6cc(O)c(O)c(O)c6)C2OC(=O)c7cc(O)c(O)c(O)c7 > 1401-55-4 > CCRIS > 0 > . > WATANABE,K, SASAKI,T AND KAWAKAMI,K, COMPARISONS OF CHEMICALLY-INDUCEDMUTATION AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 AND TA2638,AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PKM101 : COLLABORATIVE STUDY III ANDEVALUATION OF THE USEFULNESS OF THESE STRAINS, MUTAT. RES. 416(3):169-181,1998 > 0 > 0 > 0 > 0 > 1092.78144 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 M END > CCN(CC)N=O > 55-18-5 > VITIC > 1 > NITROSODI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 102.135 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > CC(=O)c1ccc(cc1)N(=O)O > 100-19-6 > VITIC > 1 > DR9510451 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 167.16196 > CV3 $$$$ SciTegic02060916132D 52 61 0 0 0 0 999 V2000 9.3316 6.3161 0.0000 C 0 0 8.8376 5.2225 0.0000 O 0 0 9.7113 4.0033 0.0000 C 0 0 11.3204 4.1105 0.0000 C 0 0 11.8712 5.1766 0.0000 O 0 0 12.0853 2.8645 0.0000 C 0 0 13.5615 2.6950 0.0000 N 0 0 13.8544 1.2560 0.0000 C 0 0 12.5626 0.5095 0.0000 C 0 0 11.5256 1.5564 0.0000 C 0 0 9.9623 1.4307 0.0000 C 0 0 9.0838 0.2300 0.0000 C 0 0 7.6474 0.7225 0.0000 C 0 0 7.6404 2.1970 0.0000 N 0 0 9.0891 2.6459 0.0000 C 0 0 6.4218 -0.1438 0.0000 C 0 0 6.5321 -1.3387 0.0000 O 0 0 5.0605 0.4827 0.0000 N 0 0 4.7803 1.9243 0.0000 C 0 0 3.3011 2.1193 0.0000 C 0 0 2.7439 0.7553 0.0000 C 0 0 3.7617 -0.2389 0.0000 C 0 0 3.5320 -1.6828 0.0000 C 0 0 4.4489 -2.4569 0.0000 O 0 0 2.0045 -2.1998 0.0000 C 0 0 1.6640 -3.6606 0.0000 O 0 0 2.5391 -4.4818 0.0000 C 0 0 0.9100 -1.1840 0.0000 C 0 0 -0.6001 -1.3239 0.0000 N 0 0 -1.1581 0.0409 0.0000 C 0 0 -0.0197 1.0459 0.0000 C 0 0 1.2516 0.2729 0.0000 C 0 0 -2.6206 0.3781 0.0000 C 0 0 -3.4384 -0.5001 0.0000 O 0 0 -3.0600 1.8100 0.0000 N 0 0 -2.1400 3.0400 0.0000 C 0 0 -3.0100 4.2500 0.0000 C 0 0 -4.1700 5.3200 0.0000 C 0 0 -4.5000 3.8000 0.0000 C 0 0 -4.5000 2.3100 0.0000 C 0 0 -5.8800 1.5900 0.0000 C 0 0 -7.1700 2.3100 0.0000 C 0 0 -8.2086 1.7089 0.0000 O 0 0 -7.1500 3.9100 0.0000 C 0 0 -8.3000 4.9200 0.0000 N 0 0 -7.6700 6.2200 0.0000 C 0 0 -6.2800 6.1700 0.0000 C 0 0 -5.5331 7.1092 0.0000 C 0 0 -5.8600 4.6100 0.0000 C 0 0 14.5792 3.7949 0.0000 C 0 0 15.7497 3.5301 0.0000 O 0 0 14.2237 4.9410 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 3 1 0 15 11 2 0 13 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 18 1 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 21 1 0 32 28 2 0 30 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 37 1 0 39 40 1 0 40 35 1 0 40 41 2 3 41 42 1 0 42 43 2 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 47 49 1 0 49 39 1 0 49 44 2 0 7 50 1 0 50 51 2 0 50 52 1 0 M END > COc1c(O)c2N(CCc2c3cc([nH]c13)C(=O)N4CCc5c4c(O)c(OC)c6[nH]c(cc56)C(=O)N7CC8CC89C7=CC(=O)c%10[nH]cc(C)c9%10)C(=O)N > 69866-21-3 > CCRIS > 0 > CC-1065 > HARBACH,PR, TRZOS,RJ, MAZUREK,JH, ZIMMER,DM, PETZOLD,GL AND BHUYAN,BK,GENOTOXICITY OF THE ANTITUMOR ANTIBIOTIC CC-1065, MUTAGENESIS 1(6):407-410,1986 > 0 > 0 > 0 > 1 > 703.70002 > CV5 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -1.2143 2.5729 0.0000 C 0 0 -0.2983 1.7977 0.0000 O 0 0 -0.5600 0.3300 0.0000 C 0 0 -2.0600 0.7600 0.0000 O 0 0 -2.4800 -0.7000 0.0000 O 0 0 -1.0000 -1.1200 0.0000 C 0 0 -1.5116 -2.2055 0.0000 C 0 0 0.2600 -1.9900 0.0000 O 0 0 1.4800 -1.0500 0.0000 C 0 0 3.0000 -1.3200 0.0000 C 0 0 4.0100 -0.1400 0.0000 C 0 0 3.4800 1.2900 0.0000 C 0 0 1.9500 1.5700 0.0000 C 0 0 0.9500 0.3800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 3 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 3 1 0 14 9 1 0 M END > COC12OOC1(C)Oc3ccccc23 > 128753-82-2 > CCRIS > 1 > . > ADAM,W, ALBRECHT,O, FEINEIS,E, REUTHER,I, SAHA-MOELLER,CR,SEUFERT-BAUMBACH,P AND WILD,D, BENZOFURAN DIOXETANES, A NEW CLASS OF MUTAGENICAGENTS: SYNTHESIS BY PHOTOOXYGENATION OF BENZOFURAN DERIVATIVES, LIEBIGS ANN.CHEM. (1):33-40, 1991 > 0 > 0 > 0 > 1 > 194.184 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 C 0 0 -3.6187 1.4919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 N 0 0 5.5870 4.6698 0.0000 C 0 0 5.9614 5.8100 0.0000 O 0 0 6.3875 3.7758 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 6 13 2 0 13 14 1 0 14 15 1 0 15 5 2 0 15 16 1 0 16 17 2 0 17 3 1 0 17 18 1 0 M END > COc1cc2c(CCNC(=O)C)c[nH]c2cc1O > 2208-41-5 > EPA1 > 0 > OHMELATO6 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 248.27774 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > C[Si](C)(C)CN(N=O)C(=O)N > 39482-21-8 > CCRIS > 1 > . > HAKURA,A, KOHDA,K AND KAWAZOE,Y, STUDIES ON CHEMICAL CARCINOGENS ANDMUTAGENS. XXXIX. MUTAGENIC N-TRIMETHYLSILYLMETHYL-N-NITROSOUREA AS A BIOLOGICALALKYLATING AGENT EQUIVALENT TO N-METHYL-N-NITROSOUREA (MNU), MUTAT. RES.157(1):87-93, 1985 > 0 > -1 > 0 > 1 > 175.26111 > CV4 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 1 0 M END > ClC(CBr)CBr > 51483-40-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 236.3328 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -8.8299 -0.9266 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Cc1ccc(Nc2ccc(cc2)N(=O)O)cc1 > 620-89-3 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, MUTAGENICITY OF THE ANTISCHISTOSOMALAGENT AMOSCANATE AND ITS HYDROLYTIC AND RELATED PARA SUBSTITUTED4-NITRODIPHENYLAMINE PRODUCTS, MED. SCI. RES. 20(10):365-368, 1992 > 0 > 1 > 0 > 0 > 230.26245 > CV2 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 4.9354 -4.3533 0.0000 C 0 0 3.8971 -3.7516 0.0000 C 0 0 2.8571 -4.3503 0.0000 C 0 0 3.8985 -2.2508 0.0000 O 0 0 5.1985 -1.5008 0.0000 C 0 0 6.2374 -2.1015 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 5.1760 1.5169 0.0000 C 0 0 5.1770 2.7169 0.0000 O 0 0 4.3095 1.0178 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 8 14 1 0 14 15 2 0 14 16 1 0 M END > CC(C)OC(=O)CC(O)(CC(=O)O)C(=O)O > NOCAS_M555 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 234.20326 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8329 -3.0529 0.0000 O 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 0.0000 2.4760 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 5 1 0 10 11 2 0 7 12 1 0 M END > OCC(O)C1OC(=C(O)C1=O)O > 134-03-2 > EPA1 > 0 > ASCORBATE;ASCORBBIS;ASCORBACA;FE2ASCORB;MAGNESACS;ASCORBAMN;ASCORBATK;ASCORBANA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 176.12411 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 5.4751 -2.4372 0.0000 O 0 0 4.4400 -1.8300 0.0000 C 0 0 3.1700 -2.5400 0.0000 C 0 0 1.9000 -1.8300 0.0000 C 0 0 -0.6300 -1.8300 0.0000 C 0 0 -1.9000 -2.5400 0.0000 C 0 0 -3.1700 -1.8100 0.0000 C 0 0 -3.1700 -0.3400 0.0000 C 0 0 -4.4400 0.4200 0.0000 C 0 0 -4.4400 1.8900 0.0000 C 0 0 -3.1700 2.6100 0.0000 C 0 0 -1.9000 1.8700 0.0000 C 0 0 -1.9000 0.3800 0.0000 C 0 0 -0.6300 -0.3800 0.0000 C 0 0 0.6300 0.3300 0.0000 C 0 0 0.6300 1.7800 0.0000 C 0 0 1.9000 2.5000 0.0000 C 0 0 3.1700 1.7800 0.0000 C 0 0 3.1700 0.3300 0.0000 C 0 0 4.4400 -0.3800 0.0000 C 0 0 5.4751 0.2272 0.0000 O 0 0 1.9000 -0.3800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 2 1 0 20 21 1 0 19 22 2 0 22 4 1 0 22 15 1 0 M END > OC1C=C2c3ccc4ccccc4c3c5cccc(C1O)c25 > NOCAS_M27 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 286.32396 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.4057 -5.9280 0.0000 C 0 0 1.8954 -4.8324 0.0000 N 0 0 3.0890 -4.7091 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.5206 5.8834 0.0000 O 0 0 -2.0571 7.3100 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 -0.0936 5.8834 0.0000 C 0 0 -2.9353 8.5239 0.0000 N 0 0 -2.4457 9.6194 0.0000 O 0 0 -4.1289 8.4005 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 2 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 2 0 19 20 1 0 20 6 2 0 M END > CN(C)CNc1oc(C=Cc2oc(cc2)N(=O)O)nn1 > 55738-54-0 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 281.2679 > CV4 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.0000 -2.2607 0.0000 O 0 0 0.0000 -1.0607 0.0000 C 0 0 1.0607 0.0000 0.0000 C 0 0 0.0000 1.0607 0.0000 C 0 0 -1.0607 0.0000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 2 1 0 M END > O=C1CCO1 > 57-57-8 > VITIC > 1 > PROPIOLAC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 1 > 72.06266 > TRAIN $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 M END > NC(=O)c1ccccc1O > 65-45-2 > VITIC > 0 > SALICYLAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 137.13598 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 M END > CC1CCN(CC1)N=O > 15104-03-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 128.17228 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 3.6378 -0.9001 0.0000 C 0 0 2.5988 -1.5004 0.0000 Si 0 0 3.6383 -2.0999 0.0000 C 0 0 2.5997 -3.0012 0.0000 C 0 0 3.8995 -3.7516 0.0000 C 0 0 3.9005 -5.2525 0.0000 C 0 0 5.2002 -6.0029 0.0000 O 0 0 5.2012 -7.5037 0.0000 C 0 0 6.5009 -8.2541 0.0000 C 0 0 7.1744 -9.5060 0.0000 C 0 0 7.9217 -8.2054 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 Si 0 0 -3.6378 0.9001 0.0000 C 0 0 -3.6383 2.0999 0.0000 C 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8995 3.7516 0.0000 C 0 0 -3.9005 5.2525 0.0000 C 0 0 -5.2002 6.0029 0.0000 O 0 0 -5.2012 7.5037 0.0000 C 0 0 -6.5009 8.2541 0.0000 C 0 0 -7.1744 9.5060 0.0000 C 0 0 -7.9217 8.2054 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 18 20 1 0 18 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 26 1 0 M END > C[Si](C)(CCCOCC1CO1)c2ccc(cc2)[Si](C)(C)CCCOCC3CO3 > 18715-54-3 > CCRIS > 1 > . > SCHWEIKL,H SCHMALZ,G AND WEINMANN,W MUTAGENIC ACTIVITY OF STRUCTURALLYRELATED OXIRANES AND SILORANES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.521(1-2):19-27, 2002 > 0 > -1 > 0 > 1 > 422.70571 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 -5.6803 -0.5690 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -4.6442 -2.3706 0.0000 C 0 0 -5.6822 -1.7688 0.0000 C 0 0 -3.3407 -0.4229 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 M END > CC(C)(C)OCC1CO1 > NOCAS_M205 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 130.18485 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 Cl 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > ClC(=O)c1ccc(Cl)cc1Cl > 89-75-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 209.45712 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1ccc(O)c(C)c1 > 105-67-9 > EPA3 > 1 > DR0003885 > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 122.1644 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -7.3365 -3.0129 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -6.2950 -4.8113 0.0000 O 0 0 -4.9980 -2.8585 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -6.3023 -0.6119 0.0000 C 0 0 -7.3397 -1.2150 0.0000 O 0 0 -6.3062 0.5881 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 12 1 0 20 15 1 0 13 21 2 0 21 9 1 0 M END > CC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1 > 6098-44-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 281.3059 > TRAIN $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > NCCCCCCCCCCC(=O)O > 2432-99-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 201.30582 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > NCCCl > 689-98-5 > CCRIS > 1 > DR9602185 > STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GL UTATHIONE, MUTAT. RES.206(4): 459-465, 1988 > 0 > 1 > 0 > 1 > 79.52874 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 2 1 0 11 6 1 0 10 12 1 0 M END > OC1=CC=CC2=CC=CN(=C12)O > 1127-45-3 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 0 > 163.17326 > CV4 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 O 0 0 -9.0951 4.9462 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 M END > CCCCc1ccc(cc1)N=Cc2ccc(OC)cc2 > 26227-73-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 267.36544 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -3.3560 1.3452 0.0000 O 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.0907 -2.3426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 12 13 1 0 M END > CN1C(=O)NC(=O)c2c1ncn2C > 83-67-0 > VITIC > 0 > THEOBSANA;THEOBROMI;THEOBSACA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 180.16402 > TRAIN $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CC(O)CC(=O)Nc1ccc(O)cc1 > 19213-09-3 > CCRIS > 0 > DEETBUCET > NOHMI,T, ISHIDATE,M,JR, HIRATSUKA,A AND WATABE,T, MECHANISM OFMETABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 195.21512 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > OC(=O)c1ccc(cc1)N(=O)O > 62-23-7 > CCRIS > 1 > JM-290;NITROBEZP > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 169.13478 > CV1 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -5.2255 1.9956 0.0000 C 0 0 -4.1130 1.5458 0.0000 C 0 0 -2.7880 -0.4969 0.0000 C 0 0 -1.2698 0.3036 0.0000 C 0 0 -1.2698 -1.0765 0.0000 C 0 0 0.0000 -1.7666 0.0000 C 0 0 1.1042 -1.0765 0.0000 C 0 0 1.1042 0.3036 0.0000 C 0 0 0.9974 1.4989 0.0000 C 0 0 2.2911 0.9937 0.0000 C 0 0 3.4781 0.3036 0.0000 C 0 0 3.4781 -1.0765 0.0000 C 0 0 2.2911 -1.6838 0.0000 C 0 0 1.7794 -2.7692 0.0000 C 0 0 3.8707 -1.7523 0.0000 C 0 0 4.4595 -0.7066 0.0000 O 0 0 4.4823 -2.7848 0.0000 O 0 0 0.0000 0.9937 0.0000 C 0 0 0.0000 2.4015 0.0000 C 0 0 -1.2698 3.0916 0.0000 C 0 0 -2.5672 2.4015 0.0000 C 0 0 -3.6223 2.9731 0.0000 O 0 0 -2.5672 0.9937 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 7 1 0 13 14 1 0 13 15 1 0 15 16 2 0 15 17 1 0 8 18 1 0 18 4 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 0 21 23 1 0 23 4 1 0 M END > CC1CC23CCC4C(C)(CCCC4(C)C(=O)O)C2CCC1(O)C3 > 5711-16-0 > CCRIS > 0 > . > PEZZUTO,JM, COMPADRE,CM, SWANSON,SM, NANAYAKKARA,NPD AND KINGHORN,AD,METABOLICALLY ACTIVATED STEVIOL, THE AGLYCONE OF STEVIOSIDE, IS MUTAGENIC, PROC.NATL. ACAD. SCI. U. S. A. 82(8):2478-2482, 1985 > 0 > 0 > 0 > 0 > 320.46628 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 M END > O=C1CCCCC1=O > 765-87-7 > EPA1 > 1 > CYCLOHE12 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 112.12651 > CV3 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 M END > CCCC=CC=O > 6728-26-3 > CCRIS > 1 > DR9604934 > EDER,E, DEININGER,C, NEUDECKER,T AND DEININGER,D, MUTAGENICITY OFBETA-ALKYL SUBSTITUTED ACROLEIN CONGENERS IN THE SALMONELLA TYPHIMURIUM STRAINTA100 AND GENOTOXICTY TESTING IN THE SOS CHROMOTEST, ENVI RON. MOL. MUTAGEN.19(4):338-345, 1992 > 0 > 0 > 0 > 1 > 98.143 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -2.5610 9.4504 0.0000 O 0 0 -2.5636 8.2504 0.0000 N 0 0 -3.6043 7.6530 0.0000 O 0 0 -1.2652 7.4976 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 8 23 2 0 23 4 1 0 M END > ON(=O)c1cccc(NS(=O)(=O)c2cccc3cccnc23)c1 > 158729-25-0 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 0 > 331.34642 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > OC(=O)C(Cl)CCl > 565-64-0 > CCRIS > 0 > . > WATANABE,K, SAKAMOTO,K AND SASAKI,T, COMPARISONS ON CHEMICALLY-INDUCEDMUTAGENICITY AMONG FOUR BACTERIAL STRAINS, SALMONELLA TYPHIMURIUM TA102 ANDTA2638, AND ESCHERICHIA COLI WP2/PKM101 AND WP2 UVRA/PK M101: COLLABORATIVE STUDY1, MUTAT. RES. 361(2-3):143-155, 1996 > 0 > 1 > 0 > 1 > 142.96866 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 0 M END > C=CC=O > 107-02-8 > EPA1 > 1 > ACROLEIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 56.06326 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 9.5358 -0.7380 0.0000 O 0 0 9.0458 -1.8334 0.0000 N 0 0 9.7497 -2.8052 0.0000 O 0 0 7.5554 -1.9869 0.0000 C 0 0 6.5517 -0.8722 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.3382 -2.9741 0.0000 C 0 0 6.8054 -3.2859 0.0000 S 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 M END > ON(=O)c1cc(cs1)C(=O)Nc2ccccc2Br > 146795-43-9 > CCRIS > 1 > . > HRELIA,P, VIGAGNI,F, MOROTTI,M, FORTI,GC, BARBIERI,CL, SPINELLI,D ANDLAMARTINA,L, MECHANISM OF GENOTOXICITY AND ELECTRON DENSITY DISTRIBUTION BY NMROF 5-NITRO-3-THIOPHENECARBOXAMIDES, A NOVEL GROUP OF DIRECT-ACTING MUTAGENS INSALMONELLA TYPHIMURIUM, CHEM.-BIOL. INTERACT. 86(3):229-254, 1993 > 0 > 1 > 0 > 0 > 329.16976 > CV1 $$$$ SciTegic02060916132D 29 29 0 0 0 0 999 V2000 22.8494 -11.4794 0.0000 C 0 0 22.1420 -10.5101 0.0000 C 0 0 20.6496 -10.6691 0.0000 C 0 0 19.7650 -9.4568 0.0000 C 0 0 18.2726 -9.6158 0.0000 C 0 0 17.3879 -8.4035 0.0000 C 0 0 15.8955 -8.5625 0.0000 C 0 0 15.0108 -7.3501 0.0000 C 0 0 13.5185 -7.5092 0.0000 C 0 0 12.6338 -6.2968 0.0000 C 0 0 11.1414 -6.4558 0.0000 C 0 0 10.2567 -5.2435 0.0000 C 0 0 8.7644 -5.4025 0.0000 C 0 0 7.8797 -4.1902 0.0000 C 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 5.9888 -2.0397 0.0000 O 0 0 4.0102 -3.2959 0.0000 O 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 0.0000 2.4760 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 2 3 25 26 1 0 25 27 1 0 27 22 1 0 27 28 2 0 24 29 1 0 M END > CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=C(O)C1=O)O > 137-66-6 > CCRIS > 0 > ISOASCPAL > PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991 > 0 > 1 > 0 > 0 > 414.53292 > CV1 $$$$ SciTegic02060916132D 32 32 0 0 0 0 999 V2000 3.9040 0.4424 0.0000 C 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 I 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 1.0351 3.6026 0.0000 O 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6078 5.9988 0.0000 C 0 0 -2.6103 7.1988 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 I 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 N 0 0 -3.8933 -3.7570 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -2.8509 -5.8560 0.0000 O 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1877 -7.2109 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 I 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 13 20 2 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 30 1 0 22 31 2 0 31 10 1 0 31 32 1 0 M END > CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I > 107793-72-6 > CCRIS > 0 > IOXILAN > MISHIMA,M, HORIUCHI,K, FUKUDA,T, HASEGAWA,T AND INOUE,M, A REVERSEMUTATION TEST OF IOXILAN IN BACTERIA, YAKURI TO CHIRYO 21(SUPPL. 6):S1571-S1574,1993 > 0 > 0 > 0 > 0 > 791.11187 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 1.1422 -3.3405 0.0000 Cl 0 0 1.6307 -2.2444 0.0000 P 0 0 0.4372 -2.3696 0.0000 O 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 3.1234 -2.0885 0.0000 N 0 0 4.1045 -3.2061 0.0000 C 0 0 5.4752 -2.5968 0.0000 C 0 0 5.3194 -1.1050 0.0000 O 0 0 3.8523 -0.7922 0.0000 C 0 0 3.3584 0.3015 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 2 0 2 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 M END > ClP(=O)(N1CCOC1=O)N2CCOC2=O > 68641-49-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 254.56488 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 2 1 0 M END > ClC1=C(Cl)C(=O)OC1 > 62674-12-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 152.96348 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 Cl 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 9 1 0 16 17 1 0 17 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 M END > ON(=O)c1ccc2Oc3cc(Cl)c(Cl)cc3Oc2c1 > 71721-78-3 > CCRIS > 1 > . > DONNELLY,KC, JONES,DH AND SAFE,S, THE BACTERIAL MUTAGENICITY OFNITROPOLYCHLORINATED DIBENZO-P-DIOXINS, MUTAT. RES. 169(1-2):17-22,1986 > 0 > 1 > 0 > 0 > 300.09428 > CV5 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 7.7999 -1.2000 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 4.9391 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 F 0 0 1.3000 1.9500 0.0000 F 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 11 13 1 0 2 14 1 0 14 15 2 0 14 16 1 0 M END > NC(CSC(F)(F)C(F)(F)C(F)F)C(=O)O > 98640-41-6 > CCRIS > 0 > . > GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985 > 0 > 0 > 0 > 0 > 271.18069 > CV2 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 O 0 0 6.4855 -8.2648 0.0000 P 0 0 7.5257 -7.6666 0.0000 O 0 0 7.8102 -9.0302 0.0000 O 0 0 8.8500 -8.4312 0.0000 C 0 0 5.1873 -7.5117 0.0000 O 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.2297 -5.4127 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 8 21 1 0 M END > COP(=O)(OC)OC(=CC(=O)OC(C)c1ccccc1)C > 7700-17-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 314.27082 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 C 0 0 1.0157 -3.6164 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 2 0 M END > COC(=O)c1occc1 > 611-13-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 126.11004 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > OCc1ccc(O)cc1 > 623-05-2 > EPA1 > 0 > DR9600341 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 124.13722 > CV1 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 -2.3437 -10.3593 0.0000 C 0 0 -1.3047 -9.7589 0.0000 C 0 0 -1.3042 -8.2581 0.0000 C 0 0 -0.0047 -7.5072 0.0000 C 0 0 -0.0043 -6.0064 0.0000 C 0 0 -1.3025 -5.2533 0.0000 C 0 0 -1.3009 -4.0533 0.0000 C 0 0 1.2952 -5.2556 0.0000 C 0 0 1.2956 -3.7547 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5562 -2.4033 0.0000 O 0 0 2.5973 -1.5030 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8935 -3.7569 0.0000 O 0 0 3.8914 -5.2577 0.0000 C 0 0 5.1879 -6.0122 0.0000 C 0 0 5.1828 -7.5122 0.0000 C 0 0 3.8812 -8.2578 0.0000 C 0 0 2.5847 -7.5034 0.0000 C 0 0 2.5898 -6.0034 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 10 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 M END > CCCCC(CC)COP(=O)(Oc1ccccc1)Oc2ccccc2 > NOCAS_M542 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 362.39974 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 N 0 0 -6.4954 0.7438 0.0000 C 0 0 -7.7969 1.4897 0.0000 C 0 0 -9.0936 0.7355 0.0000 C 0 0 -9.0888 -0.7645 0.0000 C 0 0 -7.7874 -1.5103 0.0000 C 0 0 -6.4907 -0.7562 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > c1ccc(nc1)c2cccc(n2)c3ccccn3 > 1148-79-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 233.26794 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 Cl 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc(C=Cc2cccc(Cl)c2)cc1 > 93535-04-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 229.70478 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CS(=O)(=O)c1ccc(Cl)cc1 > 98-57-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 190.64728 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 7 1 0 11 13 1 0 M END > CN(C)C(=O)OC1=CC=CN(=C1)C > 101-26-8 > VITIC > 0 > PYRIDOSTG;PYRIDOSTI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 182.21965 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 8.8268 -8.1110 0.0000 O 0 0 7.7876 -6.0110 0.0000 C 0 0 8.8268 -5.4110 0.0000 O 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 2 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 2 0 22 15 1 0 M END > CC(Cc1ccc(O)c(O)c1)C(C)Cc2ccc(O)c(O)c2 > 500-38-9 > CCRIS > 0 > NORDIHGUA > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y85 > 0 > 0 > 0 > 0 > 302.36488 > CV1 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.4230 -3.6079 0.0000 C 0 0 -5.4230 -2.1289 0.0000 C 0 0 -4.1233 -1.3894 0.0000 C 0 0 -2.8236 -2.1289 0.0000 C 0 0 -2.8236 -3.6079 0.0000 C 0 0 -4.1233 -4.3250 0.0000 C 0 0 -1.5238 -4.3250 0.0000 N 0 0 -0.2241 -3.6079 0.0000 C 0 0 -0.2241 -2.1289 0.0000 C 0 0 1.0756 -1.3670 0.0000 C 0 0 1.0532 0.1345 0.0000 N 0 0 -0.2465 0.9188 0.0000 C 0 0 -0.2689 2.3978 0.0000 C 0 0 -1.5911 3.1597 0.0000 C 0 0 -2.9132 2.3754 0.0000 C 0 0 -2.9132 0.9188 0.0000 C 0 0 -1.5687 0.1345 0.0000 C 0 0 -1.5238 -1.3894 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 4 1 0 18 9 1 0 M END > c1ccc2c(c1)ncc3cnc4ccccc4c23 > 195-27-7 > CCRIS > 0 > . > UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999 > 0 > 1 > 0 > 0 > 230.264 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 3 0 M END > C=CC#N > 107-13-1 > VITIC > 1 > ACRYLONIT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 53.06262 > TRAIN $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 6 1 0 M END > COC(=O)Nc1nc2ccc(O)cc2[nH]1 > 22769-68-2 > CCRIS > 0 > DR9604502 > SARRIF,AM, ARCE,GT, KRAHN,DF, O'NEIL,RM AND REYNOLDS,VL, EVALUATION OFCARBENDAZIM FOR GENE MUTATIONS IN THE SALMONELLA/AMES PLATE-INCORPORATION ASSAY:THE ROLE OF AMINOPHENAZINE IMPURITIES, MUTAT. RES. 321(1-2):43-56,1994 > 0 > 0 > 0 > 0 > 207.18606 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 6.1003 -4.6309 0.0000 O 0 0 5.0501 -5.2115 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 10 1 0 20 13 1 0 M END > OCC1OC(C(O)C1O)n2cnc3c(NO)ncnc23 > 3414-62-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 283.24071 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CCN(CC)c1ccc(cc1)N=Nc2ccccc2 > 2481-94-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 253.34216 > CV5 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 O 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 2 0 18 11 1 0 M END > CCOCCOC(=O)C=Cc1ccc(OC)cc1 > 104-28-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 250.29031 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 M END > Nc1nc2ccccc2[nH]1 > 934-32-7 > EPA3 > 0 > DR0005832 > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 133.15058 > CV5 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.3028 -4.5970 0.0000 O 0 0 3.3299 -5.2503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 7 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M END > NC(Cc1c[nH]c2ccccc12)C(=O)O > 73-22-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 204.22518 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 3 10 11 3 0 M END > CC(C)(C)OC(=O)CN=N#N > 6367-36-8 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 157.17043 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -6.2352 0.9050 0.0000 O 0 0 -5.1950 1.5032 0.0000 N 0 0 -5.1933 2.7032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2nc3ccccc3nc2c1 > 3442-62-4 > CCRIS > 1 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 0 > 227.21876 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1cccc(c1N)N(=O)O > 3694-52-8 > CCRIS > 1 > . > CHUNG,KT, MURDOCK,CA, ZHOU,Y, STEVENS,SE, LI,YS, WEI,CI, FERNANDO,SYAND CHOU,MW, EFFECTS OF THE NITRO GROUP ON THE MUTAGENICITY AND TOXICITY OF SOMEBENZAMINES, ENVIRON. MOL. MUTAGEN. 27(1):67-74, 1996 > 0 > 0 > 0 > 0 > 155.15456 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -7.3397 -1.2150 0.0000 C 0 0 -6.3023 -0.6119 0.0000 C 0 0 -4.9998 -1.3577 0.0000 N 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -3.9579 -3.4569 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 10 1 0 18 13 1 0 11 19 2 0 19 7 1 0 M END > CCN(C(=O)C)c1ccc2c(Cc3ccccc23)c1 > 99240-66-1 > CCRIS > 1 > . > CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985 > 0 > 1 > 0 > 0 > 251.32298 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 I 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6394 0.8543 0.0000 C 0 0 -3.5300 0.0501 0.0000 O 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 1 0 10 4 1 0 M END > CC(I)C1OCC(CO)O1 > NOCAS_M303 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 258.05421 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -5.0029 1.5722 0.0000 N 0 0 -6.0412 0.9705 0.0000 O 0 0 -5.0053 2.7722 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 2 1 0 15 7 2 0 4 16 1 0 16 17 2 0 16 18 1 0 M END > Cc1cc(c(C)c2c3ccccc3[nH]c12)N(=O)O > 133591-33-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 242.27316 > CV4 $$$$ SciTegic02060916132D 26 32 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.6008 4.4953 0.0000 O 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.2354 3.6000 0.0000 O 0 0 -5.1962 1.5000 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -7.5344 1.3500 0.0000 O 0 0 -6.4952 -0.7500 0.0000 C 0 0 -5.1961 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -2.5953 -4.4953 0.0000 O 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 1.0392 -3.6000 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 19 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 2 1 0 24 25 2 0 25 5 1 0 25 18 1 0 17 26 2 0 26 6 1 0 26 12 1 0 M END > Oc1ccc2C3C4OC4C(=O)c5c(O)ccc(C6C7OC7C(=O)c1c26)c35 > 105579-74-6 > CCRIS > 1 > . > STACK,ME AND PRIVAL,MJ, MUTAGENICITY OF THE ALTERNARIA METABOLITESALTERTOXINS I, II AND III, APPL. ENVIRON. MICROBIOL. 52(4):718-722,1986 > 0 > 0 > 0 > 1 > 348.30567 > CV3 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 10.3999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > CCCCCCOC(=O)C(=C)C > 142-09-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 170.24872 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 S 0 0 4.9292 -5.8600 0.0000 O 0 0 3.8889 -6.4578 0.0000 O 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 11 20 1 0 20 21 2 0 21 8 1 0 M END > CS(=O)(=O)OCCc1ccc(OCc2ccccc2)cc1 > 61439-60-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 306.37672 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -0.2414 2.0691 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.3479 2.0756 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 0.0000 -1.9486 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2995 -2.9981 0.0000 C 0 0 2.3396 -3.5967 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 12 15 1 0 15 7 1 0 15 16 1 0 16 17 2 0 M END > CC1(C)CCCC2(C)C1CC=C(C=O)C2C=O > 5956-39-8 > CCRIS > 0 > EPIPOLYGO > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 234.33398 > CV5 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Nc1ccc(Br)cc1 > 106-40-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 172.02253 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 C 0 0 -0.0080 7.5003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 -1.3040 9.7511 0.0000 N 0 0 -0.2640 10.3497 0.0000 O 0 0 -2.3422 10.3529 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 6 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > OC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)N(=O)O > 1718-34-9 > EPA3 > 1 > ALIZARIYR > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 289.24353 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 3.8574 -1.6113 0.0000 O 0 0 1.4975 -1.8485 0.0000 C 0 0 1.4975 -3.0485 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 7 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 5 1 0 21 22 2 0 22 2 1 0 M END > Cc1ccc2nc3c4ccccc4C(O)C(O)c3c(C)c2c1 > 160543-16-8 > CCRIS > 0 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 291.34377 > CV3 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.0523 -3.3655 0.0000 N 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > Nc1cc2c3ccccc3ccc2c4ccccc14 > 2642-98-0 > EPA1 > 1 > CHRYSENAM > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 243.30252 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc(cc1)N(=O)O > 131229-64-6 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 1 > 0 > 0 > 298.29181 > CV1 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 2.8509 -5.8560 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 5 1 0 14 15 1 0 2 16 1 0 16 17 2 0 16 18 1 0 M END > NC(CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)C(=O)O > 75005-80-0 > CCRIS > 0 > . > VAMVAKAS,S, BERTHOLD,K, DEKANT,W AND HENSCHLER,D, BACTERIAL CYSTEINECONJUGATE BETA-LYASE AND THE METABOLISM OF CYSTEINE S-CONJUGATES. STRUCTURALREQUIREMENTS FOR THE CLEAVAGE OF S-CONJUGATES AND THE FO RMATION OF REACTIVEINTERMEDIATES, CHEM.-BIOL. INTERACT. 65(1):59-71, 1988 > 0 > 0 > 0 > 0 > 369.47944 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Cc1ccccn1 > 109-06-8 > EPA1 > 0 > PICOLINAL;DR9604326 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 93.12648 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 0.0414 9.4425 0.0000 Cl 0 0 0.0367 8.2425 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 2.3639 5.3834 0.0000 Cl 0 0 1.3328 7.4874 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 5 20 1 0 20 21 1 0 20 22 2 0 22 2 1 0 M END > Clc1ccc(NS(=O)(=O)c2cccc3cccnc23)c(Cl)c1 > 158729-27-2 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 0 > 0 > 1 > 353.2231 > CV5 $$$$ SciTegic02060916132D 25 24 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 O 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 25.9998 -1.2000 0.0000 O 0 0 27.2998 0.7500 0.0000 C 0 0 28.3392 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 M END > CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO > 31566-31-1 > VITIC > 0 > MONOSTEAR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 358.55578 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6168 -1.4950 0.0000 C 0 0 -3.6203 -2.9951 0.0000 C 0 0 -4.9210 -3.7422 0.0000 C 0 0 -6.2184 -2.9893 0.0000 C 0 0 -6.2150 -1.4893 0.0000 C 0 0 -4.9143 -0.7422 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > Cn1c(N)nc2ncc(cc12)c3ccccc3 > 105650-23-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 224.26118 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc2cc3ccc4ccccc4c3nc2c1 > 7230-71-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 243.30252 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CNCCCC(=O)O > 1119-48-8 > CCRIS > 0 > . > WELLS,DA, THOMAS,HF AND DIGENIS,GA, MUTAGENICITY AND CYTOTOXICITY OFN-METHYL-2-PYRROLIDINONE AND 4-(METHYLAMINO)BUTANOIC ACID IN THESALMONELLA/MICROSOME ASSAY, J. APPL. TOXICOL. 8(2):135-139, 1988 > 0 > 0 > 0 > 0 > 117.14634 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > O=CC=Cc1ccccc1 > 14371-10-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 132.15922 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 1.3000 -0.4500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > ClC(Cl)(Cl)Cl > 56-23-5 > VITIC > 0 > TETRA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 153.8227 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > OCC=Cc1ccccc1 > 104-54-1 > CCRIS > 0 > CINNAMALC > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 134.1751 > CV5 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 M END > O=C1CCCO1 > 96-48-0 > VITIC > 0 > BUTYROLAC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 86.08923 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.4571 0.6166 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -2.1367 1.8928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 15 16 1 0 M END > Cc1ccc2ccc3ccccc3c2c1C > 66291-31-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 206.28236 > CV4 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -5.1634 9.4686 0.0000 C 0 0 -5.1681 8.2686 0.0000 C 0 0 -6.2098 7.6730 0.0000 C 0 0 -6.2049 8.8728 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 11 1 0 22 15 2 0 M END > CC(C)(C)NCC(O)COc1cccc2CC(O)C(O)Cc12 > 42200-33-9 > CCRIS > 0 > . > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > 0 > 0 > 0 > 309.40058 > CV2 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 N 0 0 -7.8003 1.4887 0.0000 N 0 0 -8.8408 2.0865 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 2 3 13 14 3 0 7 15 1 0 15 16 2 3 16 3 1 0 16 17 1 0 M END > COC1=NC(=O)N(CC(O)CN=N#N)C=C1C > 133762-84-2 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 1 > 0 > 0 > 239.23121 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > CNN(=O)O > 598-57-2 > CCRIS > 0 > . > FREI,E, POOL,BL, PLESCH,W AND WIESSLER,M, BIOCHEMICAL AND BIOLOGICALPROPERTIES OF PROSPECTIVE N-NITRODIALKYLAMINE METABOLITES AND THEIR DERIVATIVES,IARC SCI. PUBL. 57(N-NITROSO COMPD: OCCURRENCE, BIOL . EFF. RELEVANCE HUM.CANCER):491-497, 1984 > 0 > 0 > 0 > 0 > 78.07054 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 5.2035 -3.1687 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 3.5241 -4.3930 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 2 11 1 0 M END > CC(=CCC1CCCC1=O)C > 2520-60-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 152.23343 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 F 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 M END > Fc1ccc2ncccc2c1F > 225366-91-6 > CCRIS > 1 > . > KATO,T, SAEKI,K, KAWAZOE,Y AND HAKURA,A, EFFECTS OF OLIGOFLUORINESUBSTITUTION ON THE MUTAGENICITY OF QUINOLINE: A STUDY WITH TWELVEFLUOROQUINOLINE DERIVATIVES, MUTAT. RES. 439(2):149-157, 1999 > 1 > 1 > 0 > 1 > TRAIN > 165.1395 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 4 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 2 1 0 10 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > Nc1cc(C(=O)O)c(O)c(c1)S(=O)(=O)O > 6201-87-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 233.19857 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.5377 1.3469 0.0000 O 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > CC(C)(c1ccc(O)cc1)c2ccc(O)cc2 > 80-05-7 > VITIC > 0 > BISPHENOA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 228.28633 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 3.8574 -1.6113 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 1.4975 -3.0485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 N 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 16 1 0 M END > Cc1c(C)c2c(N)c3ccccc3nc2c4ccccc14 > 71711-58-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 272.34374 > CV2 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 0.0376 -4.6428 0.0000 C 0 0 1.2243 -4.8207 0.0000 C 0 0 1.6633 -5.9376 0.0000 O 0 0 2.1588 -3.6463 0.0000 O 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -1.5465 -1.4850 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -3.3464 2.1757 0.0000 C 0 0 -5.3015 1.3924 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.2266 1.5048 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 6.5609 -0.1686 0.0000 C 0 0 7.2742 0.7963 0.0000 O 0 0 4.1100 -1.2500 0.0000 C 0 0 4.6741 -2.6399 0.0000 C 0 0 5.8626 -2.8059 0.0000 O 0 0 2.5700 -1.0300 0.0000 C 0 0 3.0163 -2.1439 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 16 8 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 7 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 24 27 1 0 27 28 1 0 28 29 2 0 27 30 1 0 30 5 1 0 30 21 1 0 30 31 1 0 M END > CC(=O)OC1CC2C3(C)CCCC(C)(C)C3CCC2(C)C4CC=C(C=O)C(C=O)C14C > 53527-28-9 > CCRIS > 0 > . > STERNER,O, CARTER,RE AND NILSSON,LM, STRUCTURE-ACTIVITY RELATIONSHIPSFOR UNSATURATED DIALDEHYDES 1. THE MUTAGENIC ACTIVITY OF 18 COMPOUNDS IN THESALMONELLA/MICROSOME ASSAY, MUTAT. RES. 188(3):169-174, 1987 > 0 > 0 > 0 > 1 > 428.60409 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 Cl 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > ClCCSCc1ccccc1 > 4332-51-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 186.70164 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 2 1 0 M END > Cc1cc(C)cc(NO)c1 > 68395-77-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 137.17904 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 F 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 2 1 0 12 6 1 0 M END > Nc1cccc2ncc(F)cc12 > 155014-05-4 > CCRIS > 1 > . > SAEKI,K, KAMIYA,M, SENGOKU,Y, TAKAHASHI,K AND KAWAZOE,Y, MUTAGENICITYOF FLUORINE-SUBSTITUTED AMINOQUINOLINES, HEN'IGENSEI SHIKEN 2(4):234-238,1993 > 0 > 1 > 0 > 1 > 162.16368 > CV1 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 3.9755 13.9324 0.0000 C 0 0 3.9721 12.7324 0.0000 C 0 0 2.6706 11.9849 0.0000 N 0 0 1.3743 12.7412 0.0000 C 0 0 1.3803 14.2421 0.0000 C 0 0 0.3438 14.8468 0.0000 Cl 0 0 2.6647 10.4841 0.0000 C 0 0 3.9592 9.7263 0.0000 C 0 0 3.9502 8.2263 0.0000 C 0 0 2.6467 7.4840 0.0000 C 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1.3522 8.2419 0.0000 C 0 0 1.3612 9.7419 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 15 1 0 28 23 1 0 10 29 1 0 29 30 2 0 30 7 1 0 M END > CCN(CCCl)c1ccc(CCCNc2c3ccccc3nc4ccccc24)cc1 > 125486-24-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 417.97362 > CV5 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1COCCN1 > 110-91-8 > VITIC > 0 > MORPHOLIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 87.12036 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 10 1 0 20 15 1 0 M END > Cc1ccc(cc1)N=Nc2c(O)ccc3ccccc23 > 6756-41-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 262.30586 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 1.4116 -4.5853 0.0000 O 0 0 2.1588 -3.6463 0.0000 N 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 15 1 0 M END > O=Nc1cc2c3ccccc3ccc2c4ccccc14 > 113202-71-4 > CCRIS > 1 > . > EL-BAYOUMY,K, DELCLOS,KB, HEFLICH,RH, WALKER,R, SHIUE,GH AND HECHT,SS,MUTAGENICITY, METABOLISM AND DNA ADDUCT FORMATION OF 6-NITROCHRYSENE INSALMONELLA TYPHIMURIUM, MUTAGENESIS 4(3):235-240, 1989 > 0 > 1 > 0 > 1 > 257.28604 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -3.6235 4.3591 0.0000 S 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 2 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M END > S=C=Nc1cccc2ccccc12 > 551-06-4 > VITIC > 1 > NAPHISOTH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 185.24498 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 4.3010 -5.7819 0.0000 C 0 0 4.3146 -4.5820 0.0000 N 0 0 3.0239 -3.8160 0.0000 C 0 0 1.9778 -4.4039 0.0000 O 0 0 3.0410 -2.3153 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 14 1 0 M END > CNC(=O)Oc1cc2ccccc2c3ccccc13 > 109032-48-6 > CCRIS > 1 > . > NARBONNE,JF, CASSAND,P, ALZIEU,P, GROLIER,P, MRLINA,G AND CALMON,JP,STRUCTURE-ACTIVITY RELATIONSHIPS OF THE N-METHYLCARBAMATE SERIES IN SALMONELLATYPHIMURIUM, MUTAT. RES. 191(1):21-27, 1987 > 0 > 1 > 0 > 1 > 251.27992 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 6.9331 0.3103 0.0000 O 0 0 5.7333 0.3344 0.0000 C 0 0 4.9569 -0.9436 0.0000 C 0 0 3.4400 -0.9078 0.0000 C 0 0 2.4367 -2.0305 0.0000 C 0 0 1.0750 -1.4214 0.0000 C 0 0 1.0770 -2.6214 0.0000 O 0 0 -0.2747 -2.0305 0.0000 C 0 0 -1.4930 -1.1228 0.0000 O 0 0 -1.3258 0.3344 0.0000 C 0 0 -2.5203 1.2542 0.0000 C 0 0 -3.6250 0.7856 0.0000 O 0 0 -2.3530 2.7353 0.0000 C 0 0 -3.3206 3.4451 0.0000 O 0 0 -0.9794 3.3444 0.0000 C 0 0 0.2031 2.4367 0.0000 C 0 0 0.0358 0.9436 0.0000 C 0 0 1.2542 0.0597 0.0000 C 0 0 2.7114 0.3822 0.0000 C 0 0 3.4758 1.6961 0.0000 C 0 0 4.9928 1.6722 0.0000 C 0 0 5.6102 2.7012 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 18 6 1 0 18 19 1 0 19 4 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 22 1 0 M END > Oc1cc2CC3(O)COc4c(O)c(O)ccc4C3c2cc1O > 517-28-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 302.27875 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 7.6322 1.6871 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 6 1 0 19 20 2 0 20 21 1 0 21 4 1 0 21 22 2 0 22 1 1 0 M END > c1ccc2cc3c4ccccc4c5ccccc5c3cc2c1 > 215-58-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 278.34655 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -2.5986 0.3004 0.0000 O 0 0 -2.5998 3.0012 0.0000 C 0 0 -3.8993 3.7504 0.0000 C 0 0 -3.9002 5.2504 0.0000 C 0 0 -2.6017 6.0012 0.0000 C 0 0 -2.6024 7.2012 0.0000 Cl 0 0 -1.3022 5.2521 0.0000 C 0 0 -1.3012 3.7521 0.0000 C 0 0 -0.2616 3.1527 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 3 9 2 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > ClC1=C(Cl)C(=O)N(N=C1)S(=O)(=O)c2ccc(Cl)cc2Cl > 155164-62-8 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 374.02736 > CV4 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 19 10 1 0 M END > CC(C)NCC(O)COc1ccc(NC(=O)C)cc1 > 6673-35-4 > CCRIS > 0 > PRACTOLOL;PRACTOHCL > OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983 > 0 > 0 > 0 > 0 > 266.33607 > CV1 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 5.4608 1.3502 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 11.6999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 15 17 1 0 M END > CC(=C)C(=O)OCC(C)(C)COC(=O)C(=C)C > 1985-51-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 240.2955 > CV2 $$$$ SciTegic02060916132D 43 47 0 0 0 0 999 V2000 -0.2894 3.4268 0.0000 C 0 0 -0.2025 4.6237 0.0000 C 0 0 -1.1958 5.2970 0.0000 O 0 0 1.1484 5.2776 0.0000 O 0 0 2.3906 4.4354 0.0000 C 0 0 3.7417 5.0871 0.0000 C 0 0 3.8307 6.2838 0.0000 O 0 0 4.9816 4.2428 0.0000 C 0 0 6.3347 4.8921 0.0000 O 0 0 7.5741 4.0456 0.0000 C 0 0 7.4830 2.8491 0.0000 O 0 0 8.9272 4.6948 0.0000 C 0 0 10.1666 3.8484 0.0000 C 0 0 11.5197 4.4976 0.0000 C 0 0 12.7596 3.6534 0.0000 C 0 0 14.1107 4.3050 0.0000 C 0 0 14.2219 5.8009 0.0000 C 0 0 15.3028 6.3222 0.0000 O 0 0 12.9821 6.6451 0.0000 C 0 0 11.6310 5.9935 0.0000 C 0 0 4.8704 2.7470 0.0000 C 0 0 6.1092 1.8997 0.0000 C 0 0 6.0186 0.7031 0.0000 O 0 0 3.5193 2.0953 0.0000 O 0 0 2.2794 2.9396 0.0000 C 0 0 0.9294 2.2838 0.0000 O 0 0 0.8200 0.7900 0.0000 C 0 0 2.2900 1.2500 0.0000 C 0 0 3.1800 0.0000 0.0000 C 0 0 3.7561 -1.0527 0.0000 C 0 0 3.7724 1.0436 0.0000 C 0 0 2.2900 -1.2100 0.0000 C 0 0 2.6637 -2.3503 0.0000 O 0 0 0.8200 -0.7500 0.0000 C 0 0 -0.5100 -1.5200 0.0000 C 0 0 -1.5666 -2.0889 0.0000 C 0 0 0.5388 -2.1032 0.0000 O 0 0 -1.8500 -0.7200 0.0000 C 0 0 -2.8300 -1.9100 0.0000 C 0 0 -3.3600 -0.4800 0.0000 C 0 0 -1.8500 0.7900 0.0000 C 0 0 -0.5100 1.5500 0.0000 C 0 0 -2.8869 1.3940 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 8 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 5 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 29 31 1 0 29 32 1 0 32 33 2 0 32 34 1 0 34 27 1 0 34 35 1 0 35 36 1 0 35 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 40 38 1 0 38 41 1 0 41 42 2 3 42 27 1 0 41 43 1 0 M END > CC(=O)OC1C(O)C(OC(=O)C=Cc2ccc(O)cc2)C(CO)OC1OC34CC(C)(C)C(=O)C3C(C)(O)C5(CC5)C(=C4)C > 125761-28-6 > CCRIS > 1 > . > NAGAO,T, SAITO,K, HIRAYAMA,E, UCHIKOSHI,K, KOYAMA,K, NATORI,S,MORISAKI,N, IWASAKI,S AND MATSUSHIMA,T, MUTAGENICITY OF PTAQUILOSIDE, THECARCINOGEN IN BRACKEN, AND ITS RELATED ILLUDANE-TYPE SESQUITERPEN ES. I.MUTAGENICITY IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 215(2):173-8,1989 > 0 > 0 > 0 > 0 > 600.6534 > CV4 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 2.8568 2.8494 0.0000 C 0 0 3.8969 2.2508 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > COC(=CC(=O)O)C(=O)C(=C)C > 90-65-3 > GENETOX > 1 > . > MUTAT RES 31:347-364,1975 > 0 > 0 > 0 > 0 > 170.1626 > CV3 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -0.9749 2.6858 0.0000 O 0 0 -1.7832 1.7988 0.0000 C 0 0 -3.2691 1.9709 0.0000 C 0 0 -3.8948 0.6257 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4860 0.3910 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 8 1 0 17 18 2 0 18 2 1 0 18 5 1 0 M END > O=C1CCc2ccc3ccc4ccccc4c3c12 > 110336-19-1 > CCRIS > 0 > . > MARROCCHI,A, MINUTI,L, MOROZZI,G, PAMPANELLA,L AND TATICCHI,A,SYNTHESIS AND MUTAGENICITY OF SOME CYCLO[C]PHENANTHRENES ANDINDENO[C]PHENANTHRENES, CARCINOGENESIS 17(9):2009-2012, 1996 > 0 > 1 > 0 > 1 > 232.27657 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CCCCOCCCC > 142-96-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 130.22791 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 4.1649 -2.1026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > CCNC(=N)N(N=O)N(=O)O > 63885-23-4 > CCRIS > 1 > . > YAMADA,M, MATSUI,K, SOFUNI,T AND NOHMI,T, NEW TESTER STRAINS OFSALMONELLA TYPHIMURIUM LACKING O6-METHYLTRANSFERASES AND HIGHLY SENSITIVE TOMUTAGENIC ALKYLATING AGENTS, MUTAT. RES. 381(1):15-24, 1997 > 0 > 1 > 0 > 0 > 163.13525 > CV4 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 12 13 1 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CNc1ccc2ncc(nc2c1C)c3ccccc3 > 161697-02-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 249.3104 > CV2 $$$$ SciTegic02060916132D 26 25 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 P 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.5393 0.1503 0.0000 C 0 0 9.0760 -0.7669 0.0000 O 0 0 9.0772 -2.2677 0.0000 C 0 0 7.7786 -3.0200 0.0000 C 0 0 7.7798 -4.5208 0.0000 O 0 0 6.4811 -5.2731 0.0000 C 0 0 6.4824 -6.7739 0.0000 C 0 0 5.1837 -7.5262 0.0000 C 0 0 5.1847 -8.7262 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 9 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 M END > CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC > 78-51-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 398.47182 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 N 0 0 -0.9991 -2.7132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.0825 2.3453 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 7 2 0 12 13 1 0 13 2 1 0 13 14 2 0 M END > CN1C(=O)N(C)c2ncn(C)c2C1=O > 58-08-2 > VITIC > 0 > CAFFEINE;CAFFEINHI;CAFNABENZ;DR9504023;CAFFEINSA;CAFFEINCI;CAFNAPHNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 194.1906 > TRAIN $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 4.1650 0.0225 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 3.1442 2.1642 0.0000 C 0 0 1.8375 2.9400 0.0000 C 0 0 0.5308 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 -2.0621 2.1642 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -2.0621 0.6533 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -0.7554 -4.5938 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 1.8375 -1.5721 0.0000 C 0 0 2.8769 -2.1718 0.0000 O 0 0 1.8375 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 2 1 0 21 22 1 0 22 5 1 0 22 12 2 0 M END > CN1CCc2cc3OCOc3c4c5ccccc5C(O)C1c24 > 3175-89-1 > CCRIS > 1 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 1 > 0 > 0 > 295.33247 > CV2 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > CC(=C)C > 115-11-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 56.10632 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -4.0238 -1.0365 0.0000 O 0 0 -4.9055 -2.2500 0.0000 C 0 0 -5.7540 -1.4015 0.0000 C 0 0 -6.0979 -3.1164 0.0000 O 0 0 -5.2162 -4.3299 0.0000 O 0 0 -4.0238 -3.4636 0.0000 C 0 0 -3.4789 -4.5327 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 14 16 1 0 16 8 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 7 1 0 M END > CC1=CC(=O)Oc2c3OC4(C)OOC4(C)c3ccc12 > 129833-00-7 > CCRIS > 1 > . > ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. ( 12):1227-1236,1990 > 0 > 0 > 0 > 1 > 260.24207 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Clc1ccc(C=O)cc1 > 104-88-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 140.567 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > CCCC(=O)OCc1ccc(cc1)N(=O)O > 35300-54-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 225.24109 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.2391 -0.6002 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > CC(Br)C(=O)NC(C)(C)C > 142713-66-4 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONE LLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992 > 0 > 1 > 0 > 1 > 208.09615 > CV1 $$$$ SciTegic02060916132D 29 34 0 0 0 0 999 V2000 15.1635 -0.4899 0.0000 C 0 0 14.1300 0.1200 0.0000 C 0 0 14.1300 1.6600 0.0000 C 0 0 12.7900 2.4100 0.0000 C 0 0 11.4500 1.6600 0.0000 C 0 0 9.9900 2.1400 0.0000 C 0 0 9.6291 3.2844 0.0000 C 0 0 9.0700 0.9100 0.0000 C 0 0 9.9900 -0.3700 0.0000 C 0 0 9.0700 -1.5600 0.0000 C 0 0 7.6000 -1.0800 0.0000 C 0 0 6.2800 -1.8700 0.0000 C 0 0 6.2800 -3.4100 0.0000 C 0 0 4.9400 -4.1900 0.0000 C 0 0 3.5900 -3.4100 0.0000 C 0 0 2.2500 -4.1900 0.0000 C 0 0 0.9100 -3.4100 0.0000 C 0 0 -0.1303 -4.0082 0.0000 O 0 0 0.9100 -1.8700 0.0000 C 0 0 2.2500 -1.0800 0.0000 C 0 0 3.5900 -1.8700 0.0000 C 0 0 3.5919 -0.6700 0.0000 C 0 0 4.9400 -1.0800 0.0000 C 0 0 4.9400 0.4100 0.0000 C 0 0 6.2800 1.1800 0.0000 C 0 0 7.6000 0.4100 0.0000 C 0 0 7.7199 1.6040 0.0000 C 0 0 11.4500 0.1200 0.0000 N 0 0 12.7900 -0.6200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 15 1 0 21 22 1 0 21 23 1 0 23 12 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 8 1 0 26 11 1 0 26 27 1 0 9 28 1 0 28 5 1 0 28 29 1 0 29 2 1 0 M END > CC1CCC2C(C)C3C(CC4C5CC=C6CC(O)CCC6(C)C5CCC34C)N2C1 > 80-78-4 > CCRIS > 0 > . > FRIEDMAN,M AND HENIKA,PR, ABSENCE OF GENOTOXICITY OF POTATO ALKALOIDSALPHA- CHACONINE, ALPHA-SOLANINE, AND SOLANIDINE IN THE AMES SALMONELLA ANDADULT AND FETAL ERYTHROCYTE MICRONUCLEUS ASSAYS, FOOD CH EM. TOXICOL.30(8):689-694, 1992 > 0 > 0 > 0 > 0 > 397.63641 > CV4 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 6.0411 -0.1739 0.0000 O 0 0 5.0100 0.4400 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 -4.9972 -2.4363 0.0000 N 0 0 -4.9929 -3.6363 0.0000 O 0 0 -6.0387 -1.8404 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 12 1 0 21 22 1 0 22 6 1 0 22 10 2 0 14 23 1 0 23 24 2 0 23 25 1 0 M END > Oc1cccc2c1ccc3[nH]c4cc(c5ccccc5c4c23)N(=O)O > 188970-84-5 > CCRIS > 1 > . > XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997 > 0 > 1 > 0 > 0 > 330.33675 > CV4 $$$$ SciTegic02060916132D 26 31 0 0 0 0 999 V2000 4.8189 4.4306 0.0000 O 0 0 3.7800 3.8300 0.0000 C 0 0 2.4600 4.5900 0.0000 C 0 0 1.1900 3.7700 0.0000 C 0 0 1.1900 2.2500 0.0000 C 0 0 2.4400 1.5500 0.0000 C 0 0 2.4400 0.1200 0.0000 C 0 0 1.1900 -0.5700 0.0000 C 0 0 1.2100 -2.1100 0.0000 C 0 0 2.5200 -2.8700 0.0000 C 0 0 2.5200 -4.3800 0.0000 C 0 0 1.2100 -5.1500 0.0000 C 0 0 -0.1000 -4.4000 0.0000 C 0 0 -0.1000 -2.8900 0.0000 C 0 0 -1.4100 -2.1300 0.0000 C 0 0 -1.3900 -0.6000 0.0000 C 0 0 -2.5400 0.1200 0.0000 C 0 0 -3.8100 -0.5700 0.0000 C 0 0 -5.0500 0.1200 0.0000 C 0 0 -5.0500 1.5500 0.0000 C 0 0 -3.8100 2.2500 0.0000 C 0 0 -2.5400 1.5500 0.0000 C 0 0 0.0000 1.5500 0.0000 C 0 0 0.0000 0.1200 0.0000 C 0 0 3.7800 2.2900 0.0000 C 0 0 4.8135 1.6801 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 5 1 0 23 24 2 0 24 8 1 0 24 16 1 0 6 25 1 0 25 2 1 0 25 26 1 0 M END > OC1C=Cc2c(cc3c4ccccc4cc5c6ccccc6c2c35)C1O > 74339-98-3 > CCRIS > 1 > . > MALAVEILLE,C, HAUTEFEUILLE,A, PERIN-ROUSSEL,O, SAGUEM,S,CROISY-DELCEY,M, ZAJDELA,F AND BARTSCH,H, POSSIBLE INVOLVEMENT OF A VICINAL,NON-BAY-REGION DIHYDRODIOL EPOXIDE IN THE ACTIVATION OF DIBENZO[A,E] FLUORANTHENEINTO BACTERIAL MUTAGENS, CARCINOGENESIS 5(10):1263-1266, 1984 > 0 > 1 > 0 > 1 > 336.38264 > CV3 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.3979 1.8530 0.0000 O 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 18 20 1 0 20 4 1 0 20 21 2 0 21 7 1 0 21 15 1 0 M END > Oc1cc2ccc3cc4ccccc4c5ccc(c1)c2c35 > 56892-30-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 268.30867 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 -0.9235 -3.5099 0.0000 O 0 0 -0.9400 -2.3100 0.0000 C 0 0 0.3100 -1.5700 0.0000 C 0 0 2.8700 -1.5700 0.0000 C 0 0 4.1300 -2.3100 0.0000 C 0 0 5.3800 -1.6100 0.0000 C 0 0 5.4100 0.0000 0.0000 C 0 0 4.0900 0.6500 0.0000 C 0 0 2.8700 -0.1400 0.0000 C 0 0 1.5200 0.6100 0.0000 C 0 0 1.5200 2.0800 0.0000 C 0 0 0.2700 2.7900 0.0000 C 0 0 -0.9900 2.0400 0.0000 C 0 0 -2.2400 2.7900 0.0000 C 0 0 -3.5500 2.0400 0.0000 C 0 0 -3.5500 0.5600 0.0000 C 0 0 -4.7600 -0.1400 0.0000 C 0 0 -4.7600 -1.6500 0.0000 C 0 0 -3.5000 -2.3100 0.0000 C 0 0 -2.2000 -1.6100 0.0000 C 0 0 -2.2400 -0.1400 0.0000 C 0 0 -0.9900 0.6100 0.0000 C 0 0 0.3100 -0.1000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 13 1 0 22 23 2 0 23 3 1 0 23 10 1 0 M END > Oc1c2c3ccccc3c4ccc5ccc6cccc1c6c5c24 > 99520-67-9 > CCRIS > 0 > . > RICE,JE, COLEMAN,DT, HOSTED,TJ JR, LAVOIE,EJ, MCCAUSTLAND,DJ ANDWILEY,JC JR, IDENTIFICATION OF MUTAGENIC METABOLITES OF INDENO[1,2,3-CD]PYRENEFORMED IN VITRO WITH RAT LIVER ENZYMES, CANCER RES. 45(11, PT. 1):5421-5425,1985 > 0 > 1 > 0 > 1 > 292.33007 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 6.0207 1.3637 0.0000 N 0 0 4.8208 1.3475 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 5 2 0 13 14 1 0 M END > NNC(=O)c1[nH]c2ccccc2c1N > 110963-29-6 > CCRIS > 1 > . > LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992 > 0 > 0 > 0 > 1 > 190.2019 > CV3 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 4.9041 -8.5433 0.0000 C 0 0 3.8726 -7.9301 0.0000 C 0 0 3.8908 -6.4294 0.0000 N 0 0 5.1982 -5.6925 0.0000 C 0 0 5.2114 -4.4926 0.0000 C 0 0 2.6007 -5.6625 0.0000 C 0 0 2.6189 -4.1618 0.0000 C 0 0 1.3288 -3.3948 0.0000 N 0 0 1.3467 -1.8939 0.0000 C 0 0 2.6093 -1.1574 0.0000 C 0 0 2.6093 0.2736 0.0000 C 0 0 1.3467 0.9890 0.0000 C 0 0 1.3467 2.4620 0.0000 N 0 0 -1.1153 2.4620 0.0000 C 0 0 -1.1153 0.9890 0.0000 N 0 0 -2.3568 0.2736 0.0000 C 0 0 -3.6404 0.9890 0.0000 C 0 0 -4.9030 0.2736 0.0000 C 0 0 -4.9030 -1.1574 0.0000 C 0 0 -5.9436 -1.7550 0.0000 O 0 0 -3.6404 -1.8939 0.0000 C 0 0 -2.3568 -1.1574 0.0000 C 0 0 -1.1153 -1.8939 0.0000 C 0 0 -1.1153 -3.0939 0.0000 O 0 0 0.1263 -1.1574 0.0000 C 0 0 0.1263 0.2736 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 9 1 0 25 26 2 0 26 12 1 0 26 15 1 0 M END > CCN(CC)CCNc1ccc2ncn3c4ccc(O)cc4C(=O)c1c23 > 138154-39-9 > CCRIS > 1 > DR9602740 > BERGER,B, MARQUARDT,H AND WESTENDORF,J, PHARMACOLOGICAL ANDTOXICOLOGICAL ASPECTS OF NEW IMIDAZOACRIDINONE ANTITUMOR AGENTS, CANCER RES.56(9):2094-2104, 1996 > 0 > 1 > 0 > 0 > 350.41427 > CV4 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 Si 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 Si 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 Si 0 0 7.5394 0.1503 0.0000 C 0 0 7.5391 1.3502 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 Si 0 0 1.5389 3.6192 0.0000 C 0 0 2.5788 4.2177 0.0000 C 0 0 3.6172 3.6165 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 6 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 14 17 1 0 M END > C[Si](C)(C)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C > 17928-28-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 310.68539 > CV1 $$$$ SciTegic02060916132D 32 33 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 2.6060 -2.9986 0.0000 C 0 0 3.6472 -3.5953 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 N 0 0 1.3039 3.7494 0.0000 C 0 0 1.3063 4.9494 0.0000 O 0 0 2.3421 3.1476 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -6.4994 -0.4568 0.0000 Br 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -3.9023 3.7464 0.0000 N 0 0 -3.9041 4.9464 0.0000 O 0 0 -2.8620 3.1483 0.0000 O 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 17 1 0 13 18 1 0 18 19 2 3 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 27 28 2 0 27 29 1 0 24 30 1 0 30 31 2 0 30 32 1 0 M END > CCN(CC)c1cc(NC(=O)C)c(cc1OC)N=Nc2c(Br)cc(cc2N(=O)O)N(=O)O > 56548-64-2 > CCRIS > 1 > . > UMBUZEIRO,GDA FREEMAN,H WARREN,SH KUMMROW,F AND CLAXTON,LD,MUTAGENICITY EVALUATION OF THE COMMERICAL PRODUCT CI DISPERSE BLUE 291 USINGDIFFFERENT PROTOCOLS OF THE SALMONELLA ASSAY, FOOD CHEM. TOXICOL. 43(1):49-56,2004 > 0 > 0 > 0 > 0 > 513.3424 > CV5 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -1.6390 -2.8655 0.0000 C 0 0 -0.4890 -3.2085 0.0000 C 0 0 -0.2114 -4.3759 0.0000 O 0 0 0.6012 -2.1770 0.0000 O 0 0 0.2540 -0.7169 0.0000 C 0 0 1.3500 0.3200 0.0000 C 0 0 1.0700 -0.9100 0.0000 C 0 0 2.0000 -1.7700 0.0000 C 0 0 3.2200 -1.4000 0.0000 C 0 0 3.5000 -0.1400 0.0000 C 0 0 2.5700 0.6900 0.0000 C 0 0 2.0400 1.8500 0.0000 O 0 0 0.6700 2.3300 0.0000 C 0 0 -0.7800 1.5300 0.0000 C 0 0 -1.7201 2.2758 0.0000 O 0 0 -1.2000 0.0300 0.0000 C 0 0 -2.0839 -1.1721 0.0000 O 0 0 -3.5757 -1.0078 0.0000 C 0 0 -4.2864 -1.9746 0.0000 O 0 0 -4.0579 0.0911 0.0000 C 0 0 0.0500 0.8500 0.0000 C 0 0 -0.5767 -0.1733 0.0000 C 0 0 0.1400 3.7600 0.0000 C 0 0 -0.8600 5.0100 0.0000 C 0 0 0.7200 5.2700 0.0000 O 0 0 4.1033 -2.2123 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 6 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 1 0 21 6 1 0 21 22 1 0 21 23 1 0 23 13 1 0 23 24 1 0 24 25 1 0 25 23 1 0 9 26 1 0 M END > CC(=O)OCC12CCC(=CC1OC3C(O)C(OC(=O)C)C2(C)C34CO4)C > 2270-40-8 > CCRIS > 0 > . > LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983 > 0 > 1 > 0 > 1 > 366.40553 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 10.5796 -3.8052 0.0000 C 0 0 9.3797 -3.8167 0.0000 C 0 0 8.6161 -2.5246 0.0000 N 0 0 9.3509 -1.2160 0.0000 C 0 0 8.7392 -0.1836 0.0000 C 0 0 7.1153 -2.5390 0.0000 C 0 0 6.3517 -1.2470 0.0000 C 0 0 4.8509 -1.2613 0.0000 C 0 0 4.0873 0.0307 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 4.8274 1.3364 0.0000 C 0 0 4.0672 2.6297 0.0000 C 0 0 4.8068 3.9346 0.0000 C 0 0 6.3068 3.9465 0.0000 C 0 0 7.0671 2.6535 0.0000 C 0 0 6.3274 1.3485 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 10 1 0 9 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CCN(CC)CCCN(C1Cc2ccccc2C1)c3ccccc3 > 33237-74-0 > EPA1 > 0 > APRINDINE;APRINDHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 322.487 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -6.2404 5.8591 0.0000 C 0 0 -5.2025 5.2568 0.0000 C 0 0 -5.2049 3.7560 0.0000 O 0 0 -3.9067 3.0027 0.0000 P 0 0 -2.8664 3.6008 0.0000 S 0 0 -3.9017 4.5327 0.0000 O 0 0 -2.6000 5.2796 0.0000 C 0 0 -2.5960 6.4796 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 Cl 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 13 1 0 20 21 2 0 21 10 1 0 14 22 1 0 M END > CCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C > 56-72-4 > VITIC > 0 > COUMAFOS > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 362.7656 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 M END > Clc1cc(Cl)c(Cl)cc1Cl > 95-94-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 215.89208 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > Nc1ccc2c(c1)[nH]c3ccccc23 > 4539-51-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 182.2212 > CV5 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 3.3050 3.4400 0.0000 C 0 0 4.1948 2.6347 0.0000 C 0 0 5.3472 2.9693 0.0000 C 0 0 5.1654 1.5080 0.0000 S 0 0 4.4028 0.2427 0.0000 C 0 0 4.0387 -1.2480 0.0000 C 0 0 4.8152 -2.5250 0.0000 N 0 0 4.0953 -3.8419 0.0000 C 0 0 2.8956 -3.8695 0.0000 O 0 0 4.8750 -5.1243 0.0000 C 0 0 6.0747 -5.0967 0.0000 N 0 0 4.1551 -6.4412 0.0000 C 0 0 4.9325 -7.7240 0.0000 C 0 0 4.2103 -9.0387 0.0000 C 0 0 2.7106 -9.0706 0.0000 C 0 0 1.9332 -7.7878 0.0000 C 0 0 2.6554 -6.4731 0.0000 C 0 0 2.5654 -0.9014 0.0000 C 0 0 1.5390 -1.5231 0.0000 O 0 0 2.9467 0.5893 0.0000 N 0 0 2.8254 2.0454 0.0000 C 0 0 1.5357 2.8086 0.0000 C 0 0 0.4897 2.2203 0.0000 O 0 0 1.5488 4.0085 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 6 18 1 0 18 19 2 0 18 20 1 0 20 5 1 0 20 21 1 0 21 2 1 0 21 22 1 0 22 23 2 0 22 24 1 0 M END > CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O > 7177-48-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 349.40476 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 8.1731 1.7693 0.0000 O 0 0 7.6558 0.6865 0.0000 N 0 0 8.3351 -0.3027 0.0000 O 0 0 6.1600 0.5700 0.0000 C 0 0 5.2600 1.8400 0.0000 C 0 0 3.7100 1.6900 0.0000 C 0 0 3.0600 0.2800 0.0000 C 0 0 3.9700 -0.9400 0.0000 C 0 0 3.3300 -2.3500 0.0000 C 0 0 1.7800 -2.5000 0.0000 C 0 0 0.8800 -1.2400 0.0000 C 0 0 -0.6300 -1.3900 0.0000 C 0 0 -1.5200 -0.1300 0.0000 C 0 0 -0.8800 1.2400 0.0000 C 0 0 -1.7800 2.5000 0.0000 C 0 0 -3.3300 2.3500 0.0000 C 0 0 -3.9700 0.9400 0.0000 C 0 0 -5.5100 0.8000 0.0000 C 0 0 -6.1600 -0.5700 0.0000 C 0 0 -5.2600 -1.8400 0.0000 C 0 0 -3.7100 -1.6900 0.0000 C 0 0 -3.0600 -0.2800 0.0000 C 0 0 0.6300 1.3900 0.0000 C 0 0 1.5200 0.1300 0.0000 C 0 0 5.5100 -0.8000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 14 23 1 0 23 24 2 0 24 7 1 0 24 11 1 0 8 25 2 0 25 4 1 0 M END > ON(=O)c1ccc2c(ccc3cc4c(ccc5ccccc45)cc23)c1 > 141511-31-1 > CCRIS > 1 > . > YU,S, HERRENO-SAENZ,D, MILLER,DW, KADLUBAR,FF AND FU,PP, MUTAGENICITYOF NITRO- POLYCYCLIC AROMATIC HYDROCARBONS WITH THE NITRO SUBSTITUENT SITUATEDAT THE LONGEST MOLECULAR AXIS, MUTAT. RES. 283(1):45- 52, 1992 > 0 > 1 > 0 > 0 > 325.35999 > CV2 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 -2.0442 -2.3753 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -3.0804 -0.5737 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 M END > CC(=C)C1CO1 > 7437-61-8 > CCRIS > 0 > . > GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 1 56(1-2):77-82,1985 > 0 > 1 > 0 > 1 > 84.11642 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9506 -0.8952 0.0000 O 0 0 -3.9141 -2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 F 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 N 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 17 11 1 0 15 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 18 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2cc(F)c(nc12)N3CCNCC3 > 74011-58-8 > EPA1 > 1 > ENOXACIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 320.31888 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -1.0522 -2.5575 0.0000 O 0 0 -1.0683 -1.3576 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 2.0921 1.7360 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 0.0890 -0.4674 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 2 1 0 18 9 1 0 M END > O=C1c2ccccc2c3ccc4ccccc4c13 > 479-79-8 > CCRIS > 0 > . > MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985 > 0 > -1 > 0 > 0 > 230.2607 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -0.7400 -2.8400 0.0000 C 0 0 -0.7400 -1.6400 0.0000 C 0 0 -1.0900 -0.4400 0.0000 C 0 0 -1.0900 0.4300 0.0000 C 0 0 -0.7400 1.7500 0.0000 C 0 0 -2.2200 0.9000 0.0000 C 0 0 -2.2200 -0.7900 0.0000 C 0 0 0.7200 0.9000 0.0000 C 0 0 1.9173 0.9810 0.0000 C 0 0 0.1912 1.9772 0.0000 C 0 0 0.7200 -0.7900 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 2 1 0 M END > CC12CCC(CC1)C(C)(C)O2 > 470-82-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 154.24932 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 S 0 0 9.0999 0.7500 0.0000 N 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 C 0 0 9.1030 2.2508 0.0000 C 0 0 10.1431 2.8494 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 M END > CCN(CC)C(=S)SSC(=S)N(CC)CC > 97-77-8 > VITIC > 0 > DISULFIRA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 1 > 296.5392 > TRAIN $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 0.3232 -2.7755 0.0000 C 0 0 0.7442 -1.6517 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9416 -2.3838 0.0000 O 0 0 2.9404 0.0000 0.0000 C 0 0 2.2507 1.3976 0.0000 N 0 0 0.7805 1.6880 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 1.2700 4.2341 0.0000 C 0 0 0.7844 5.6533 0.0000 C 0 0 -0.6875 5.9424 0.0000 C 0 0 -1.6738 4.8122 0.0000 C 0 0 -1.1882 3.3930 0.0000 C 0 0 -1.9772 2.4889 0.0000 F 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 -2.8315 0.7623 0.0000 C 0 0 -2.8315 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 -4.1323 1.5102 0.0000 N 0 0 -5.1707 0.9088 0.0000 O 0 0 -4.1342 2.7102 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 15 1 0 17 21 1 0 21 22 2 0 21 23 1 0 M END > CN1C(=O)CN=C(c2ccccc2F)c3cc(ccc13)N(=O)O > 1622-62-4 > CCRIS > 1 > FLUNITRAZ > STAIANO,N, BELISARIO,MA, DELLA MORTE,R, FARINA,C, REMONDELLI,P ANDMUSCETTOLA,G, MUTAGENIC EFFECTS OF FLUNITRAZEPAM, BOLL. SOC. ITAL. BIOL. SPER.60(12): 2247-2253, 1984 > 0 > 1 > 0 > 0 > 315.29906 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 O 0 0 1.6332 -2.2426 0.0000 N 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0031 2.7742 0.0000 C 0 0 -1.0351 3.3760 0.0000 O 0 0 1.3039 3.5228 0.0000 C 0 0 1.3064 4.7228 0.0000 Br 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 6 11 2 0 11 12 1 0 11 13 1 0 13 4 2 0 13 14 1 0 M END > ON(=O)c1oc(C(=O)CBr)c(Cl)c1Cl > 162050-09-1 > CCRIS > 1 > . > HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995 > 0 > 1 > 0 > 0 > 304.91026 > CV2 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -2.1367 1.8928 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -4.4670 -2.1497 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 2.7896 -2.1497 0.0000 O 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 4.0907 0.0732 0.0000 O 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 1.7466 4.1537 0.0000 O 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 11 1 0 18 19 1 0 19 2 1 0 19 7 2 0 M END > Cc1cc(O)cc2OC(=O)c3c(O)cc(O)cc3c12 > 641-38-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 258.22619 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 0.0446 3.6095 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 4 1 0 12 8 2 0 M END > CN(C)c1ncnc2[nH]cnc12 > 938-55-6 > CCRIS > 1 > . > KATOH,M ARAKI,A OGURA,T AND VALDIVIA,RPA, 6-DIMETHYLAMINOPURINE(6-DMAP), WHICH IS USED TO PRODUCE MOST CLONED ANIMALS, IS MUTAGENIC INSALMONELLA TYPHIMURIUM TA1535, MUTAT. RES. 560(2):199-201, 2004 > 0 > 0 > 0 > 0 > 163.17985 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 3.6391 -0.6002 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 3.9000 1.9500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 M END > FC(F)(F)C(F)(F)C(Cl)Cl > 422-56-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 202.93805 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 11.0482 -5.2084 0.0000 C 0 0 9.8788 -4.9390 0.0000 C 0 0 8.8563 -6.0365 0.0000 C 0 0 7.3946 -5.6997 0.0000 C 0 0 6.9554 -4.2655 0.0000 C 0 0 7.9779 -3.1680 0.0000 C 0 0 9.4396 -3.5047 0.0000 C 0 0 5.4929 -3.9285 0.0000 S 0 0 4.6751 -4.8068 0.0000 O 0 0 4.3234 -3.6597 0.0000 O 0 0 5.0525 -2.4938 0.0000 N 0 0 3.5900 -2.1568 0.0000 C 0 0 2.7723 -3.0350 0.0000 O 0 0 3.1497 -0.7220 0.0000 N 0 0 1.6852 -0.3846 0.0000 N 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 15 1 0 M END > Cc1ccc(cc1)S(=O)(=O)NC(=O)NN2CCCCCC2 > 1156-19-0 > EPA2 > 0 > TOLAZAMID > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 1 > 311.39983 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 16 2 1 0 16 6 1 0 M END > Nc1cccc2nc3c(N)cccc3nc12 > 16582-03-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 210.2346 > CV5 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 N 0 0 -3.8933 3.7570 0.0000 C 0 0 -4.9336 3.1588 0.0000 O 0 0 -3.8912 5.2578 0.0000 N 0 0 -5.1894 6.0109 0.0000 C 0 0 -5.1873 7.5117 0.0000 C 0 0 -6.2253 8.1138 0.0000 Cl 0 0 -2.5917 6.0086 0.0000 N 0 0 -2.5913 7.2086 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 10 14 1 0 14 15 2 0 5 16 1 0 16 17 1 0 16 18 2 0 18 2 1 0 M END > Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1 > 42471-28-3 > EPA1 > 1 > ACNU;NIMUSTINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 272.69152 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -6.1357 0.4841 0.0000 C 0 0 -5.7998 1.6362 0.0000 C 0 0 -6.6298 2.5028 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > CC(=O)Nc1ccc2ccc3cccc4ccc1c2c34 > 22755-15-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 259.30192 > CV3 $$$$ SciTegic02060916132D 10 12 0 0 0 0 999 V2000 2.0672 -0.9285 0.0000 C 0 0 3.0482 0.3854 0.0000 C 0 0 2.0672 1.7168 0.0000 C 0 0 0.5431 1.2263 0.0000 C 0 0 -0.9986 1.7168 0.0000 C 0 0 -1.9621 0.3854 0.0000 C 0 0 -0.9986 -0.9285 0.0000 C 0 0 -0.1752 0.0000 0.0000 C 0 0 -0.1752 1.0336 0.0000 C 0 0 0.5431 -0.4029 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 5 1 0 7 10 1 0 10 1 1 0 10 4 1 0 M END > C1C=CC2C3CC(C=C3)C12 > NOCAS_M330 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 132.20228 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 O 0 0 14.0393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 M END > COCCOCCOCCOC > 112-49-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 178.22612 > CV5 $$$$ SciTegic02060916132D 74 82 0 0 0 0 999 V2000 6.5883 5.0050 0.0000 C 0 0 5.6652 4.2382 0.0000 O 0 0 5.9287 2.7676 0.0000 C 0 0 7.3248 2.2367 0.0000 C 0 0 7.5775 0.7573 0.0000 C 0 0 8.9848 0.2356 0.0000 C 0 0 9.9083 1.0017 0.0000 C 0 0 9.2375 -1.2438 0.0000 C 0 0 10.6447 -1.7655 0.0000 O 0 0 10.8975 -3.2449 0.0000 C 0 0 9.7413 -4.2007 0.0000 O 0 0 9.9909 -5.6798 0.0000 C 0 0 8.8322 -6.6337 0.0000 C 0 0 7.7082 -6.2133 0.0000 O 0 0 11.3966 -6.2032 0.0000 C 0 0 11.5963 -7.3865 0.0000 O 0 0 12.5528 -5.2475 0.0000 C 0 0 13.6774 -5.6662 0.0000 O 0 0 12.3032 -3.7684 0.0000 C 0 0 13.2281 -3.0039 0.0000 O 0 0 5.8880 1.5466 0.0000 O 0 0 4.7755 1.1532 0.0000 C 0 0 4.7755 -0.3256 0.0000 C 0 0 2.1842 -0.3256 0.0000 C 0 0 0.9632 -1.0039 0.0000 C 0 0 0.9632 -2.5641 0.0000 C 0 0 -0.3392 -3.3103 0.0000 C 0 0 -1.6280 -2.5641 0.0000 C 0 0 -2.8219 -3.3103 0.0000 C 0 0 -4.0972 -2.5641 0.0000 C 0 0 -4.0972 -1.0039 0.0000 C 0 0 -2.8219 -0.3256 0.0000 C 0 0 -1.6280 -1.0039 0.0000 C 0 0 -1.6087 0.1959 0.0000 C 0 0 -0.3392 -0.3256 0.0000 C 0 0 -0.3392 1.1532 0.0000 C 0 0 0.9632 1.8993 0.0000 C 0 0 2.1842 1.1532 0.0000 C 0 0 2.1929 2.3531 0.0000 C 0 0 3.4459 1.8993 0.0000 C 0 0 4.5177 2.9847 0.0000 C 0 0 4.1408 4.1239 0.0000 C 0 0 -5.3894 -3.3272 0.0000 O 0 0 -6.6971 -2.5909 0.0000 C 0 0 -6.7100 -1.0909 0.0000 O 0 0 -8.0154 -0.3520 0.0000 C 0 0 -8.0252 1.1488 0.0000 C 0 0 -6.9902 1.7562 0.0000 O 0 0 -9.3080 -1.1131 0.0000 C 0 0 -10.6156 -0.3765 0.0000 O 0 0 -11.9078 -1.1399 0.0000 C 0 0 -11.8899 -2.6398 0.0000 O 0 0 -13.1799 -3.4054 0.0000 C 0 0 -13.1654 -4.6053 0.0000 C 0 0 -14.4878 -2.6710 0.0000 C 0 0 -15.5198 -3.2834 0.0000 O 0 0 -14.5058 -1.1711 0.0000 C 0 0 -15.5522 -0.5836 0.0000 O 0 0 -13.2159 -0.4056 0.0000 C 0 0 -13.2303 0.7943 0.0000 O 0 0 -9.2952 -2.6131 0.0000 C 0 0 -10.3292 -3.2219 0.0000 O 0 0 -7.9898 -3.3519 0.0000 C 0 0 -7.9739 -4.8527 0.0000 O 0 0 -6.6668 -5.5901 0.0000 C 0 0 -5.3767 -4.8247 0.0000 O 0 0 -4.0688 -5.5590 0.0000 C 0 0 -3.0368 -4.9467 0.0000 C 0 0 -4.0508 -7.0589 0.0000 C 0 0 -3.0045 -7.6465 0.0000 O 0 0 -5.3408 -7.8244 0.0000 C 0 0 -5.3264 -9.0244 0.0000 O 0 0 -6.6487 -7.0900 0.0000 C 0 0 -7.6807 -7.7025 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 10 1 0 19 20 1 0 3 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 3 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 28 1 0 33 34 1 0 33 35 1 0 35 25 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 24 1 0 38 39 1 0 38 40 1 0 40 22 1 0 40 41 1 0 41 3 1 0 41 42 1 0 30 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 46 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 53 55 1 0 55 56 1 0 55 57 1 0 57 58 1 0 57 59 1 0 59 51 1 0 59 60 1 0 49 61 1 0 61 62 1 0 61 63 1 0 63 44 1 0 63 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 72 1 0 71 73 1 0 73 65 1 0 73 74 1 0 M END > COC1(CCC(C)COC2OC(CO)C(O)C(O)C2O)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C1C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O > 54522-52-0 > CCRIS > 0 > . > KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989 > 0 > 0 > 0 > 0 > 1063.22604 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > COC(=O)C(N)CSCCCl > 88169-60-2 > CCRIS > 1 > . > HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERI VATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990 > 0 > 1 > 0 > 1 > 197.68298 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > c1ccc(cc1)N=Nc2ccccc2 > 103-33-3 > VITIC > 1 > AZOBENZEN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 182.2212 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 M END > Nc1ccccc1Cl > 95-51-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 127.57154 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 P 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 3.8760 -0.7669 0.0000 O 0 0 3.8773 -2.2677 0.0000 C 0 0 2.5786 -3.0200 0.0000 C 0 0 2.5796 -4.2200 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > ClCCOP(=O)(OCCCl)OCCCl > 115-96-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 285.48984 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -2.8195 -1.5384 0.0000 C 0 0 -2.4400 -0.4000 0.0000 C 0 0 -3.3200 0.5600 0.0000 C 0 0 -4.4935 0.3092 0.0000 O 0 0 -2.9200 1.8100 0.0000 C 0 0 -1.6300 2.0900 0.0000 C 0 0 -0.7400 1.1100 0.0000 C 0 0 -0.7400 2.3500 0.0000 O 0 0 -2.5200 0.9000 0.0000 C 0 0 -1.3922 0.4899 0.0000 O 0 0 0.5600 1.1100 0.0000 C 0 0 1.4500 2.1000 0.0000 C 0 0 2.7500 1.8300 0.0000 C 0 0 3.1500 0.5400 0.0000 C 0 0 4.3147 0.2511 0.0000 O 0 0 2.2500 -0.4200 0.0000 C 0 0 0.9600 -0.1400 0.0000 C 0 0 1.5300 -1.6400 0.0000 C 0 0 3.6100 -0.9600 0.0000 C 0 0 4.7714 -1.2620 0.0000 C 0 0 -0.1100 -0.9000 0.0000 C 0 0 -1.1400 -0.1300 0.0000 C 0 0 -0.1539 -2.3865 0.0000 C 0 0 -1.2100 -2.9563 0.0000 O 0 0 0.8674 -3.0166 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 2 1 0 9 10 2 0 7 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 11 1 0 17 18 1 0 18 19 1 0 19 14 1 0 19 20 2 0 17 21 1 0 21 22 1 0 22 2 1 0 22 7 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M END > CC12C(O)C=CC3(OC1=O)C4CCC5(O)CC4(CC5=C)C(C23)C(=O)O > 77-06-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 346.37438 $$$$ SciTegic02060916132D 35 39 0 0 0 0 999 V2000 -4.7047 -3.5152 0.0000 C 0 0 -4.7184 -2.3153 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -4.7022 0.7916 0.0000 C 0 0 -4.6544 2.2917 0.0000 C 0 0 -3.3196 3.0026 0.0000 N 0 0 -3.2766 4.4993 0.0000 C 0 0 -4.5693 5.2853 0.0000 C 0 0 -5.8867 4.5742 0.0000 C 0 0 -7.1611 5.3598 0.0000 C 0 0 -8.4785 4.6487 0.0000 C 0 0 -9.7545 5.4387 0.0000 O 0 0 -9.7184 6.6382 0.0000 C 0 0 -8.5214 3.1520 0.0000 C 0 0 -9.8408 2.4365 0.0000 O 0 0 -9.8735 1.2369 0.0000 C 0 0 -7.2470 2.3665 0.0000 C 0 0 -5.9297 3.0776 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 N 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 4.3693 2.9269 0.0000 O 0 0 5.4036 2.3184 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 1.7385 4.4541 0.0000 O 0 0 0.6949 5.0465 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 6 1 0 19 10 1 0 4 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 1 0 28 29 1 0 27 30 2 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 2 0 34 21 1 0 34 25 1 0 22 35 1 0 35 3 1 0 M END > CCC1=C(CC2NCCc3cc(OC)c(OC)cc23)CC4N(CCc5cc(OC)c(OC)cc45)C1 > 4914-30-1 > CCRIS > 0 > . > SHUBBER,EK, JACOBSON-KRAM,D AND WILLIAMS,JR, COMPARISON OF THE AMESASSAY AND THE INDUCTION OF SISTER CHROMATID EXCHANGES: RESULTS WITH TENPHARMACEUTICALS AND FIVE SELECTED AGENTS, CELL BIOL. TOXICOL. 2(3):379-399,1986 > 0 > 0 > 0 > 0 > 478.62301 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -4.7428 1.4191 0.0000 Cl 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 M END > Clc1ccc2oc3ccccc3c2c1 > 51230-49-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 202.63638 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 5.2024 -2.6932 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 M END > OC(=O)COc1ccc(Cl)cc1Cl > 94-75-7 > VITIC > 0 > 24-D > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 221.03744 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9506 -0.8952 0.0000 O 0 0 -3.9141 -2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 3 1 0 17 11 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2ccc(C)nc12 > 389-08-2 > EPA2 > 0 > NALIDIXNA;NALIDIXAT > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 1 > TRAIN > 232.23528 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CCCCCCCCOc1ccc(cc1)C(=O)O > 2493-84-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 250.33338 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 M END > ClCCl > 75-09-2 > VITIC > 1 > DICLOMETH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 84.93258 > CV5 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8917 -2.2500 0.0000 N 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 0.0000 -6.0000 0.0000 C 0 0 0.0000 -7.5000 0.0000 C 0 0 1.2991 -8.2500 0.0000 C 0 0 2.5981 -7.5000 0.0000 C 0 0 2.5981 -6.0000 0.0000 C 0 0 1.2991 -5.2500 0.0000 C 0 0 1.2991 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 10 1 0 19 20 1 0 20 2 1 0 20 6 2 0 M END > Cc1cccc2C3NC3c4cc5ccccc5cc4c12 > 159714-84-8 > CCRIS > 1 > . > GLATT,H, ABU-SHQARA,E, MARTINE,U, BAIDOSSI,W, HARVEY,RG AND BLUM,J,K-REGION OXIDES AND IMINES DERIVED FROM ALKYLATED BENZ[A]ANTHRACENE CONGENERS:SYNTHESIS, STABILITY IN AQUEOUS MEDIA AND MUTAGENICITY, MUTAGENESIS 9(2):83-92,1994 > 0 > 0 > 0 > 1 > 257.3291 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.6500 2.9355 0.0000 C 0 0 4.8244 3.1821 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 3 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 3 1 0 14 9 1 0 M END > O=Nn1cc(CC#N)c2ccccc12 > 97672-08-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 185.18208 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > CC(C)CC(=O)C > 108-10-1 > VITIC > 0 > MEIBUKETO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 100.15888 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > OC(=O)COc1ccc(Cl)cc1 > 122-88-3 > EPA1 > 0 > CH-100;CLOFAMINO;METFOCLPH;CLPHOACEP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 186.59238 > CV3 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.8193 4.6606 0.0000 C 0 0 -4.0353 5.9336 0.0000 C 0 0 -4.7489 7.2530 0.0000 C 0 0 -6.2483 7.2947 0.0000 C 0 0 -6.9650 8.6133 0.0000 O 0 0 -8.1646 8.6450 0.0000 C 0 0 -7.0341 6.0170 0.0000 C 0 0 -6.3205 4.6976 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.4153 2.9701 0.0000 C 0 0 -8.8906 2.6991 0.0000 C 0 0 -9.3937 1.2860 0.0000 C 0 0 -10.8692 1.0118 0.0000 O 0 0 -11.2700 -0.1192 0.0000 C 0 0 -8.4213 0.1438 0.0000 C 0 0 -6.9460 0.4147 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 2 0 19 12 1 0 11 20 2 0 20 21 1 0 21 9 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 1 0 25 28 1 0 28 29 2 0 29 22 1 0 M END > COc1ccc(cc1)c2nc(c3ccc(OC)cc3)c([nH]2)c4ccc(OC)cc4 > 1728-96-7 > CCRIS > 1 > . > MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000 > 0 > 0 > 0 > 0 > 386.44308 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > ClC(=O)c1ccc(cc1)C(=O)Cl > 100-20-9 > EPA1 > 1 > TEREPHTCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 203.02216 > CV4 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 O 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > CCCCCCCCC(=O)OCC=C > 7493-72-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 198.30188 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 2.7788 7.7961 0.0000 Cl 0 0 3.1158 5.4773 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 6.9164 -1.2102 0.0000 Cl 0 0 4.6506 -1.8071 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 14 1 0 10 21 1 0 21 7 1 0 21 22 2 0 22 4 1 0 8 23 1 0 23 24 2 0 23 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 25 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)c3cccc(Cl)c3)c2c1)C(=O)c4cccc(Cl)c4 > 106532-73-4 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 474.31662 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1c(O)cccc1C(=O)O > 548-93-6 > EPA1 > 0 > HOANTHRA3 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 153.13538 > CV2 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 3.5871 -1.5034 0.0000 Cl 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.4513 -2.0201 0.0000 C 0 0 -2.1396 -3.4874 0.0000 C 0 0 -0.5701 -4.1788 0.0000 C 0 0 0.0400 -5.5491 0.0000 C 0 0 -0.8417 -6.7626 0.0000 C 0 0 -0.2315 -8.1329 0.0000 C 0 0 1.2602 -8.2897 0.0000 C 0 0 2.1419 -7.0762 0.0000 C 0 0 1.5318 -5.7059 0.0000 C 0 0 2.4135 -4.4923 0.0000 C 0 0 1.8032 -3.1233 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 2 1 0 18 19 1 0 19 10 1 0 19 20 2 0 20 3 1 0 20 7 1 0 M END > ClC1c2cccc3ccc4c5ccccc5cc1c4c23 > 149922-82-7 > CCRIS > 1 > . > GLATT,H, HENSCHLER,R, FRANK,H, SEIDEL,A, YANG,C, ABU-SHQARA,E ANDHARVEY,RG, SULFOTRANSFERASE-MEDIATED MUTAGENICITY OF 1-HYDROXYMETHYLPYRENE AND4H- CYCLOPENTA[DEF]CHRYSEN-4-OL AND ITS ENHANCEMENT BY CH LORIDE ANIONS,CARCINOGENESIS 14(4):599-602, 1993 > 0 > 1 > 0 > 1 > 274.74363 > CV3 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 7.3779 1.4188 0.0000 C 0 0 6.3375 0.8207 0.0000 O 0 0 5.0387 1.5727 0.0000 C 0 0 5.0406 2.7727 0.0000 O 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 N 0 0 2.4684 -2.8198 0.0000 C 0 0 3.7650 -3.5699 0.0000 C 0 0 3.7534 -5.0827 0.0000 C 0 0 2.4555 -5.8289 0.0000 C 0 0 2.4531 -7.3260 0.0000 C 0 0 3.4913 -7.9277 0.0000 O 0 0 1.1553 -8.0722 0.0000 C 0 0 -0.1401 -7.3213 0.0000 C 0 0 -0.1377 -5.8243 0.0000 C 0 0 -1.1759 -5.2225 0.0000 O 0 0 1.1601 -5.0781 0.0000 C 0 0 1.1626 -3.5810 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 7 2 0 15 16 1 0 16 17 2 0 17 5 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 24 25 2 3 25 26 1 0 26 27 2 0 26 28 1 0 28 21 1 0 28 29 2 0 29 18 1 0 M END > COC(=O)c1cc2c3ccccc3[nH]c2c(n1)c4ccc5C(=O)C=CC(=O)c5n4 > 104145-44-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 383.35631 > CV2 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > c1ccc2c(c1)ccc3ncccc23 > 85-02-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 1 > 179.21726 > CV2 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 0.3082 7.6484 0.0000 C 0 0 1.3512 8.2418 0.0000 C 0 0 2.6467 7.4840 0.0000 N 0 0 3.9520 8.2248 0.0000 C 0 0 3.9640 9.7255 0.0000 C 0 0 5.0077 10.3178 0.0000 Cl 0 0 2.6346 5.9832 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 Cl 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 O 0 0 5.1933 2.7032 0.0000 C 0 0 2.5978 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 12 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 2 0 27 11 1 0 27 20 1 0 M END > CCN(CCCl)CCCNc1c2ccc(Cl)cc2nc3ccc(OC)nc13 > 38915-28-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 407.33676 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 2.8608 1.3502 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > CC(O)CN(C)(C)NC(=O)C(=C)C > NOCAS_M582 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 188.2673 > CV5 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6031 -1.5008 0.0000 C 0 0 1.5655 -2.1036 0.0000 Cl 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 P 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 7.8030 -1.5008 0.0000 C 0 0 8.8431 -2.0994 0.0000 Cl 0 0 3.8760 -0.7669 0.0000 O 0 0 3.8773 -2.2677 0.0000 C 0 0 2.5786 -3.0200 0.0000 C 0 0 2.5796 -4.2200 0.0000 Cl 0 0 5.1763 -3.0193 0.0000 C 0 0 5.1760 -4.2193 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 7 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 M END > ClCC(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl > 13674-87-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 430.90476 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 -2.9981 0.0000 N 0 0 -2.3272 -3.6028 0.0000 O 0 0 -0.2489 -3.5938 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 5 13 1 0 13 14 2 0 13 15 1 0 M END > COc1cc(c2ncccc2c1)N(=O)O > 85-81-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 206.19799 > CV3 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 4.5831 -5.8459 0.0000 C 0 0 5.7764 -5.7201 0.0000 C 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.3548 0.7651 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 N 0 0 -1.7190 -4.5887 0.0000 O 0 0 7.8797 -4.1902 0.0000 N 0 0 8.5870 -5.1595 0.0000 O 0 0 8.3658 -3.0931 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 11 13 1 0 13 8 1 0 13 14 1 0 14 15 2 3 15 16 1 0 3 17 1 0 17 18 2 0 17 19 1 0 M END > CCC(CCOCN1C=CN(C)C1C=NO)N(=O)O > 129251-09-8 > CCRIS > 0 > . > SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-[2-(3-NITROPENTYLOXYMETHYL)]IMIDAZOLIUM CHLORIDE(WR#255,128) IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TE ST,LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-363:TOXICOLOGYSER-208, MAY1989 > 0 > 0 > 0 > 0 > 274.31677 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 4.9298 -5.8604 0.0000 C 0 0 3.8917 -5.2586 0.0000 N 0 0 2.8516 -5.8570 0.0000 C 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 N 0 0 3.8990 -0.7582 0.0000 C 0 0 5.1966 -1.5123 0.0000 C 0 0 6.5510 -0.8979 0.0000 C 0 0 7.5493 -2.0175 0.0000 C 0 0 6.7930 -3.3129 0.0000 S 0 0 5.3273 -2.9939 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 8 2 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CN(C)CCN(Cc1ccsc1)c2ccccn2 > 958-93-0 > VITIC > 0 > THENYLDIA;THDIAMHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 261.38576 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > CCOC(=O)C(=O)C > 617-35-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 116.11522 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Clc1ccc(Br)cc1 > 106-39-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 191.45296 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > CCC(=O)C > 78-93-3 > VITIC > 0 > BUTANONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 72.10571 $$$$ SciTegic02060916132D 60 66 0 0 0 0 999 V2000 5.8191 -1.7548 0.0000 C 0 0 5.8254 -0.5548 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5439 1.4241 0.0000 O 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 3.2722 -3.5199 0.0000 O 0 0 4.5730 -4.2685 0.0000 C 0 0 4.5783 -5.7685 0.0000 C 0 0 5.8799 -6.5140 0.0000 C 0 0 7.1763 -5.7595 0.0000 C 0 0 8.4802 -6.5027 0.0000 O 0 0 9.7763 -5.7460 0.0000 C 0 0 11.0805 -6.4869 0.0000 C 0 0 12.3744 -5.7279 0.0000 C 0 0 13.4177 -6.3207 0.0000 O 0 0 12.3640 -4.2280 0.0000 C 0 0 13.6570 -3.4659 0.0000 O 0 0 13.6444 -1.9652 0.0000 C 0 0 14.9356 -1.2016 0.0000 C 0 0 14.9200 0.2983 0.0000 C 0 0 15.9530 0.9090 0.0000 O 0 0 13.6133 1.0348 0.0000 C 0 0 13.6008 2.2347 0.0000 O 0 0 12.3221 0.2713 0.0000 C 0 0 11.2767 0.8605 0.0000 C 0 0 12.3377 -1.2286 0.0000 O 0 0 11.0598 -3.4870 0.0000 C 0 0 11.0515 -2.2870 0.0000 C 0 0 9.7660 -4.2460 0.0000 O 0 0 7.1711 -4.2595 0.0000 C 0 0 8.2083 -3.6559 0.0000 C 0 0 5.8695 -3.5140 0.0000 O 0 0 5.8820 -8.0148 0.0000 N 0 0 4.8440 -8.6169 0.0000 C 0 0 6.9222 -8.6130 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -4.5030 -3.2191 0.0000 O 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 1.9711 0.2243 0.0000 C 0 0 3.2691 0.9935 0.0000 C 0 0 3.2660 2.4940 0.0000 C 0 0 4.3042 3.0958 0.0000 O 0 0 1.9652 3.2426 0.0000 O 0 0 1.9627 4.4426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 1 0 25 26 1 0 25 27 1 0 27 19 1 0 17 28 1 0 28 29 1 0 28 30 1 0 30 13 1 0 11 31 1 0 31 32 1 0 31 33 1 0 33 8 1 0 10 34 1 0 34 35 1 0 34 36 1 0 6 37 1 0 37 38 2 0 38 39 1 0 38 40 1 0 40 41 1 0 41 42 2 0 41 43 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 2 0 47 48 1 0 48 49 1 0 48 50 2 0 50 43 1 0 50 51 1 0 51 52 2 0 51 53 1 0 53 40 2 0 53 54 1 0 54 55 2 0 55 37 1 0 55 56 1 0 56 3 1 0 56 57 1 0 57 58 2 0 57 59 1 0 59 60 1 0 M END > CCC1(O)CC(OC2CC(C(OC3CC(O)C(OC4CC(O)C(O)C(C)O4)C(C)O3)C(C)O2)N(C)C)c5c(O)c6C(=O)c7c(O)ccc(O)c7C(=O)c6cc5C1C(=O)OC > 63710-10-1 > CCRIS > 1 > . > THOMAS,HF, MUTAGENIC AND CYTOTOXIC POTENCIES OF A SERIES OFANTHRACYCLINE DERIVATIVES AS MEASURED BY HIS+ REVERSION, 8-AZAGUANINE RESISTANCEAND DIRECT PLATING CYTOTOXICITY TESTS IN SALMONELLA TYPHIMURI UM, TERATOG.,CARCINOG., MUTAGEN. 6(3):219-235, 1986 > 0 > 1 > 0 > 1 > 845.8826 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 M END > O=C1CCc2ccccc2O1 > 119-84-6 > VITIC > 0 > DIHCOUMAR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 148.15862 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 6.2394 2.0997 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 3 0 M END > N#CC=CC#N > 764-42-1 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 78.07208 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -5.3200 0.7861 0.0000 C 0 0 -6.6102 1.5527 0.0000 C 0 0 -7.1373 2.9349 0.0000 C 0 0 -8.6180 3.1745 0.0000 C 0 0 -9.5659 2.0119 0.0000 C 0 0 -9.0330 0.6098 0.0000 C 0 0 -7.5522 0.3702 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > Brc1ccc(cc1)C(=O)C2OC2c3ccccc3 > 32157-71-4 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 1 > 303.15064 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 I 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > OCC(O)CI > NOCAS_M265 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 201.99095 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 5.1929 -3.0062 0.0000 C 0 0 5.1932 -1.8062 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 O 0 0 -3.8933 -3.7570 0.0000 C 0 0 -5.1959 -3.0115 0.0000 C 0 0 -6.2332 -3.6148 0.0000 C 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1894 -6.0109 0.0000 C 0 0 -5.1872 -7.5117 0.0000 C 0 0 -6.4854 -8.2648 0.0000 C 0 0 -6.4837 -9.4648 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCCC(CC)OC(=O)c1cccc(c1)C(=O)OC(CC)CCCCC > NOCAS_M342 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 390.55611 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 -3.1058 2.4093 0.0000 C 0 0 -2.0668 1.8090 0.0000 O 0 0 -2.0662 0.3081 0.0000 C 0 0 -3.1055 -0.2919 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 -1.0326 1.4774 0.0000 C 0 0 1.3000 1.6354 0.0000 C 0 0 1.2999 2.8354 0.0000 O 0 0 2.6000 0.8854 0.0000 C 0 0 3.6394 1.4851 0.0000 C 0 0 2.6000 -0.3146 0.0000 C 0 0 -0.7667 -1.9439 0.0000 C 0 0 0.2722 -2.5445 0.0000 O 0 0 -1.8061 -2.5436 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 M END > COC(=O)C1(OC1(C)C(O)C(C)C)C(=O)N > NOCAS_M304 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 231.24567 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -2.3021 8.1016 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 6 21 2 0 21 2 1 0 M END > Cc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1 > 158729-21-6 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 298.35956 > CV3 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 1 1 0 14 9 1 0 M END > O1c2ccccc2Oc3ccccc13 > 262-12-4 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 184.19072 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 6 13 1 0 13 14 2 0 13 15 1 0 M END > ON(=O)c1cc(cc(c1)N(=O)O)N(=O)O > 99-35-4 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 219.15216 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.1368 -3.4973 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > Cc1cccc2c1ccc3ccccc23 > 832-69-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 192.25578 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -3.9106 -1.4992 0.0000 S 0 0 -4.9503 -0.9000 0.0000 O 0 0 -3.9101 -2.6992 0.0000 O 0 0 -4.9495 -2.0999 0.0000 O 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 18 13 1 0 15 19 1 0 19 20 2 0 19 21 2 0 19 22 1 0 11 23 1 0 23 24 2 0 23 25 2 0 23 26 1 0 5 27 1 0 27 28 1 0 27 29 2 0 29 2 1 0 M END > Cc1ccc(N=Nc2c(O)c(cc3cc(ccc23)S(=O)(=O)O)S(=O)(=O)O)c(C)c1 > 3761-53-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 436.45883 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 6.9313 -0.7443 0.0000 O 0 0 6.4430 -1.8405 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.6873 -4.3927 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 O 0 0 1.3063 4.9494 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 9 1 0 18 19 2 0 M END > OCC1OC(CC1O)N2C=C(COO)C(=O)NC2=O > 38716-10-8 > CCRIS > 1 > . > PATEL,U, BHIMANI,R AND FRENKEL,K, MECHANISM OF MUTAGENICITY BY5-HYDROPEROXYMETHYL-2'-DEOXYURIDINE, AN INTERMEDIATE PRODUCT OF IONIZINGRADIATION, IN BACTERIA. HPMDU BACTERIAL MUTAGENICITY AND OXIDATION OF DNA BASES,MUTAT. RES. 283(2):145-156, 1992 > 0 > 0 > 0 > 1 > 274.22735 > CV1 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0604 -3.3481 0.0000 C 0 0 -2.0831 -3.9758 0.0000 O 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 18 19 1 0 17 20 1 0 20 5 1 0 20 21 2 0 21 2 1 0 M END > Cc1ccc2nc3c(ccc4ccccc34)c(CO)c2c1 > 160543-00-0 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 273.3285 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > Nc1ccccc1C(=O)O > 118-92-3 > VITIC > 0 > ANTHRANIL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 137.13597 $$$$ SciTegic02060916132D 38 42 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.8069 3.2426 0.0000 C 0 0 -5.8122 4.7426 0.0000 C 0 0 -7.1138 5.4881 0.0000 C 0 0 -7.1180 6.6881 0.0000 N 0 0 -8.4102 4.7336 0.0000 C 0 0 -8.4050 3.2336 0.0000 C 0 0 -9.4422 2.6300 0.0000 C 0 0 -7.1034 2.4881 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -6.8060 -3.3447 0.0000 O 0 0 -4.4674 -3.4983 0.0000 C 0 0 -4.4684 -4.6983 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 20 1 0 18 28 1 0 28 13 2 0 28 29 1 0 29 30 1 0 29 31 2 0 31 10 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 3 1 0 34 7 2 0 15 35 1 0 35 36 2 0 35 37 1 0 37 38 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)CC(C)O5)c4c(O)c3C(=O)c12)C(=O)CO > 63521-85-7 > CCRIS > 1 > . > COLE,JA AND THOMAS,HF, IMPACT OF A POINT MUTATION IN THE MUC REGION OFPLASMID PKM101 ON ANTHRACYCLINE-INDUCED MUTAGENESIS IN SALMONELLA TYPHIMURIUM,ENVIRON. MUTAGEN. 7(1):129-133, 1985 > 0 > 1 > 0 > 1 > 527.51985 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1cccc(c1O)N(=O)O > 603-87-2 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985 > 0 > 0 > 0 > 0 > 156.13932 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -2.3900 4.0792 0.0000 C 0 0 -2.3912 2.8792 0.0000 O 0 0 -1.0921 2.1266 0.0000 C 0 0 0.1437 2.8738 0.0000 C 0 0 0.1261 4.0737 0.0000 O 0 0 1.4657 2.1266 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 N 0 0 1.4602 -3.5278 0.0000 C 0 0 0.1437 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -5.0292 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 3 1 0 20 21 2 0 21 7 1 0 21 12 1 0 M END > COc1c(O)cc2CCN(C)C3Cc4ccccc4c1c23 > 3153-55-7 > CCRIS > 1 > . > NOZAKA,T, WATANABE,F, TADAKI,S, ISHINO,M, MORIMOTO,I, KUNITOMO,J,ISHII,H, AND NATORI,S, MUTAGENICITY OF ISOQUINOLINE ALKALOIDS, ESPECIALLY OF THEAPORPHINE TYPE, MUTAT. RES. 240(4):267-79, 1990 > 0 > 1 > 0 > 0 > 281.34895 > CV1 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 -1.9621 1.6209 0.0000 C 0 0 -0.8500 1.1700 0.0000 C 0 0 0.0087 2.0083 0.0000 C 0 0 -0.9100 -1.3400 0.0000 C 0 0 0.2700 -1.8300 0.0000 C 0 0 1.3800 -1.4900 0.0000 C 0 0 2.0400 -0.5300 0.0000 O 0 0 0.8900 -0.4200 0.0000 C 0 0 1.7033 0.4624 0.0000 C 0 0 -0.3500 0.0000 0.0000 C 0 0 -2.2000 -1.2500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 8 9 1 0 8 10 1 0 10 2 1 0 10 11 1 0 11 4 1 0 M END > CC1(C)C2CC3OC3(C)C1C2 > 1686-14-2 > CCRIS > 0 > PINENEOXA > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 0 > 152.23344 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 5.0356 -1.3582 0.0000 N 0 0 5.0337 -2.5582 0.0000 O 0 0 6.0760 -0.7603 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > Cn1c2ccccc2c3ccc(cc13)N(=O)O > 188107-70-2 > CCRIS > 1 > . > ANDRE,V, BIOSSART,C, SICHEL,F, GAUDUCHON,P, LE TALAER,JY, LANCELOT,JC,MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITY OF NITRO- ANDAMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIMURIUM. III . METHYLATEDDERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 389(2-3):247-260, 1997 > 0 > 1 > 0 > 0 > 228.24658 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -4.9447 3.6050 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 M END > CC(=O)Nc1ccc2ncccc2c1 > 22433-76-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 186.20989 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 2 1 0 18 6 2 0 M END > Oc1cccc2C(=O)c3c(O)cccc3C(=O)c12 > 117-12-4 > EPA1 > 1 > ANTHRARUF > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 240.21092 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 0.2455 -2.1211 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.9414 -0.8892 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0031 2.7742 0.0000 C 0 0 1.0432 3.3727 0.0000 O 0 0 -1.0351 3.3760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -1.4454 1.5717 0.0000 C 0 0 -2.0933 -0.4218 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 2 1 0 12 13 1 0 M END > CC1(C)CC(C(=O)O)C(C)(C)N1O > 2154-68-9 > CCRIS > 0 > . > SOSNOVSKY,G, A CRITICAL EVALUATION OF THE PRESENT STATUS OF TOXICITYOF AMINOXYL RADICALS, J. PHARM. SCI. 81(6):496-499, 1992 > 0 > 0 > 0 > 0 > 187.23617 > CV4 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 N 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -10.3993 3.0007 0.0000 C 0 0 -11.6967 3.7552 0.0000 C 0 0 -12.7382 3.1591 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 11 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 19 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 22 26 1 0 26 27 1 0 27 28 1 0 M END > OCCN(CCO)c1ccc(cc1)N=Nc2ccc(nc2)N(CCO)CCO > 150147-09-4 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 1 > 0 > 0 > 1 > TRAIN > 389.44877 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 7.8039 2.9994 0.0000 C 0 0 7.8069 4.5002 0.0000 C 0 0 9.1078 5.2488 0.0000 C 0 0 9.1102 6.4488 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 M END > CCCCCN(CCCCC)CCCCC > 621-77-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 227.42922 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 O 0 0 1.0432 3.5994 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.7248 1.2135 0.0000 C 0 0 -3.6065 0.0000 0.0000 C 0 0 -5.0313 0.4623 0.0000 O 0 0 -5.0314 1.9623 0.0000 C 0 0 -4.7174 3.4231 0.0000 O 0 0 -3.6048 2.4258 0.0000 C 0 0 -2.7248 -1.2135 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 14 12 1 0 10 15 1 0 15 16 1 0 16 8 1 0 16 17 2 0 17 3 1 0 M END > COc1cc(OC)c2C3C(OC4OC34)Oc2c1 > 135105-90-7 > CCRIS > 1 > . > TURMO,E, SANCHEZ-BAEZA,F, BUJONS,J, CAMPS,F, CASELLAS,M, SOLANAS,AMAND MESSEGUER,A, SYNTHESIS AND MUTAGENICITY OF THE AFLATOXIN B1 MODEL 3A,8A-DIHYDRO-4,6-DIMETHOXYFURO[2,3-B]BENZOFURAN AND ITS 2,3-EP OXY DERIVATIVE, J.AGRIC. FOOD CHEM. 39(10):1723-1728, 1991 > 0 > 1 > 0 > 1 > 236.22067 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1nncc2cccnc12 > 23590-59-2 > CCRIS > 1 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 0 > 165.57976 > CV1 $$$$ SciTegic02060916132D 28 28 0 0 0 0 999 V2000 12.7394 -1.3297 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 11.6969 0.4681 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -5.2156 -10.4976 0.0000 C 0 0 -5.2181 -11.6976 0.0000 C 0 0 -6.2538 -9.8957 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 26 28 1 0 M END > CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C > 27554-26-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 390.55611 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Cc1cccc(C)c1 > 108-38-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 106.165 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -5.1634 9.4686 0.0000 C 0 0 -5.1681 8.2686 0.0000 C 0 0 -6.2098 7.6730 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 M END > CC(C)NCC(O)COc1cccc2ccccc12 > NOCAS_M507 > EPA1 > 0 > DEXPROPRA;DEXPROHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 259.34344 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.3966 2.2806 0.0000 O 0 0 -6.3552 1.0813 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 0.0024 -3.9168 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 10 1 0 19 20 2 0 20 21 1 0 21 6 1 0 21 22 2 0 22 3 1 0 M END > OCc1ccc2c(CO)c3ccc4ccccc4c3nc2c1 > 160543-10-2 > CCRIS > 0 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 289.3279 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(Cl)cc1N(=O)O > 89-63-4 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 174.58498 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.5207 -12.3473 0.0000 C 0 0 1.8174 -11.3750 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 11 2 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CCCCCNC(=O)C=Cc1oc(cc1)N(=O)O > 97461-42-2 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 254.28231 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Br 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 6 9 1 0 9 10 2 0 10 3 1 0 M END > BrCc1ccc(CBr)cc1 > 623-24-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 263.95712 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -2.5765 7.5048 0.0000 N 0 0 -1.2731 8.2489 0.0000 C 0 0 -1.2665 9.4488 0.0000 O 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 10 14 1 0 14 15 2 0 15 7 1 0 5 16 1 0 16 17 1 0 16 18 2 0 18 2 1 0 M END > Clc1ccc(Oc2ccc(NC=O)cc2)c(Cl)c1 > 53552-01-5 > CCRIS > 1 > . > MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995 > 0 > 0 > 0 > 1 > 282.12206 > CV5 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 5.4289 2.3060 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6907 0.6167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4332 -0.6715 0.0000 F 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0418 2.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.3325 1.5372 0.0000 O 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 5.9111 1.3104 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 8 1 0 14 15 1 0 14 16 1 0 16 5 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 4 1 0 21 22 1 0 21 23 1 0 23 2 1 0 23 24 1 0 23 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 M END > CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO > 50-02-2 > CCRIS > 0 > . > SINGH,H, SINGH,JR, DHILLON,VS, BALI,D AND PAUL,H, IN VITRO AND IN VIVOGENOTOXICITY EVALUATION OF HORMONAL DRUGS II. DEXAMETHASONE, MUTAT. RES. 308(1):89-97, 1994 > 0 > 1 > 0 > 0 > 392.46106 > CV2 $$$$ SciTegic02060916132D 34 38 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6221 -3.0405 0.0000 C 0 0 3.9838 -4.4963 0.0000 C 0 0 2.9039 -5.5373 0.0000 N 0 0 3.2628 -6.9946 0.0000 C 0 0 2.1809 -8.0348 0.0000 C 0 0 2.5397 -9.4921 0.0000 C 0 0 1.4578 -10.5322 0.0000 C 0 0 1.8166 -11.9895 0.0000 C 0 0 0.7368 -13.0306 0.0000 C 0 0 1.0984 -14.4864 0.0000 C 0 0 2.5400 -14.9011 0.0000 C 0 0 2.8293 -16.0657 0.0000 F 0 0 3.6199 -13.8600 0.0000 C 0 0 3.2582 -12.4042 0.0000 C 0 0 0.0162 -10.1148 0.0000 C 0 0 -1.0670 -11.1525 0.0000 C 0 0 -2.5073 -10.7334 0.0000 C 0 0 -2.8644 -9.2765 0.0000 C 0 0 -4.0166 -8.9412 0.0000 F 0 0 -1.7813 -8.2388 0.0000 C 0 0 -0.3411 -8.6579 0.0000 C 0 0 1.4624 -5.1227 0.0000 C 0 0 1.1007 -3.6669 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 2 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 19 1 0 18 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 26 1 0 14 33 1 0 33 34 1 0 34 11 1 0 M END > Oc1nc2ccccc2n1C3CCN(CCCC(c4ccc(F)cc4)c5ccc(F)cc5)CC3 > 2062-78-4 > CCRIS > 0 > PIMOZIDE > BALBI,A MUSCETTOLA,G STAIANO,N MARTIRE,G AND DE LORENZO,F, PSYCHOTROPIC DRUGS: EVALUATION OF MUTAGENIC EFFECT, PHARMACOL. RES. COMMUN.12(5):423-431, 1980 > 0 > 0 > 0 > 0 > 461.54616 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 N 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1nncc2ccncc12 > 162022-93-7 > CCRIS > 0 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 0 > 165.57976 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Sc1ccccc1 > 108-98-5 > CCRIS > 0 > THIOPHENL > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 110.17684 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Clc1cccnc1 > 626-60-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 113.54496 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 S 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 Cl 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Clc1ccc(CSc2ccc(Cl)cc2)cc1 > 103-17-3 > EPA1 > 0 > CHLORBENS > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 269.1895 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 4 7 1 0 M END > CC(=O)C(=NO)C > 57-71-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 101.10388 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 M END > BrCBr > 74-95-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 173.83458 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.6031 -1.5008 0.0000 C 0 0 3.6432 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CCN(CC)CCCN > 104-78-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.23122 > CV5 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8983 -0.7549 0.0000 C 0 0 4.9386 -0.1567 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.4905 -5.2627 0.0000 C 0 0 7.5307 -4.6646 0.0000 N 0 0 5.1873 -7.5117 0.0000 C 0 0 6.4837 -8.2663 0.0000 C 0 0 6.4785 -9.7663 0.0000 C 0 0 5.1769 -10.5118 0.0000 C 0 0 5.1727 -11.7118 0.0000 F 0 0 3.8804 -9.7573 0.0000 C 0 0 3.8856 -8.2573 0.0000 C 0 0 2.5902 -6.0059 0.0000 C 0 0 2.5854 -7.5060 0.0000 C 0 0 1.2841 -8.2520 0.0000 C 0 0 -0.0126 -7.4979 0.0000 C 0 0 -0.0080 -5.9979 0.0000 C 0 0 1.2934 -5.2520 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 3 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 2 14 1 0 14 15 1 0 15 16 1 0 16 17 3 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 14 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 M END > CC(C=C(C#N)c1ccc(F)cc1)C(C(C#N)c2ccc(F)cc2)c3ccccc3 > 128350-04-9 > CCRIS > 0 > . > AL-ARAB,MM, GHANEM,BS AND MASLAT,AO, SYNTHESIS, SPECTROSCOPY, ANDMUTAGENICITY OF NOVEL HEPTENEDINITRILES, TOXICOL. ENVIRON. CHEM. 27(4):267-275,1990 > 0 > 0 > 0 > 0 > 398.4472 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 3 1 0 11 12 1 0 8 13 1 0 13 14 2 0 13 15 1 0 M END > COc1c(Cl)c(Cl)c(c(Cl)c1Cl)N(=O)O > 2438-88-2 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 292.93149 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 0.2391 3.1845 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 2.5595 0.2893 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 4.0364 -3.9384 0.0000 N 0 0 3.7019 -5.3204 0.0000 C 0 0 5.1266 -4.8510 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 0.0890 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 -2.2924 -0.4674 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 8 12 1 0 12 13 2 0 12 14 1 0 14 4 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 2 1 0 23 15 2 0 M END > Cc1nc2C(=O)C=C(N3CC3)C(=O)c2c4[nH]c5ccccc5c14 > 114656-96-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 303.31472 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 M END > CC(Cl)C(Br)CBr > 97166-13-7 > CCRIS > 1 > . > OMICHINSKI,JG, SOEDERLUND,EJ, BAUSANO,JA, DYBING,E AND NELSON,SD,SYNTHESIS AND MUTAGENICITY OF SELECTIVELY METHYLATED ANALOGS OFTRIS(2,3-DIBROMOPROPYL) PHOSPHATE AND 1,2-DIBROMO-3-CHLOROPROPANE, MUTAG ENESIS2(4):287-292, 1987 > 0 > 0 > 0 > 1 > 250.35938 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 3 15 1 0 15 16 2 0 15 17 1 0 M END > Oc1c(cc(c(O)c1N(=O)O)N(=O)O)N(=O)O > 82-71-3 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 251.15095 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 C 0 0 1.0351 3.6026 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 10 12 1 0 6 13 1 0 13 14 1 0 13 15 1 0 M END > CN(C)c1nc(nc(n1)N(C)C)N(C)C > 645-05-6 > VITIC > 0 > ALTRETAMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 210.27941 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1CCCCC1 > 110-82-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 84.15947 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2100 -4.1062 0.0000 O 0 0 5.5026 -3.1368 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.5241 -4.3930 0.0000 O 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 S 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 9 1 0 13 14 1 0 14 15 2 0 M END > OCC(O)C(O)C(O)C1SCCN1N=O > 92134-94-6 > CCRIS > 0 > . > UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984 > 0 > 1 > 0 > 1 > 238.26146 > CV1 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 8.8391 -0.9098 0.0000 C 0 0 7.7988 -1.5080 0.0000 N 0 0 7.7970 -2.7080 0.0000 C 0 0 6.4999 -0.7561 0.0000 C 0 0 5.1988 -1.5042 0.0000 C 0 0 3.8999 -0.7523 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5999 -0.3004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5996 -3.0013 0.0000 C 0 0 1.3010 -3.7520 0.0000 C 0 0 1.3018 -5.2520 0.0000 C 0 0 2.6012 -6.0013 0.0000 C 0 0 3.8998 -5.2506 0.0000 C 0 0 3.8990 -3.7506 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CN(C)CCOC(C)(c1ccccc1)c2ccccn2 > NOCAS_M327 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 270.36938 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 N 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -5.1962 6.0000 0.0000 C 0 0 -6.4952 5.2499 0.0000 C 0 0 -6.4952 3.7499 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 6 1 0 15 16 1 0 16 17 2 0 17 4 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 2 1 0 23 18 1 0 M END > O1C2C1c3nc4ccc5ccccc5c4cc3c6ccccc26 > 67976-98-1 > CCRIS > 1 > . > BONIN,AM, ROSARIO,CA, DUKE,CC, BAKER,RSU, RYAN,AJ AND HOLDER,GM, THEMUTAGENICITY OF DIBENZ[A,J]ACRIDINE, SOME METABOLITES AND OTHER DERIVATIVES INBACTERIA AND MAMMALIAN CELLS, CARCINOGENESIS 10(6):107 9-1084, 1989 > 0 > 1 > 0 > 1 > 295.33402 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CN(C)N=Nc1ccc(C)cc1 > 7203-89-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 163.21962 > CV1 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 11.4386 -0.8827 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 6.5256 -2.2578 0.0000 C 0 0 6.5267 -3.4578 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 6 18 1 0 18 19 2 0 2 20 1 0 M END > CC(=CCCC(C)(OC(=O)c1ccccc1N)C=C)C > NOCAS_M384 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 273.37001 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 4.2708 -0.9766 0.0000 N 0 0 5.4017 -0.5752 0.0000 O 0 0 4.0533 -2.1567 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc2ccc3c(ccc4ccc1c2c34)N(=O)O > 1767-28-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 265.26344 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 3 0 2 12 1 0 12 13 2 0 M END > CN(Cc1cccc(c1)C#N)N=O > 98736-49-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 175.18726 > CV5 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 M END > c1cscn1 > 288-47-1 > EPA1 > 1 > THIAZOLE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 85.12762 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 3.6439 3.3611 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 0.9300 1.1400 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 19 21 1 0 21 4 2 0 21 15 1 0 M END > Cc1cc2c3cc4ccccc4cc3c5cccc(c1)c25 > 95741-57-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 266.33585 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Clc1ccncc1 > 7379-35-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 113.54496 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 M END > CC(O)COCC(C)O > NOCAS_M369 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 134.17355 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -6.2991 0.6002 0.0000 C 0 0 -6.3014 -0.5998 0.0000 C 0 0 -7.3420 -1.1974 0.0000 O 0 0 -5.0029 -1.3524 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5225 -2.8202 0.0000 O 0 0 -3.8372 -3.5442 0.0000 C 0 0 -4.8639 -2.9229 0.0000 O 0 0 -3.8685 -5.0447 0.0000 C 0 0 -5.1815 -5.7702 0.0000 C 0 0 -5.2097 -7.2699 0.0000 C 0 0 -3.9250 -8.0442 0.0000 C 0 0 -2.6121 -7.3188 0.0000 C 0 0 -2.5838 -5.8191 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 8 1 0 16 11 1 0 9 17 2 0 17 5 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CC(=O)Nc1ccc2c(Cc3ccccc23)c1OC(=O)c4ccccc4 > 99240-67-2 > CCRIS > 0 > . > CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985 > 0 > 1 > 0 > 0 > 343.37528 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.8068 3.7185 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 2 1 0 20 15 2 0 M END > Cc1c(C)c2c(ccc3ccccc23)c4CCC(=O)c14 > 894-52-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 260.32974 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(N)CN > NOCAS_M457 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 74.1249 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 O 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8916 4.9570 0.0000 O 0 0 -4.9336 3.1588 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 1 0 16 18 2 0 18 7 1 0 18 19 1 0 M END > CCC(=C)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl > 58-54-8 > VITIC > 0 > ETACRYNNA;ETACRYNAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 303.13798 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 O 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 Br 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -3.7393 -3.0483 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 1 0 17 18 1 0 17 19 2 0 19 5 1 0 19 20 1 0 20 2 1 0 20 21 1 0 M END > OC1C=Cc2cc3c(ccc4ccccc34)c(Br)c2C1O > 87425-69-2 > CCRIS > 0 > . > FU,PP, VON TUNGELN,LS, UNRUH,LE, NI,Y AND CHOU,MW, COMPARATIVEREGIOSELECTIVE AND STEREOSELECTIVE METABOLISM OF 7-CHLOROBENZ[A]ANTHRACENE AND7-BROMOBENZ[A]-ANTHRACENE BY MOUSE AND RAT LIVER MICROSOMES, CARCINOGENESIS12(3):371-378, 1991 > 0 > 1 > 0 > 1 > 341.19862 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.5517 0.8722 0.0000 O 0 0 -7.5554 1.9869 0.0000 C 0 0 -6.8054 3.2859 0.0000 C 0 0 -5.3382 2.9741 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 14 2 0 11 19 1 0 19 20 2 0 20 5 1 0 20 21 1 0 M END > NS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl > 54-31-9 > VITIC > 0 > FUROSEMID;FUROSEMNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 330.74414 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 7.9687 0.5353 0.0000 O 0 0 7.6322 1.6871 0.0000 C 0 0 8.6766 2.7918 0.0000 C 0 0 8.2749 4.1977 0.0000 C 0 0 6.8288 4.5592 0.0000 C 0 0 5.7442 3.4947 0.0000 C 0 0 4.3383 3.8563 0.0000 C 0 0 3.9366 5.3024 0.0000 C 0 0 2.4905 5.7041 0.0000 C 0 0 1.4059 4.5994 0.0000 C 0 0 1.8478 3.1332 0.0000 C 0 0 3.2939 2.7516 0.0000 C 0 0 3.6956 1.3256 0.0000 C 0 0 2.6512 0.2410 0.0000 C 0 0 3.0529 -1.2453 0.0000 C 0 0 2.0085 -2.2897 0.0000 C 0 0 2.4102 -3.7558 0.0000 C 0 0 3.8161 -4.0973 0.0000 C 0 0 4.8605 -3.0529 0.0000 C 0 0 4.4588 -1.6068 0.0000 C 0 0 5.5434 -0.4619 0.0000 C 0 0 5.1015 0.9440 0.0000 C 0 0 6.1861 2.0486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 22 1 0 22 13 1 0 22 23 2 0 23 2 1 0 23 6 1 0 M END > Oc1cccc2c3ccccc3c4cc5ccccc5cc4c12 > 115165-01-0 > CCRIS > 0 > . > KUMAR,S, KOLE,PL AND SIKKA,HC, MUTAGENICITY OF DIBENZ[A,C]ANTHRACENEAND ITS DERIVATIVES IN SALMONELLA TYPHIMURIUM TA100, MUTAT. RES. 242(4):337-343,1990 > 0 > 1 > 0 > 0 > 294.34596 > CV3 $$$$ SciTegic02060916132D 109115 0 0 0 0 999 V2000 11.4651 -12.5801 0.0000 C 0 0 10.4234 -11.9843 0.0000 C 0 0 10.4189 -10.7844 0.0000 O 0 0 9.1270 -12.7405 0.0000 C 0 0 7.8257 -11.9928 0.0000 N 0 0 7.8217 -10.4920 0.0000 C 0 0 8.8595 -9.8895 0.0000 O 0 0 6.5204 -9.7442 0.0000 C 0 0 5.4826 -10.3467 0.0000 C 0 0 6.5163 -8.2434 0.0000 C 0 0 7.5541 -7.6409 0.0000 O 0 0 5.2150 -7.4957 0.0000 C 0 0 4.1772 -8.0981 0.0000 C 0 0 5.2110 -5.9949 0.0000 N 0 0 3.9097 -5.2471 0.0000 C 0 0 2.8719 -5.8496 0.0000 O 0 0 3.9057 -3.7463 0.0000 C 0 0 2.6044 -2.9986 0.0000 N 0 0 1.3057 -3.7508 0.0000 C 0 0 1.3078 -4.9508 0.0000 O 0 0 0.0044 -3.0031 0.0000 C 0 0 -1.2916 -3.7584 0.0000 N 0 0 -2.5937 -3.0138 0.0000 C 0 0 -2.5998 -1.5138 0.0000 N 0 0 -1.3039 -0.7584 0.0000 C 0 0 -1.3088 0.4416 0.0000 N 0 0 -0.0018 -1.5031 0.0000 C 0 0 1.0350 -0.8988 0.0000 C 0 0 -3.8919 -3.7668 0.0000 C 0 0 -5.1936 -3.0199 0.0000 C 0 0 -6.4919 -3.7730 0.0000 N 0 0 -7.7936 -3.0261 0.0000 C 0 0 -9.0918 -3.7791 0.0000 C 0 0 -9.0890 -4.9791 0.0000 N 0 0 -10.3936 -3.0322 0.0000 C 0 0 -11.4316 -3.6344 0.0000 O 0 0 -10.3964 -1.8322 0.0000 N 0 0 -3.8914 -5.2677 0.0000 C 0 0 -4.9301 -5.8687 0.0000 O 0 0 -2.8518 -5.8670 0.0000 N 0 0 5.2036 -2.9928 0.0000 C 0 0 5.1976 -1.4920 0.0000 O 0 0 6.4939 -0.7357 0.0000 C 0 0 7.7950 -1.4823 0.0000 O 0 0 9.0921 -0.7290 0.0000 C 0 0 10.3922 -1.4788 0.0000 C 0 0 10.3936 -2.6788 0.0000 O 0 0 9.0883 0.7710 0.0000 C 0 0 10.1260 1.3736 0.0000 O 0 0 7.7873 1.5177 0.0000 C 0 0 7.7843 2.7177 0.0000 O 0 0 6.4902 0.7644 0.0000 C 0 0 5.1870 1.5088 0.0000 O 0 0 5.1792 3.0096 0.0000 C 0 0 6.4759 3.7638 0.0000 O 0 0 6.4711 5.2638 0.0000 C 0 0 7.7700 6.0157 0.0000 C 0 0 7.7694 7.2157 0.0000 O 0 0 5.1697 6.0097 0.0000 C 0 0 5.1659 7.2097 0.0000 O 0 0 3.8730 5.2556 0.0000 C 0 0 2.5694 5.9992 0.0000 O 0 0 1.2731 5.2428 0.0000 C 0 0 0.2307 5.8373 0.0000 O 0 0 1.2790 4.0428 0.0000 N 0 0 3.8778 3.7556 0.0000 C 0 0 2.8405 3.1523 0.0000 O 0 0 6.5060 -3.7387 0.0000 C 0 0 7.8567 -3.1163 0.0000 C 0 0 8.8616 -4.2299 0.0000 N 0 0 8.1130 -5.5298 0.0000 C 0 0 6.6454 -5.2195 0.0000 N 0 0 9.1310 -14.2413 0.0000 C 0 0 8.0932 -14.8438 0.0000 O 0 0 10.4323 -14.9891 0.0000 N 0 0 10.4364 -16.4899 0.0000 C 0 0 11.7377 -17.2376 0.0000 C 0 0 11.7417 -18.7384 0.0000 C 0 0 12.9558 -19.5975 0.0000 N 0 0 12.4931 -21.0244 0.0000 C 0 0 10.9932 -21.0253 0.0000 C 0 0 10.5287 -19.5991 0.0000 S 0 0 13.3760 -22.2379 0.0000 C 0 0 14.8554 -22.3347 0.0000 N 0 0 15.2068 -23.7929 0.0000 C 0 0 13.9285 -24.5778 0.0000 C 0 0 12.7871 -23.6046 0.0000 S 0 0 16.5903 -24.3680 0.0000 C 0 0 17.5430 -23.6383 0.0000 O 0 0 16.7854 -25.8561 0.0000 N 0 0 18.1713 -26.4321 0.0000 C 0 0 18.3663 -27.9202 0.0000 C 0 0 19.7522 -28.4962 0.0000 C 0 0 19.9473 -29.9843 0.0000 N 0 0 18.9946 -30.7139 0.0000 C 0 0 21.3332 -30.5603 0.0000 C 0 0 21.5282 -32.0484 0.0000 C 0 0 22.9141 -32.6244 0.0000 C 0 0 23.1092 -34.1125 0.0000 N 0 0 24.4950 -34.6885 0.0000 C 0 0 25.4477 -33.9588 0.0000 N 0 0 24.6901 -36.1766 0.0000 C 0 0 26.0760 -36.7526 0.0000 C 0 0 26.2731 -38.2396 0.0000 C 0 0 27.6594 -38.8125 0.0000 C 0 0 28.8487 -37.8983 0.0000 C 0 0 29.9577 -38.3566 0.0000 Cl 0 0 28.6517 -36.4113 0.0000 C 0 0 27.2654 -35.8384 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 21 1 0 27 28 1 0 23 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 2 0 35 37 1 0 29 38 1 0 38 39 2 0 38 40 1 0 17 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 49 1 0 48 50 1 0 50 51 1 0 50 52 1 0 52 43 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 57 58 1 0 56 59 1 0 59 60 1 0 59 61 1 0 61 62 1 0 62 63 1 0 63 64 2 0 63 65 1 0 61 66 1 0 66 54 1 0 66 67 1 0 41 68 1 0 68 69 2 0 69 70 1 0 70 71 1 0 71 72 2 0 72 68 1 0 4 73 1 0 73 74 2 0 73 75 1 0 75 76 1 0 76 77 1 0 77 78 1 0 78 79 2 0 79 80 1 0 80 81 2 0 81 82 1 0 82 78 1 0 80 83 1 0 83 84 2 0 84 85 1 0 85 86 2 0 86 87 1 0 87 83 1 0 85 88 1 0 88 89 2 0 88 90 1 0 90 91 1 0 91 92 1 0 92 93 1 0 93 94 1 0 94 95 1 0 94 96 1 0 96 97 1 0 97 98 1 0 98 99 1 0 99100 1 0 100101 2 0 100102 1 0 102103 1 0 103104 1 0 104105 1 0 105106 1 0 106107 1 0 106108 1 0 108109 1 0 109103 1 0 M END > CC(O)C(NC(=O)C(C)C(O)C(C)NC(=O)C(NC(=O)c1nc(nc(N)c1C)C(CNCC(N)C(=O)N)C(=O)N)C(OC2OC(CO)C(O)C(O)C2OC3OC(CO)C(O)C(OC(=O)N)C3O)c4c[nH]cn4)C(=O)NCCc5nc(cs5)c6nc(cs6)C(=O)NCCCN(C)CCCNC(=N)CC7CCC(Cl)CC7 > 69227-45-8 > CCRIS > 1 > . > UMEZAWA,K, HARESAKU,M, MURAMATSU,M AND MATSUSHIMA,T, MUTAGENICITY OFANTHRACYCLINE GLYCOSIDES AND BLEOMYCINS IN A SALMONELLA ASSAY SYSTEM, BIOMED.PHARMACOTHER. 41(5):214-218, 1987 > 0 > -1 > 0 > 1 > 1598.20183 > CV2 $$$$ SciTegic02060916132D 52 56 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 S 0 0 -3.6384 -0.9011 0.0000 O 0 0 -2.5984 -2.7004 0.0000 O 0 0 -3.6377 -2.1009 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 7.7928 -6.0048 0.0000 C 0 0 9.0914 -5.2526 0.0000 C 0 0 10.3931 -5.9981 0.0000 C 0 0 11.6896 -5.2436 0.0000 C 0 0 11.6844 -3.7436 0.0000 C 0 0 12.9800 -2.9861 0.0000 N 0 0 14.2852 -3.7271 0.0000 C 0 0 15.3204 -3.1202 0.0000 C 0 0 12.9727 -1.4853 0.0000 C 0 0 14.2684 -0.7277 0.0000 C 0 0 14.2633 0.7723 0.0000 C 0 0 15.5597 1.5268 0.0000 C 0 0 16.8613 0.7813 0.0000 C 0 0 16.8665 -0.7187 0.0000 C 0 0 15.5701 -1.4732 0.0000 C 0 0 18.1689 -1.4646 0.0000 S 0 0 19.2064 -0.8617 0.0000 O 0 0 18.1726 -2.6646 0.0000 O 0 0 19.2099 -2.0615 0.0000 O 0 0 10.3828 -2.9981 0.0000 C 0 0 9.0864 -3.7526 0.0000 C 0 0 7.7953 -7.5056 0.0000 C 0 0 6.4966 -8.2562 0.0000 C 0 0 6.4971 -9.7562 0.0000 C 0 0 7.7964 -10.5057 0.0000 C 0 0 7.7968 -11.7057 0.0000 O 0 0 9.0952 -9.7553 0.0000 C 0 0 9.0946 -8.2553 0.0000 C 0 0 10.3942 -7.5044 0.0000 S 0 0 11.4340 -8.1035 0.0000 O 0 0 10.3935 -6.5044 0.0000 O 0 0 11.4329 -6.9036 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 9 11 1 0 11 12 2 0 11 13 2 0 11 14 1 0 3 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 18 21 1 0 21 22 2 3 22 23 1 0 23 24 2 3 24 25 1 0 25 26 2 3 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 34 35 2 0 35 30 1 0 34 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 25 40 1 0 40 41 2 3 41 22 1 0 21 42 1 0 42 43 2 0 43 44 1 0 44 45 2 0 45 46 1 0 45 47 1 0 47 48 2 0 48 42 1 0 48 49 1 0 49 50 2 0 49 51 2 0 49 52 1 0 M END > CCN(Cc1cccc(c1)S(=O)(=O)O)c2ccc(cc2)C(=C3C=CC(=N(CC)Cc4cccc(c4)S(=O)(=O)O)C=C3)c5ccc(O)cc5S(=O)(=O)O > 2353-45-9 > EPA2 > 0 > FASTGRFCF > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 766.90002 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 F 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Fc1cccc2ncccc12 > 394-69-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 147.14904 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1ccc(Cl)cc1N > 95-79-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 141.59812 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 2.8347 4.1577 0.0000 C 0 0 1.4832 4.8086 0.0000 C 0 0 0.0000 5.0321 0.0000 O 0 0 -1.4833 4.8086 0.0000 C 0 0 -2.8347 4.1577 0.0000 C 0 0 -3.9343 3.1375 0.0000 O 0 0 -4.6843 1.8384 0.0000 C 0 0 -5.0181 0.3760 0.0000 C 0 0 -4.9060 -1.1198 0.0000 O 0 0 -4.3579 -2.5161 0.0000 C 0 0 -3.4227 -3.6888 0.0000 C 0 0 -2.1833 -4.5338 0.0000 O 0 0 -0.7500 -4.9759 0.0000 C 0 0 0.7500 -4.9759 0.0000 C 0 0 2.1834 -4.5338 0.0000 O 0 0 3.4227 -3.6888 0.0000 C 0 0 4.3580 -2.5161 0.0000 C 0 0 4.9060 -1.1197 0.0000 O 0 0 5.0181 0.3761 0.0000 C 0 0 4.6843 1.8384 0.0000 C 0 0 3.9343 3.1375 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 1 1 0 M END > C1COCCOCCOCCOCCOCCOCCO1 > 33089-36-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 308.36792 > CV4 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 9.0969 0.4636 0.0000 C 0 0 10.1371 -0.1344 0.0000 C 0 0 7.8003 -1.4887 0.0000 N 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 -1.2122 -3.8625 0.0000 C 0 0 -0.7464 -5.2884 0.0000 C 0 0 0.7536 -5.2860 0.0000 C 0 0 1.2149 -3.8587 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 1 0 M END > CC(C)(C)NCC(O)COc1ccccc1C2CCCC2 > 38363-41-6 > CCRIS > 1 > ISOPENBUT > HUSSAIN,SS, ABOUL-ENEIN,HY, AL-DAKAN,A AND HANNAN,MA, MUTAGENICITY OFENANTIOMERS OF PENBUTOLOL, DRUG CHEM. TOXICOL. 12(1):77-83, 1989 > 0 > 0 > 0 > 0 > 291.42835 > CV2 $$$$ SciTegic02060916132D 3 3 0 0 0 0 999 V2000 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 1 1 0 M END > C1CS1 > 420-12-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 1 > 1 > 60.11816 > TRAIN $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 2 1 0 M END > O=C1OCC=C1 > 497-23-4 > EPA1 > 0 > CROTONLAC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 84.07336 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 9.7121 -5.5004 0.0000 O 0 0 8.5365 -5.2597 0.0000 C 0 0 8.0623 -3.8366 0.0000 C 0 0 6.5928 -3.5357 0.0000 O 0 0 5.5974 -4.6579 0.0000 C 0 0 6.0717 -6.0810 0.0000 C 0 0 5.2755 -6.9788 0.0000 O 0 0 7.5412 -6.3819 0.0000 C 0 0 7.9206 -7.5203 0.0000 O 0 0 4.1277 -4.3539 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1276 -5.4730 0.0000 N 0 0 1.9527 -5.2286 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 13 1 0 21 16 1 0 10 22 1 0 22 23 2 0 M END > OC1COC(C(O)C1O)N(CCc2c[nH]c3ccccc23)N=O > 111858-66-3 > CCRIS > 1 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 1 > 0 > 1 > 321.32846 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9067 3.0027 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -6.2452 3.1579 0.0000 O 0 0 -5.2025 5.2568 0.0000 N 0 0 -6.2404 5.8591 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 M END > CN(CC(=O)NN)c1ccc2ccccc2c1 > 100850-37-1 > CCRIS > 0 > . > RAMAMURTHY,B, PAI,SB AND RAMAKRISHNAN,T, EVALUATION OF MUTAGENICITY OFTHE ANTITUBERCULAR NAPHTHYLGLYCINE HYDRAZIDES IN SALMONELLA TYPHIMURIUM, J.BIOSCI. 9(1-2):47-52, 1985 > 0 > 0 > 0 > 1 > 229.27769 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 3.3606 -2.8684 0.0000 C 0 0 2.1855 -2.6254 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 O 0 0 -3.6319 2.6865 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 3 1 0 11 6 1 0 8 12 1 0 12 13 2 0 12 14 1 0 M END > COc1nsc2cc(ccc12)N(=O)O > 148193-32-2 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 212.22572 > CV5 $$$$ SciTegic02060916132D 36 38 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 N 0 0 -7.5395 1.3388 0.0000 C 0 0 -6.4969 -0.4591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8982 -0.7550 0.0000 C 0 0 5.1971 -1.5054 0.0000 C 0 0 6.4964 -0.7559 0.0000 C 0 0 6.4970 0.7441 0.0000 C 0 0 7.7955 1.4967 0.0000 O 0 0 7.7939 2.9975 0.0000 P 0 0 8.8321 3.5993 0.0000 O 0 0 6.7539 3.5961 0.0000 O 0 0 7.7921 4.1975 0.0000 O 0 0 5.1982 1.4946 0.0000 C 0 0 3.8989 0.7451 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 7.7928 -6.0048 0.0000 C 0 0 8.8311 -5.4034 0.0000 C 0 0 7.7948 -7.2048 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 8 15 1 0 15 16 2 0 16 5 1 0 4 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 2 0 22 24 1 0 22 25 1 0 20 26 1 0 26 27 2 0 27 17 1 0 3 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 28 1 0 31 34 1 0 34 35 1 0 34 36 1 0 M END > CCC(=C(c1ccc(OCCN(C)C)cc1)c2ccc(OP(=O)(O)O)cc2)c3ccc(cc3)C(C)C > 115767-74-3 > CCRIS > 0 > TAT-59 > OHUCHIDA,A, TANIGUCHI,A, MAEDA,Y, KASHIHARA,A, OHMAE,S AND MIZUMOTO,T,MUTAGENICITY TESTS OF MIPROXIFENE PHOSPHATE (TAT-59), YAKURI TO CHIRYO25(SUPPL.2):S447-S456, 1997 > 0 > 0 > 0 > 0 > 509.5736 > CV4 $$$$ SciTegic02060916132D 29 34 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 O 0 0 -4.9980 -2.8585 0.0000 N 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -6.3018 -5.0431 0.0000 C 0 0 -7.5097 -5.7595 0.0000 C 0 0 -8.7749 -5.0471 0.0000 C 0 0 -8.7772 -3.6182 0.0000 C 0 0 -10.0058 -2.9057 0.0000 C 0 0 -11.2321 -3.6222 0.0000 C 0 0 -12.4790 -2.9098 0.0000 C 0 0 -13.7419 -3.6263 0.0000 C 0 0 -13.7395 -5.0552 0.0000 C 0 0 -12.4743 -5.7676 0.0000 C 0 0 -11.2297 -5.0511 0.0000 C 0 0 -7.5144 -2.9016 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 8 16 2 0 16 4 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 20 1 0 28 23 1 0 21 29 2 0 29 17 1 0 M END > ON(=Nc1ccc2c(Cc3ccccc23)c1)c4ccc5c(Cc6ccccc56)c4 > 15961-88-3 > CCRIS > 0 > . > CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985 > 0 > 1 > 0 > 0 > 376.4498 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 5 7 1 0 M END > CCC(=O)C(=O)C > 600-14-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 100.11581 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 3 0 M END > CCCCC#N > 110-59-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 83.13166 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CC(=O)N(O)c1ccc(Br)cc1 > 67274-48-0 > CCRIS > 0 > . > WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985 > 0 > 0 > 0 > 1 > 230.05862 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 1 0 M END > Cc1cccc(C)c1NO > 3096-63-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 1 > 1 > 137.17903 > TRAIN $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 3 8 9 1 0 8 10 1 0 10 11 1 0 11 4 1 0 11 12 2 0 M END > CC(=O)C1=C(O)C=C(C)OC1=O > 4418-26-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 168.14672 > CV2 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > O1C2C1c3ccc4ccccc4c3c5ccccc25 > NOCAS_M140 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 244.28728 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 11 19 1 0 19 20 2 0 20 8 1 0 M END > CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1 > NOCAS_M458 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 268.39656 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.0024 -3.9168 0.0000 Br 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > BrCc1c2ccccc2cc3c1ccc4ccccc34 > 24961-39-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 321.21051 > CV2 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 2 0 16 3 1 0 16 17 1 0 17 1 1 0 M END > C1Cc2ccc3c(ccc4ccccc34)c2C1 > 482-66-6 > CCRIS > 0 > . > PAPAPARASKEVA-PETRIDES,C, IOANNIDES,C, BOYD,GW, YOUNG,RJ, HARVEY,RGAND COOMBS, MM, THE MUTAGENICITY OF CHEMICALLY SYNTHESIZED METABOLITES OF16,17-DIHYDRO-15H-CYCLOPENTA[A]PHENANTHRENE AND ITS CARCINOG ENIC 11-METHYLHOMOLOG, MUTAGENESIS 8(4):307-310, 1993 > 0 > 1 > 0 > 1 > 218.29306 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -6.5282 -0.7062 0.0000 C 0 0 -5.6777 0.1404 0.0000 C 0 0 -5.9860 1.3001 0.0000 C 0 0 -6.8362 0.4534 0.0000 C 0 0 -4.2300 -0.2500 0.0000 C 0 0 -3.7900 -1.8100 0.0000 C 0 0 -2.2400 -2.2200 0.0000 C 0 0 -1.0800 -1.0700 0.0000 C 0 0 -1.5100 0.4400 0.0000 C 0 0 -3.0900 0.8700 0.0000 C 0 0 0.0000 -2.2500 0.0000 C 0 0 0.4100 -0.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 8 11 1 0 11 12 1 0 12 8 1 0 M END > CC(C)(C)C1CCC2(CC1)CO2 > 2815-45-4 > CCRIS > 0 > . > SINSHEIMER,JE, CHAKRABORTY,PK, MESSERLY,EA AND GADDAMIDI,V,MUTAGENICITY OF OXASPIRO COMPOUNDS WITH SALMONELLA, MUTAT. RES. 224(2):171-5,1989 > 0 > 1 > 0 > 1 > 168.2759 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 N 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 8 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cccc2cc(ccc12)N(=O)O > 105752-67-8 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 1 > 0 > 0 > 189.21054 > CV1 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 -2.4053 5.8002 0.0000 C 0 0 -1.3174 6.3067 0.0000 O 0 0 -0.0880 5.4460 0.0000 C 0 0 -0.2217 3.9519 0.0000 C 0 0 1.0015 3.0929 0.0000 C 0 0 2.3660 3.7203 0.0000 C 0 0 2.4998 5.2144 0.0000 C 0 0 3.8625 5.8431 0.0000 O 0 0 4.8432 5.1515 0.0000 C 0 0 1.2728 6.0772 0.0000 C 0 0 1.4035 7.5723 0.0000 O 0 0 0.4209 8.2612 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 O 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.2419 0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.1968 -0.7054 0.0000 O 0 0 -0.9876 -1.5720 0.0000 C 0 0 -0.9876 -3.0728 0.0000 C 0 0 0.2522 -3.9088 0.0000 C 0 0 0.1469 -5.4051 0.0000 C 0 0 1.3925 -6.2424 0.0000 O 0 0 2.4706 -5.7153 0.0000 C 0 0 -1.2016 -6.0621 0.0000 C 0 0 -1.3100 -7.5590 0.0000 O 0 0 -2.3895 -8.0830 0.0000 C 0 0 -2.4447 -5.2227 0.0000 C 0 0 -3.7953 -5.8773 0.0000 O 0 0 -4.7889 -5.2044 0.0000 C 0 0 -2.3394 -3.7264 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 16 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 2 0 26 27 1 0 27 28 1 0 26 29 1 0 29 30 1 0 30 31 1 0 29 32 2 0 32 21 1 0 M END > COc1cc(cc(OC)c1OC)C2OCC3C2COC3c4cc(OC)c(OC)c(OC)c4 > 13060-14-5 > CCRIS > 0 > . > MARQUES,RCP BATISTUZZO DE MEDEIROS,SR DIAS,CDS BARBOSA-FILHO,JM ANDAGNEZ-LIMA,LF, EVALUATION OF THE MUTAGENIC POTENTIAL OF YANGAMBIN AND OF THEHYDROALCOHOLIC EXTRACT OF OCOTEA DUCKEI BY THE AMES TEST, MUTAT. RES. 536(1-2):117-120, 2003 > 0 > 0 > 0 > 0 > 446.49019 > CV2 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 5.4522 1.3566 0.0000 C 0 0 6.4933 0.7599 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 11.4386 -0.8827 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > CCC(CCC(C)O)COC(=O)c1ccccc1C(=O)O > 40321-99-1 > CCRIS > 0 > . > DIRVEN,HAAM, THEUWS,JLG, JONGENEELEN,FJ AND BOS,RP, NON-MUTAGENICITYOF 4 METABOLITES OF DI(2-ETHYLHEXYL)PHTHALATE (DEHP) AND 3 STRUCTURALLY RELATEDDERIVATIVES OF DI(2-ETHYLHEXYL)ADIPATE (DEHA) IN THE SALMONELLA MUTAGENICITYASSAY, MUTAT. RES. 260(1):121-130, 1991 > 0 > 0 > 0 > 0 > 294.34287 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0000 -2.5190 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 9 1 0 M END > CC1c2ccccc2c3cc(C)c(C)cc13 > 96563-06-3 > CCRIS > 1 > . > LAVOIE,EJ, COLEMAN,DT, GEDDIE,NG AND RICE,JE, STUDIES ON THEMUTAGENICITY AND TUMOR-INITIATING ACTIVITY OF METHYLATED FLUORENES, CHEM.-BIOL.INTERACT. 52(3):301-309, 1985 > 0 > 1 > 0 > 0 > 208.29823 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > Cc1c2ccccc2c(C)c3ccccc13 > 781-43-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 206.28236 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 5 1 0 14 8 1 0 M END > OC(=O)Cc1c[nH]c2ccc(O)cc12 > 54-16-0 > EPA1 > 0 > HIAA5 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 191.18336 > CV5 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 N 0 0 1 2 3 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 3 0 M END > N#CSCSC#N > 6317-18-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 130.19137 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5030 2.7388 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 N 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5030 -2.5190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 2 1 0 16 8 2 0 M END > Cc1nc(N)c(C)c2[nH]c3ccccc3c12 > 62450-06-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 211.26242 > TRAIN $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.5627 3.6028 0.0000 O 0 0 -2.6009 3.0010 0.0000 N 0 0 -3.6410 3.5995 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 2.6098 -3.0009 0.0000 N 0 0 3.6534 -3.5933 0.0000 O 0 0 1.5752 -3.6089 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 4 1 0 17 8 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1cccc2nc3c(cccc3nc12)N(=O)O > 36848-41-6 > CCRIS > 0 > . > WATANABE,T, HANASAKI,Y, HIRAYAMA,T AND FUKUI,S, MUTAGENICITY OF NITRO-AND AMINO-SUBSTITUTED PHENAZINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.225(3):75-82, 1989 > 0 > 1 > 0 > 0 > 274.23219 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 N 0 0 6.0699 -6.0824 0.0000 N 0 0 6.4476 -7.2214 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 3 16 17 2 0 M END > Nc1ncnc2c1ncn2CC(O)CN=N=N > NOCAS_M59 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 236.23388 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 N 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 6 16 1 0 16 17 2 0 17 3 1 0 M END > COc1ccc(C=Cc2ccc(N)cc2)cc1 > 7570-37-8 > CCRIS > 1 > . > YOU,Z, BREZZELL,MD, DAS,SK, HOOBERMAN,BH AND SINSHEIMER,JE,SUBSTITUENT EFFECTS ON THE IN VITRO AND IN VIVO GENOTOXICITY OF 4-AMINOBIPHENYLAND 4-AMINOSTILBENE DERIVATIVES, MUTAT. RES. 320(1-2):45-58, 1 994 > 0 > 0 > 0 > 1 > 225.2857 > CV1 $$$$ SciTegic02060916132D 33 38 0 0 0 0 999 V2000 -2.5676 -7.5740 0.0000 O 0 0 -1.5256 -6.9789 0.0000 C 0 0 -1.5185 -5.4789 0.0000 C 0 0 -2.8131 -4.7196 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -0.2159 -4.7351 0.0000 O 0 0 1.0796 -5.4912 0.0000 C 0 0 1.0725 -6.9912 0.0000 C 0 0 2.1088 -7.5962 0.0000 O 0 0 -0.2301 -7.7350 0.0000 C 0 0 -0.2358 -8.9350 0.0000 O 0 0 2.3814 -4.7443 0.0000 C 0 0 2.3854 -3.5443 0.0000 O 0 0 3.4188 -5.3475 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 5 1 0 22 23 1 0 23 12 1 0 23 24 2 0 24 15 1 0 24 19 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 2 1 0 29 30 1 0 26 31 1 0 31 32 2 0 31 33 1 0 M END > OC1C(Oc2c3ccccc3c4ccc5cccc6ccc2c4c56)OC(C(O)C1O)C(=O)O > 60262-85-3 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > 1 > 0 > 0 > 444.43279 > CV5 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 3.7220 3.9000 0.0000 O 0 0 3.7200 2.7000 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 -1.2300 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -3.7000 -1.6800 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 -4.9972 -2.4363 0.0000 N 0 0 -4.9929 -3.6363 0.0000 O 0 0 -6.0387 -1.8404 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 10 1 0 19 20 1 0 20 8 2 0 20 21 1 0 21 5 1 0 21 22 2 0 22 2 1 0 12 23 1 0 23 24 2 0 23 25 1 0 M END > Oc1ccc2ccc3[nH]c4cc(c5ccccc5c4c3c2c1)N(=O)O > 188970-88-9 > CCRIS > 1 > . > XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997 > 0 > 1 > 0 > 0 > 330.33675 > CV5 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 8 19 1 0 19 20 2 3 20 5 1 0 2 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > O=C(ON=C1C=CC(=NOC(=O)c2ccccc2)C=C1)c3ccccc3 > 120-52-5 > CCRIS > 1 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 346.33616 > CV2 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.8769 -2.1718 0.0000 O 0 0 1.8375 -1.5721 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 -0.7554 -4.5938 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 -2.0621 0.6533 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -2.0621 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 0.5308 2.1642 0.0000 C 0 0 1.8375 2.9400 0.0000 C 0 0 3.1442 2.1642 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 1.8375 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 2 1 0 20 21 2 0 21 9 1 0 21 16 1 0 M END > O=C1c2ccccc2c3c4OCOc4cc5ccnc1c35 > 475-75-2 > EPA1 > 1 > LIRIODENI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 275.25825 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 3 0 M END > BrCC#C > 106-96-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 118.95992 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Cc1ccncc1 > 108-89-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 93.12648 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 M END > CC(N)CCN > 590-88-5 > CCRIS > 0 > . > TAKAHASHI,A AND ONO,H, MUTAGENICITY ASSESSMENT IN 44 EPOXY RESINHARDENERS IN SALMONELLA TYPHIMURIUM TESTER STRAINS, CHEM. EXPRESS 8(9):785-788,1993 > 0 > 0 > 0 > 0 > 88.15148 > CV2 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 M END > CCCC(CCC)C(=O)O > 99-66-1 > VITIC > 0 > DR9508797;VALPROABI;VALPROATC;VALPROAMG;VALSEMINA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 144.21143 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -6.1357 0.4841 0.0000 C 0 0 -5.7998 1.6362 0.0000 C 0 0 -6.6298 2.5028 0.0000 O 0 0 -4.3418 1.9923 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -3.1867 -3.0738 0.0000 N 0 0 -4.3557 -3.3450 0.0000 O 0 0 -2.3677 -3.9508 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 7 21 1 0 21 22 2 0 21 23 1 0 M END > CC(=O)Oc1cc(c2ccc3cccc4ccc1c2c34)N(=O)O > 99217-04-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 307.30012 > CV5 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 O 0 0 7.7999 0.0000 0.0000 P 0 0 7.7999 -1.2000 0.0000 S 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 C 0 0 6.4760 -0.7669 0.0000 O 0 0 6.4770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 M END > CCSCCOP(=S)(OC)OC > 8022-00-2 > EPA1 > 0 > DEMETONME > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 230.28526 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9397 -5.8525 0.0000 C 0 0 3.9005 -5.2525 0.0000 C 0 0 2.8614 -5.8528 0.0000 C 0 0 3.8995 -3.7516 0.0000 C 0 0 2.5997 -3.0012 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6383 -2.0999 0.0000 O 0 0 3.6378 -0.9001 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CC(C)COS(=O)(=O)c1ccccc1 > 24698-43-9 > CCRIS > 1 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 214.28135 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.1887 -7.2113 0.0000 N 0 0 5.1901 -6.0113 0.0000 N 0 0 3.8917 -5.2586 0.0000 N 0 0 3.8934 -3.7577 0.0000 C 0 0 2.5949 -3.0050 0.0000 C 0 0 2.5966 -1.5042 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7582 0.0000 C 0 0 3.9042 0.7419 0.0000 C 0 0 5.2058 1.4875 0.0000 C 0 0 6.5023 0.7331 0.0000 C 0 0 6.4972 -0.7669 0.0000 C 0 0 5.1956 -1.5125 0.0000 C 0 0 1 2 3 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 6 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > N#N=NCCC(c1ccccc1)c2ccccc2 > 173216-44-9 > CCRIS > 1 > . > MATSUMURA,Y, SHIOZAWA,T, MATSUSHITA,H AND TERAO,Y, MUTAGENICITY OFALKYL AZIDES, BIOL. PHARM. BULL. 18(12):1805-1807, 1995 > 0 > 0 > 0 > 0 > 237.2997 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > ON(=O)c1ccc2ccccc2c1 > 581-89-5 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 1 > 0 > 0 > 175.18396 > CV4 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -7.5319 2.8446 0.0000 C 0 0 -6.4917 2.2462 0.0000 N 0 0 -5.1939 2.9983 0.0000 C 0 0 -3.8937 2.2504 0.0000 C 0 0 -3.8912 0.7503 0.0000 N 0 0 -5.1891 -0.0017 0.0000 C 0 0 -6.4893 0.7462 0.0000 C 0 0 -2.5914 0.0000 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -3.6338 -2.0910 0.0000 F 0 0 -1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 1.2957 -3.4629 0.0000 O 0 0 2.5914 -1.4965 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 1.2957 0.7482 0.0000 N 0 0 1.2957 2.2447 0.0000 N 0 0 2.3381 2.8392 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 O 0 0 -1.2957 0.7482 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 3.8980 -2.2352 0.0000 C 0 0 4.9322 -1.6265 0.0000 O 0 0 3.9084 -3.4352 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 22 8 1 0 22 23 2 0 23 12 1 0 23 17 1 0 15 24 1 0 24 25 2 0 24 26 1 0 M END > CN1CCN(CC1)c2c(F)cc3C(=O)C(=CN4N(C)COc2c34)C(=O)O > 115550-35-1 > EPA1 > 1 > MARBOFLOX > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 362.35556 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 S 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 M END > CCNC(=S)NCC > 105-55-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 132.22717 > TRAIN $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 M END > CCCCC(CC)CO > NOCAS_M382 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 130.22791 $$$$ SciTegic02060916132D 54 60 0 0 0 0 999 V2000 -0.3275 6.6415 0.0000 O 0 0 -0.7347 5.5127 0.0000 C 0 0 0.2328 4.3664 0.0000 C 0 0 -0.2762 2.9554 0.0000 C 0 0 -1.7527 2.6907 0.0000 C 0 0 -1.7515 1.1898 0.0000 O 0 0 -3.0502 0.4376 0.0000 P 0 0 -4.0268 -0.6739 0.0000 N 0 0 -3.5116 -2.0826 0.0000 P 0 0 -2.0340 -2.3407 0.0000 N 0 0 -1.0716 -1.1901 0.0000 P 0 0 -1.5869 0.2186 0.0000 N 0 0 -1.1057 -2.6702 0.0000 O 0 0 0.1565 -3.4822 0.0000 C 0 0 0.1127 -4.9804 0.0000 C 0 0 1.3894 -5.7678 0.0000 C 0 0 2.7097 -5.0558 0.0000 C 0 0 3.7311 -5.6858 0.0000 O 0 0 2.7533 -3.5565 0.0000 C 0 0 1.4766 -2.7690 0.0000 C 0 0 -0.1497 -0.0313 0.0000 O 0 0 1.3289 -0.2885 0.0000 C 0 0 2.2742 0.8778 0.0000 C 0 0 3.7557 0.6430 0.0000 C 0 0 4.2931 -0.7575 0.0000 C 0 0 5.4783 -0.9453 0.0000 O 0 0 3.3489 -1.9231 0.0000 C 0 0 1.8674 -1.6882 0.0000 C 0 0 -4.7763 -1.3130 0.0000 O 0 0 -6.1106 -2.0001 0.0000 C 0 0 -7.3862 -1.2131 0.0000 C 0 0 -8.7065 -1.9251 0.0000 C 0 0 -8.7500 -3.4245 0.0000 C 0 0 -9.8063 -3.9940 0.0000 O 0 0 -7.4733 -4.2119 0.0000 C 0 0 -6.1531 -3.4999 0.0000 C 0 0 -2.9690 -3.4604 0.0000 O 0 0 -3.9310 -4.6123 0.0000 C 0 0 -3.3936 -6.0141 0.0000 C 0 0 -4.3377 -7.1797 0.0000 C 0 0 -5.8192 -6.9449 0.0000 C 0 0 -6.5745 -7.8773 0.0000 O 0 0 -6.3566 -5.5444 0.0000 C 0 0 -5.4124 -4.3788 0.0000 C 0 0 -4.5290 0.6957 0.0000 O 0 0 -5.0457 2.1048 0.0000 C 0 0 -6.5230 2.3648 0.0000 C 0 0 -7.0366 3.7742 0.0000 C 0 0 -6.0728 4.9236 0.0000 C 0 0 -6.4836 6.0511 0.0000 O 0 0 -4.5955 4.6636 0.0000 C 0 0 -4.0819 3.2543 0.0000 C 0 0 -2.7201 3.8370 0.0000 C 0 0 -2.2111 5.2480 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 11 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 22 1 0 9 29 1 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 33 34 1 0 33 35 1 0 35 36 2 0 36 30 1 0 9 37 1 0 37 38 1 0 38 39 2 0 39 40 1 0 40 41 2 0 41 42 1 0 41 43 1 0 43 44 2 0 44 38 1 0 7 45 1 0 45 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 49 51 1 0 51 52 2 0 52 46 1 0 5 53 1 0 53 54 2 0 54 2 1 0 M END > Oc1ccc(OP2(NP(NP(N2)(Oc3ccc(O)cc3)Oc4ccc(O)cc4)(Oc5ccc(O)cc5)Oc6ccc(O)cc6)Oc7ccc(O)cc7)cc1 > 23788-22-9 > CCRIS > 0 > . > ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992 > 0 > 0 > 0 > 0 > 795.60522 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -4.6150 8.1324 0.0000 Cl 0 0 -3.5785 7.5278 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 N 0 0 -2.2935 3.7700 0.0000 C 0 0 -3.3352 3.1743 0.0000 O 0 0 -0.9971 3.0138 0.0000 S 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 8 1 0 16 12 2 0 M END > ClCCNC(=O)Sc1ncnc2[nH]cnc12 > 104789-46-0 > EPA1 > 1 > CLOTURIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 257.70001 > CV3 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 M END > CCCCCCCCCCCCC=C > 1120-36-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 196.37212 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -9.0998 0.7454 0.0000 C 0 0 -10.3985 1.4976 0.0000 C 0 0 -11.4368 2.0991 0.0000 N 0 0 -9.1023 -0.7554 0.0000 C 0 0 -9.1044 -1.9554 0.0000 N 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 C 0 0 -5.2004 2.9933 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 3 0 13 16 1 0 16 17 3 0 12 18 1 0 18 19 2 3 19 20 1 0 19 21 1 0 21 10 1 0 7 22 1 0 22 23 2 0 23 4 1 0 M END > CN(C)c1ccc(C=CC2=CC(=C(C#N)C#N)C=C(C)O2)cc1 > 51325-91-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 303.35778 > CV3 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 4.8208 1.3475 0.0000 N 0 0 6.3215 1.3677 0.0000 N 0 0 7.0552 2.6770 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 9.2911 4.0047 0.0000 C 0 0 10.7910 4.0219 0.0000 C 0 0 11.5558 2.7315 0.0000 C 0 0 10.8207 1.4240 0.0000 C 0 0 9.3208 1.4068 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 3 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > Nc1c([nH]c2ccccc12)C(=O)NN=Cc3ccccc3 > 135086-99-6 > CCRIS > 0 > . > LOPEZ-DE-CERAIN,A, GARCIA,E AND GULLON,A, INFLUENCE OF THE TRIAZINERING ON THE MUTAGENICITY OF TRIAZINOINDOLES AND SOME CONGENERS, MUTAGENESIS7(1):37-39, 1992 > 0 > 0 > 0 > 1 > 278.30856 > CV3 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -2.5824 4.9544 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.0807 -2.1527 0.0000 C 0 0 -4.5505 -2.4520 0.0000 C 0 0 -5.0263 -3.8745 0.0000 C 0 0 -4.0322 -4.9978 0.0000 C 0 0 -2.5623 -4.6985 0.0000 C 0 0 -2.0866 -3.2760 0.0000 C 0 0 -3.8783 0.0176 0.0000 C 0 0 -5.1923 -0.7059 0.0000 C 0 0 -6.4758 0.0702 0.0000 C 0 0 -6.4454 1.5699 0.0000 C 0 0 -5.1315 2.2935 0.0000 C 0 0 -3.8479 1.5173 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 6 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 6 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CCOC1=CC(N(O)c2ccccc12)(c3ccccc3)c4ccccc4 > 61845-52-1 > CCRIS > 0 > . > DAMIANI,E GRECI,L AND HRELIA,P, CYTO- AND GENOTOXIC EFFECTS OF NOVELAROMATIC NITROXIDE RADICALS IN VITRO, FREE RADICAL BIOL. MED. 28(3):330-336,2000 > 0 > 0 > 0 > 1 > 343.41834 > CV3 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -3.5849 8.1344 0.0000 C 0 0 -2.5508 7.5255 0.0000 N 0 0 -1.5067 8.1169 0.0000 C 0 0 -2.5627 6.0247 0.0000 C 0 0 -1.2694 5.2632 0.0000 C 0 0 -1.2813 3.7624 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6098 3.0009 0.0000 N 0 0 3.6534 3.5933 0.0000 O 0 0 1.5752 3.6089 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 16 1 0 21 23 1 0 23 24 2 0 23 25 1 0 M END > CN(C)CCCNc1c2ccccc2nc3c(C)ccc(c13)N(=O)O > 24400-01-9 > CCRIS > 1 > . > FERGUSON,LR, DENNY,WA AND O'ROURKE,SM, MUTAGENIC ACTIVITY OFNITRACRINE DERIVATIVES IN SALMONELLA TYPHIMURIUM: RELATIONSHIP TO DRUGPHYSICOCHEMICAL PARAMETERS, AND TO BACTERIAL UVRB AND RECA GENES AND P LASMIDPKM101, MUTAT. RES. 223(1):13-22, 1989 > 0 > 1 > 0 > 0 > 340.41946 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -1.4959 -3.4415 0.0000 O 0 0 -2.5225 -2.8202 0.0000 N 0 0 -3.5737 -3.3991 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 4 1 0 16 8 2 0 M END > ON(=O)c1cccc2c3ccccc3[nH]c12 > 31438-22-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 214.21999 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 0.2561 -5.8559 0.0000 C 0 0 1.2951 -5.2556 0.0000 C 0 0 1.2956 -3.7547 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8933 -3.7570 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 O 0 0 2.8509 -5.8560 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CCON(OC(=O)C)C(=O)c1ccccc1 > 124617-83-0 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 223.22522 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Nc1cccc2nc3ccccc3cc12 > 578-06-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 194.2319 > CV5 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 0.0882 -4.4161 0.0000 O 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 O 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 11 1 0 20 21 2 0 21 4 1 0 21 8 1 0 M END > O=C1Oc2cccc3ccc4c5ccccc5cc1c4c23 > 71432-00-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 270.2815 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -1.3070 -9.4503 0.0000 Br 0 0 -0.0080 -7.5003 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > Oc1c(Br)cc(Br)cc1C(=O)Nc2ccc(Br)cc2 > 87-10-5 > VITIC > 0 > TRIBROMSA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 449.92012 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > O=Cc1ccccc1 > 100-52-7 > VITIC > 0 > BENZALDEH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 106.12194 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 M END > CCCCCCCCCCCC=C > 2437-56-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 182.34554 > CV2 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 7.8030 -1.5008 0.0000 C 0 0 9.1038 -2.2494 0.0000 C 0 0 10.1420 -1.6476 0.0000 C 0 0 9.1063 -3.4494 0.0000 O 0 0 3.9031 2.2508 0.0000 C 0 0 5.2039 2.9994 0.0000 C 0 0 6.2421 2.3976 0.0000 C 0 0 5.2063 4.1994 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 8 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 5 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 M END > CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O > 102-60-3 > CCRIS > 0 > EDETOL > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 292.41488 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 C 0 0 -6.2352 0.9050 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 N 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 5.1950 1.5032 0.0000 C 0 0 5.1933 2.7032 0.0000 O 0 0 6.2352 0.9050 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 7 1 0 18 19 2 0 19 4 1 0 13 20 1 0 20 21 2 0 20 22 1 0 M END > CC(C)c1ccc2Oc3nc(N)c(cc3C(=O)c2c1)C(=O)O > 68302-57-8 > EPA1 > 0 > AMOXANOX > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 298.29335 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8916 -4.9570 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CC(=O)OCc1ccccc1 > 140-11-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 150.1745 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 16 21 1 0 21 22 2 0 22 13 1 0 M END > OCCNc1ccc(cc1)N=Nc2ccc(NCCO)cc2 > 120404-26-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 300.35559 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 C 0 0 -10.1370 3.1480 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 17 19 1 0 M END > COc1ccc(cc1)N=Nc2ccc(cc2)N(C)C > 3009-50-5 > CCRIS > 1 > . > BARNI,E BAROLO,C QUAGLIOTTO,P VALLDEPARAS,J AND VISCARDI,G, NOVELAZOBENZENE DERIVATIVES CONTAINING A GLUCOPYRANOSIDE MOIETY. PART I: SYNTHESIS,CHARCTERISATION AND MUTAGENIC PROPERTIES, DYES PIGM. 46(1 ):29-36,2000 > 0 > 1 > 0 > 1 > 255.31497 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3064 -4.9494 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 M END > COC(=O)c1ccccc1C(=O)OC > 131-11-3 > VITIC > 0 > DIMEPHTHA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 194.184 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 Br 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 M END > BrCc1cccc(CBr)c1 > 626-15-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 263.95712 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 Se 0 0 2.5973 -1.5031 0.0000 Se 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 1 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > [Se]([Se]c1ccccc1)c2ccccc2 > 1666-13-3 > CCRIS > 1 > . > ROSA,RM SULZBACHER,K PICADA,JN ROESLER,R SAFFI,J BRENDEL,M ANDHENRIQUES,JAP GENOTOXICITY OF DIPHENYL DISELENIDE IN BACTERIA AND YEAST, MUTAT.RES. 563(2): 107-115, 2004 > 0 > -1 > 0 > 0 > 312.1278 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Oc1c(Cl)cccc1Cl > 87-65-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 163.00136 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 3.8574 -1.6113 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > Cc1cc2cc3ccccc3cc2c4ccccc14 > 2319-96-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -2.6408 0.8580 0.0000 N 0 0 -3.7580 -0.1251 0.0000 C 0 0 -5.0368 0.6589 0.0000 C 0 0 -4.6863 2.1174 0.0000 N 0 0 -5.6614 3.2549 0.0000 C 0 0 -5.2625 4.3866 0.0000 O 0 0 -7.1368 2.9796 0.0000 C 0 0 -7.9178 3.8906 0.0000 Cl 0 0 -7.5356 1.8478 0.0000 Cl 0 0 -3.1909 2.2347 0.0000 C 0 0 -2.5573 3.2538 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 15 17 1 0 12 18 1 0 18 9 1 0 18 19 2 0 M END > ON(=O)c1cnc(s1)N2CCN(C(=O)C(Cl)Cl)C2=O > 92569-05-6 > CCRIS > 1 > BA-40922 > HOF,H, MUTAGENIC ACTIVITIES OF NITROTHIAZOLE DERIVATIVES, ZENTRALBL.BAKTERIOL., MIKROBIOL. HYG., ABT. 1, ORIG. B 181(1-2):64-70, 1985 > 0 > 1 > 0 > 0 > 327.14451 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 3 0 M END > OCC(O)CN=N#N > 73018-98-1 > CCRIS > 1 > . > JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIM ILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991 > 0 > 0 > 0 > 0 > 117.10657 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 3 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1c(cc(N)cc1N(=O)O)N(=O)O > 19406-51-0 > CCRIS > 1 > . > GEORGE,SE HUGGINS-CLARK,G AND BROOKS,LR, USE OF A SALMONELLAMICROSUSPENSION BIOASSAY TO DETECT THE MUTAGENICITY OF MUNITIONS COMPOUNDS ATLOW CONCENTRATIONS, MUTAT. RES. 490(1):45-56, 2001 > 0 > 1 > 0 > 0 > 201.17994 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.8374 0.8178 0.0000 C 0 0 5.0302 -0.0701 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 13 1 0 M END > CCc1ccc2c3ccccc3c4cccc1c24 > 20496-16-6 > CCRIS > 0 > . > OTERO-LOBATO,MJ JENNESKENS,LW SEINEN,W, CYCLOPENTA[CD]FLUORANTHENEAND ITS PRECURSORS IN COMBUSTION EXHAUSTS: A SURVEY OF THEIR BACTERIALMUTAGENIC ACTIVITY, ENVIRON. MOL. MUTAGEN. 44(4):304-312, 200 4 > 0 > 1 > 0 > 0 > 230.30375 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -1.7692 3.7308 0.0000 F 0 0 -1.7609 2.5308 0.0000 C 0 0 -2.7962 1.9240 0.0000 F 0 0 -2.8042 3.1238 0.0000 F 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 7 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > FC(F)(F)c1cc2C(=O)CCc2c3ccc4ccccc4c13 > 144730-01-8 > CCRIS > 1 > . > BOYD,GW, ZEPIK,HH, KING,LM, IOANNIDES,C AND COOMBS,M, THE IN VITROMETABOLIC ACTIVATION > 0 > 1 > 0 > 1 > 300.27454 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 2 1 0 11 6 1 0 M END > O=C1NC(=O)C2CC=CCC12 > NOCAS_M543 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 151.16256 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CN1CCCC1c2cccnc2 > 54-11-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 162.23155 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 O 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 5 1 0 17 18 2 0 18 2 1 0 M END > Oc1ccc2Oc3cc(O)cc(O)c3C(=O)c2c1 > 529-49-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 244.19961 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > NC(=S)c1c(Cl)cccc1Cl > 1918-13-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 206.0923 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.3877 -3.5218 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 4.4530 -2.0330 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 6 2 0 14 9 1 0 M END > CN(C(=O)C)c1snc2ccccc12 > 67019-30-1 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 206.2642 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 3 2 0 11 6 1 0 1 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > C(=Nc1snc2ccccc12)c3ccccc3 > 60877-86-3 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 238.3076 > CV3 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.0306 6.4828 0.0000 C 0 0 -1.5306 6.4739 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 3 1 0 11 7 2 0 1 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 M END > C(Oc1cccc2cnsc12)C3CO3 > 148193-29-7 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 1 > 207.24896 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 M END > OCNC(=O)NCO > 140-95-4 > VITIC > 1 > OXYMETAMI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 120.10721 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -2.6061 2.9986 0.0000 N 0 0 -3.6472 3.5953 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 O 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 O 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 8 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 11 1 0 18 19 1 0 M END > Cc1ccc(cc1)N(N=O)C2OCC(O)C(O)C2O > 111955-19-2 > CCRIS > 1 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 1 > 0 > 1 > 268.26584 > CV2 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 3.6331 -3.6060 0.0000 O 0 0 1.5548 -3.6021 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 4 15 1 0 15 16 2 0 15 17 1 0 2 18 1 0 18 19 2 0 18 20 1 0 M END > CN(c1c(cc(cc1N(=O)O)N(=O)O)N(=O)O)N(=O)O > 479-45-8 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 295.20682 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > CCNCC > 109-89-7 > VITIC > 0 > DIETAMINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 73.13684 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 -3.0804 -0.5737 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 M END > O=CC1CO1 > NOCAS_M62 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 72.06265 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3064 4.9494 0.0000 O 0 0 -2.3421 3.1476 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3064 -4.9494 0.0000 O 0 0 -2.3421 -3.1476 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 5 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > COc1cc(NC(=O)C)ccc1NC(=O)C > 51837-64-0 > CCRIS > 0 > . > KOOVI,DG, MAMANE,R, CALLAIS,F, FESTY,B AND LICH,NP, STUDY ON THEGENOTOXICITY OF 2-AMINO-5-NITROANISOLE (ANA) AND ITS METABOLITES, ANN. FALSIF.EXPERT. CHIM. TOXICOL. 80(854):25-39, 1987 > 0 > 0 > 0 > 1 > 222.24046 > CV1 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.6212 1.4476 0.0000 C 0 0 -5.8711 2.7466 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.7967 1.4998 0.0000 O 0 0 7.7955 3.0006 0.0000 C 0 0 9.0942 3.7529 0.0000 C 0 0 9.7659 5.0058 0.0000 C 0 0 10.5150 3.7062 0.0000 O 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 7 13 1 0 13 14 2 0 14 4 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 21 1 0 18 24 1 0 24 25 2 0 25 15 1 0 M END > CC(C)(c1ccc(OCC2CO2)cc1)c3ccc(OCC4CO4)cc3 > NOCAS_M194 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 340.41285 > TRAIN $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -6.8980 -2.9766 0.0000 O 0 0 -5.7147 -3.1760 0.0000 N 0 0 -5.2961 -4.3007 0.0000 O 0 0 -4.7600 -2.0200 0.0000 C 0 0 -5.3500 -0.4500 0.0000 C 0 0 -4.2800 0.8100 0.0000 C 0 0 -2.6100 0.5500 0.0000 C 0 0 -2.0200 -1.0200 0.0000 C 0 0 -3.1100 -2.3100 0.0000 C 0 0 -0.3600 -0.8700 0.0000 C 0 0 0.7400 -1.8100 0.0000 C 0 0 2.1200 -1.3000 0.0000 C 0 0 3.2500 -2.2500 0.0000 C 0 0 4.6300 -1.7400 0.0000 C 0 0 4.8800 -0.2800 0.0000 C 0 0 3.7600 0.6200 0.0000 C 0 0 2.3700 0.1300 0.0000 C 0 0 1.2500 1.0500 0.0000 C 0 0 1.4900 2.5000 0.0000 C 0 0 0.3600 3.4500 0.0000 C 0 0 -0.9900 2.9400 0.0000 C 0 0 -1.2400 1.4800 0.0000 C 0 0 -0.1300 0.5600 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 7 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > ON(=O)c1ccc2c(c1)c3cc4ccccc4c5cccc2c35 > 107673-64-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 299.32272 > CV1 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 4.3122 -4.1184 0.0000 C 0 0 3.2722 -3.5199 0.0000 N 0 0 2.2340 -4.1217 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 1.9743 1.4243 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 5.8752 0.9603 0.0000 C 0 0 6.9081 0.3494 0.0000 O 0 0 5.8883 2.1603 0.0000 N 0 0 4.5671 -1.2660 0.0000 C 0 0 5.6070 -1.8648 0.0000 O 0 0 3.2691 2.1935 0.0000 O 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -3.2050 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -0.8540 -2.5946 0.0000 C 0 0 -2.9599 -2.5948 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 5 1 0 12 13 1 0 12 14 1 0 14 15 2 3 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 4 1 0 19 20 2 0 14 21 1 0 9 22 1 0 22 23 2 0 22 24 1 0 24 25 2 0 25 26 1 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 24 1 0 30 31 1 0 31 8 1 0 31 32 1 0 31 33 1 0 M END > CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4C3(C)O > NOCAS_M321 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 460.43395 > CV3 $$$$ SciTegic02060916132D 7 8 0 0 0 0 999 V2000 -0.7641 -1.6329 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -2.0674 0.3066 0.0000 C 0 0 -3.4875 0.2438 0.0000 C 0 0 -2.7532 1.5517 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > CC1(CO1)C2CO2 > 6341-85-1 > CCRIS > 1 > . > GERVASI,PG, CITTI,L, DEL MONTE,M, LONGO,V AND BENETTI,D, MUTAGENICITYAND CHEMICAL REACTIVITY OF EPOXIDIC INTERMEDIATES OF THE ISOPRENE METABOLISM ANDOTHER STRUCTURALLY RELATED COMPOUNDS, MUTAT. RES. 1 56(1-2):77-82,1985 > 0 > 1 > 0 > 1 > 100.11582 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Cc1ccc(CCl)cc1 > 104-82-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 140.61006 > CV2 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 0.0534 7.2069 0.0000 C 0 0 0.0404 6.0070 0.0000 O 0 0 1.3315 5.2417 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 3.9294 5.2172 0.0000 C 0 0 4.9742 5.8074 0.0000 O 0 0 3.9153 3.7173 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 3 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 12 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 11 1 0 24 19 1 0 M END > COC1=CC(=O)C=CC1=Nc2c3ccccc3nc4ccccc24 > 90625-53-9 > CCRIS > 0 > . > IWAMOTO,Y, FERGUSON,LR, PEARSON,A AND BAGULEY,B, PHOTOENHANCEMENT OFTHE MUTAGENICITY OF 9-ANILINOACRIDINE DERIVATIVES RELATED TO THE ANTITUMOR AGENTAMSACRINE, MUTAT. RES. 268(1):35-41, 1992 > 0 > 1 > 0 > 1 > 314.33736 > CV2 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 0.4838 4.4326 0.0000 C 0 0 1.0600 3.3800 0.0000 C 0 0 -0.8000 3.4000 0.0000 C 0 0 -2.0600 1.9600 0.0000 C 0 0 -2.7800 3.1000 0.0000 O 0 0 -3.6100 1.9600 0.0000 C 0 0 -4.6561 1.3721 0.0000 C 0 0 -1.5500 0.6900 0.0000 C 0 0 -0.3500 0.6900 0.0000 O 0 0 -2.4800 -0.7000 0.0000 O 0 0 -1.5000 -1.6500 0.0000 C 0 0 -2.4800 -3.0400 0.0000 C 0 0 -1.5200 -4.1800 0.0000 C 0 0 0.0000 -3.7200 0.0000 N 0 0 0.0000 -4.9200 0.0000 C 0 0 1.5000 -4.3000 0.0000 C 0 0 2.4500 -2.8600 0.0000 C 0 0 1.5600 -1.7600 0.0000 C 0 0 1.5500 -0.5100 0.0000 C 0 0 3.0500 0.2100 0.0000 O 0 0 2.0600 1.1100 0.0000 C 0 0 0.8600 1.1100 0.0000 O 0 0 2.0600 2.4500 0.0000 C 0 0 2.8549 1.5510 0.0000 C 0 0 2.5896 3.5268 0.0000 O 0 0 0.0000 -2.2500 0.0000 C 0 0 0.0000 -1.0500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 2 1 0 23 24 1 0 23 25 1 0 18 26 1 0 26 11 1 0 26 27 2 0 M END > CC1CC2(OC2C)C(=O)OC3CCN(C)CC=C(COC(=O)C1(C)O)C3=O > 60102-37-6 > CCRIS > 1 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 0 > 0 > 1 > 381.42017 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 6.4994 0.4484 0.0000 C 0 0 6.4990 -0.7516 0.0000 C 0 0 5.4601 -0.1511 0.0000 C 0 0 5.1988 -1.5012 0.0000 O 0 0 3.8990 -0.7508 0.0000 O 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 7.7988 -1.5020 0.0000 C 0 0 7.7988 -3.0021 0.0000 C 0 0 9.0978 -3.7520 0.0000 C 0 0 10.3968 -3.0020 0.0000 C 0 0 10.3968 -1.5020 0.0000 C 0 0 9.0978 -0.7520 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 2 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CC(C)(OOC(C)(C)c1ccccc1)c2ccccc2 > 80-43-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 270.36608 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > OCC(Br)CBr > NOCAS_M20 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 217.88714 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(c(O)c1)N(=O)O > 16292-86-7 > CCRIS > 1 > . > SHAHIN,MM, MUTAGENICITY EVALUATION OF NITROANILINES ANDNITROAMINOPHENOLS IN SALMONELLA TYPHIMURIUM, INT. J. COSMET. SCI. 7(6):277-289,1985 > 0 > 0 > 0 > 0 > 156.13932 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -1.0335 -4.9508 0.0000 Cl 0 0 -1.1637 -3.7578 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 10 1 0 M END > ClCc1ccc2cccc3c4ccccc4c1c23 > 103395-25-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 250.72224 > CV5 $$$$ SciTegic02060916132D 51 56 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -5.2109 0.7445 0.0000 N 0 0 -6.5121 1.4924 0.0000 C 0 0 -7.8113 0.7426 0.0000 C 0 0 -9.1103 1.4927 0.0000 C 0 0 -9.1101 2.9927 0.0000 C 0 0 -7.8110 3.7426 0.0000 C 0 0 -6.5121 2.9924 0.0000 C 0 0 -10.4097 3.7432 0.0000 C 0 0 -11.7101 2.9955 0.0000 C 0 0 -13.0079 3.7477 0.0000 C 0 0 -13.0054 5.2477 0.0000 C 0 0 -11.7051 5.9955 0.0000 C 0 0 -10.4073 5.2433 0.0000 C 0 0 -14.3023 6.0030 0.0000 N 0 0 -14.2976 7.5038 0.0000 N 0 0 -15.5946 8.2591 0.0000 C 0 0 -15.5921 9.7591 0.0000 C 0 0 -16.8898 10.5113 0.0000 C 0 0 -18.1901 9.7636 0.0000 C 0 0 -19.2283 10.3653 0.0000 O 0 0 -18.1927 8.2636 0.0000 C 0 0 -16.8950 7.5113 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 N 0 0 5.1872 3.7556 0.0000 C 0 0 5.1872 5.2557 0.0000 C 0 0 6.4863 6.0057 0.0000 C 0 0 7.7853 5.2557 0.0000 C 0 0 7.7853 3.7557 0.0000 C 0 0 6.4863 3.0057 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -3.9106 -1.4992 0.0000 S 0 0 -4.9503 -0.9000 0.0000 O 0 0 -3.9101 -2.6992 0.0000 O 0 0 -4.9495 -2.0999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 3 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 3 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 3 34 35 1 0 35 36 2 0 36 37 1 0 37 38 2 0 38 39 1 0 39 40 2 0 40 35 1 0 32 41 1 0 41 42 1 0 41 43 2 0 43 2 1 0 43 29 1 0 31 44 1 0 44 45 2 0 44 46 2 0 44 47 1 0 27 48 1 0 48 49 2 0 48 50 2 0 48 51 1 0 M END > Nc1c(N=Nc2ccc(cc2)c3ccc(cc3)N=Nc4ccc(O)cc4)c(cc5cc(c(N=Nc6ccccc6)c(O)c15)S(=O)(=O)O)S(=O)(=O)O > 3626-28-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 723.7344 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Nc1ccc2nc3ccccc3nc2c1 > 2876-23-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 195.21996 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > OC(C(=O)c1ccccc1)c2ccccc2 > 119-53-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 212.24388 > CV4 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 M END > OCCOC(=O)C=C > 818-61-1 > EPA1 > 0 > HOETACRYL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 116.11522 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CC(=O)CCC(=O)C > 110-13-4 > EPA1 > 0 > ACETONYLA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 114.1424 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2995 -2.9981 0.0000 N 0 0 2.3396 -3.5967 0.0000 O 0 0 0.2613 -3.5999 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 7 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cccc2c(cccc12)N(=O)O > 91137-27-8 > CCRIS > 1 > . > GUPTA,P, HARGER,WP AND AREY,J, THE CONTRIBUTION OF NITRO- ANDMETHYLNITRONAPHTHALENES TO THE VAPOR-PHASE MUTAGENICITY OF AMBIENT AIR SAMPLES,ATMOS. ENVIRON. 30(18):3157-3166, 1996 > 0 > 1 > 0 > 0 > 189.21054 > CV3 $$$$ SciTegic02060916132D 67 74 0 0 0 0 999 V2000 -3.7836 3.4882 0.0000 C 0 0 -2.7473 2.8830 0.0000 C 0 0 -2.7473 1.3906 0.0000 C 0 0 -1.4245 0.6784 0.0000 C 0 0 0.0000 1.3906 0.0000 C 0 0 1.1532 0.6444 0.0000 C 0 0 2.4760 1.3906 0.0000 C 0 0 2.4760 2.8830 0.0000 C 0 0 3.5033 2.2628 0.0000 C 0 0 1.1532 3.5953 0.0000 C 0 0 1.1532 5.1216 0.0000 C 0 0 2.5099 5.8338 0.0000 C 0 0 3.7988 5.0877 0.0000 C 0 0 5.1216 5.7999 0.0000 C 0 0 4.0984 6.4269 0.0000 C 0 0 5.1555 7.2923 0.0000 C 0 0 6.4783 8.0046 0.0000 C 0 0 6.5085 9.2042 0.0000 O 0 0 7.7672 7.2245 0.0000 C 0 0 8.8125 7.8137 0.0000 O 0 0 7.7672 5.7321 0.0000 C 0 0 7.7157 4.5332 0.0000 C 0 0 9.0483 6.4766 0.0000 C 0 0 10.1029 5.9041 0.0000 O 0 0 6.4104 5.0198 0.0000 C 0 0 6.3765 3.5274 0.0000 C 0 0 5.0537 2.8152 0.0000 C 0 0 3.7649 3.5614 0.0000 C 0 0 3.7407 2.3616 0.0000 C 0 0 0.0000 2.8830 0.0000 C 0 0 -1.4245 3.6292 0.0000 C 0 0 -1.4432 4.8290 0.0000 C 0 0 -0.0581 -0.1088 0.0000 C 0 0 0.9584 -0.7465 0.0000 O 0 0 -1.3843 -0.8115 0.0000 O 0 0 -1.4398 -2.3113 0.0000 C 0 0 -0.1677 -3.1064 0.0000 O 0 0 -0.2201 -4.6054 0.0000 C 0 0 1.0542 -5.3982 0.0000 C 0 0 2.3784 -4.6918 0.0000 O 0 0 3.6528 -5.4845 0.0000 C 0 0 3.6005 -6.9837 0.0000 O 0 0 4.8725 -7.7786 0.0000 C 0 0 4.8170 -9.2784 0.0000 C 0 0 3.7567 -9.8402 0.0000 O 0 0 6.1970 -7.0744 0.0000 C 0 0 7.4714 -7.8671 0.0000 O 0 0 8.7955 -7.1607 0.0000 C 0 0 8.8428 -5.6614 0.0000 O 0 0 10.1648 -4.9526 0.0000 C 0 0 10.2025 -3.7532 0.0000 C 0 0 11.4396 -5.7431 0.0000 C 0 0 12.4972 -5.1761 0.0000 O 0 0 11.3924 -7.2424 0.0000 C 0 0 12.4122 -7.8748 0.0000 O 0 0 10.0704 -7.9511 0.0000 C 0 0 10.0327 -9.1505 0.0000 O 0 0 6.2493 -5.5753 0.0000 C 0 0 7.3089 -5.0120 0.0000 O 0 0 4.9773 -4.7804 0.0000 C 0 0 5.0192 -3.5812 0.0000 O 0 0 -1.5446 -5.3096 0.0000 C 0 0 -1.5865 -6.5089 0.0000 O 0 0 -2.8166 -4.5146 0.0000 C 0 0 -3.8762 -5.0780 0.0000 O 0 0 -2.7642 -3.0156 0.0000 C 0 0 -3.7819 -2.3796 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 21 25 1 0 25 14 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 8 1 0 28 13 1 0 28 29 1 0 10 30 1 0 30 5 1 0 30 31 1 0 31 2 1 0 31 32 1 0 5 33 1 0 33 34 2 0 33 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 1 0 43 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 50 52 1 0 52 53 1 0 52 54 1 0 54 55 1 0 54 56 1 0 56 48 1 0 56 57 1 0 46 58 1 0 58 59 1 0 58 60 1 0 60 41 1 0 60 61 1 0 38 62 1 0 62 63 1 0 62 64 1 0 64 65 1 0 64 66 1 0 66 36 1 0 66 67 1 0 M END > CC1CCC2(CCC3(C)C(=CCC4C5(C)CC(O)C(O)C(C)(CO)C5CCC34C)C2C1C)C(=O)OC6OC(COC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7O)C(O)C(O)C6O > 16830-15-2 > CCRIS > 0 > . > KWON,J LEE,M CHA,K KIM,JC AND HAN,J, GENOTOXICITY STUDY OF AS6, ATRITERPENOID DERIVATIVES, J. APPL. PHARMACOL. 11(3):190-195, 2003 > 0 > 0 > 0 > 0 > 959.12152 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 1.2952 -4.9547 0.0000 O 0 0 1.2956 -3.7547 0.0000 N 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > O=NN(Cc1ccccc1)Cc2ccccc2 > 5336-53-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 226.27376 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 S 0 0 -6.2387 0.8917 0.0000 O 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.2405 2.0915 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 6 13 1 0 13 14 2 0 14 3 1 0 14 15 1 0 M END > COc1ccc(NOS(=O)(=O)O)cc1N > 39156-41-7 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 234.2297 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 7.1107 -2.5417 0.0000 C 0 0 6.3505 -1.2485 0.0000 C 0 0 4.8506 -1.2602 0.0000 N 0 0 4.1108 -2.5652 0.0000 C 0 0 4.8709 -3.8583 0.0000 C 0 0 6.3709 -3.8465 0.0000 O 0 0 4.0872 0.0320 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 1 0 M END > C1CN(CCO1)Sc2nc3ccccc3s2 > 102-77-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 252.35578 > CV3 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -1.2089 -3.2403 0.0000 C 0 0 -1.1982 -2.0403 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7982 -2.0150 0.0000 C 0 0 -5.0910 -1.2526 0.0000 C 0 0 -6.1360 -1.8424 0.0000 O 0 0 -5.0795 -0.0527 0.0000 O 0 0 -3.7006 -0.6045 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.5190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > CCC1(CC(=O)O)OCCc2c1n(C)c3ccccc23 > NOCAS_M388 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 273.32696 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 0.2606 0.1503 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > CC(C)(S)C(N)C(=O)O > 52-67-5 > CCRIS > 1 > . > GLATT,H AND OESCH,F, MUTAGENICITY OF CYSTEINE AND PENICILLAMINE ANDITS ENANTIOMERIC SELECTIVITY, BIOCHEM. PHARMACOL. 34(20):3725-3728,1985 > 0 > 0 > 0 > 0 > 149.21134 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 -5.1634 9.4686 0.0000 C 0 0 -5.1681 8.2686 0.0000 C 0 0 -6.2098 7.6730 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 O 0 0 5.1929 -0.7441 0.0000 N 0 0 6.2333 -1.3420 0.0000 O 0 0 5.1908 0.4559 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 10 1 0 19 14 2 0 16 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 M END > CC(C)NCC(O)COc1cccc2CC(COc12)ON(=O)O > NOCAS_M413 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 328.36086 > CV1 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 M END > O=C1CCCCC1 > 108-94-1 > VITIC > 0 > CYCLHEXON > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 98.14299 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 2 0 M END > ClCCNC(=O)N(CCCl)N=O > 154-93-8 > EPA1 > 1 > CARMUSTIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 214.04986 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 S 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 1 1 0 13 8 1 0 M END > C1Cc2scnc2c3cccnc13 > 153260-27-6 > CCRIS > 0 > . > JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. M ED. CHEM. 28(7-8):547-553, 1993 > 0 > 1 > 0 > 0 > 188.24892 > CV5 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 2.8725 -5.8506 0.0000 C 0 0 3.9097 -5.2471 0.0000 O 0 0 3.9057 -3.7463 0.0000 C 0 0 4.9435 -3.1438 0.0000 O 0 0 2.6044 -2.9986 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.8999 -0.7469 0.0000 O 0 0 3.9003 0.7539 0.0000 P 0 0 2.8607 0.1546 0.0000 O 0 0 2.6013 1.5056 0.0000 O 0 0 2.6017 2.7056 0.0000 C 0 0 5.2005 1.5035 0.0000 O 0 0 6.2397 0.9035 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1.5666 -3.6010 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 20 21 1 0 5 22 1 0 M END > COC(=O)C(=C(OP(=O)(OC)OC)c1ccc(Cl)cc1Cl)Br > 56719-41-6 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 434.00384 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 O 0 0 -4.9980 -2.8585 0.0000 C 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -6.2968 -5.1114 0.0000 C 0 0 -7.5960 -5.8611 0.0000 C 0 0 -8.8949 -5.1108 0.0000 C 0 0 -8.8946 -3.6108 0.0000 C 0 0 -7.5954 -2.8611 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 8 16 2 0 16 4 1 0 2 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > O=C(Nc1ccc2c(Cc3ccccc23)c1)c4ccccc4 > 3671-78-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 285.3392 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CC(Cl)c1ccccc1 > 38661-82-4 > CCRIS > 0 > . > BALL,JC AND YOUNG,WC, MUTAGENICITY STUDIES OFALPHA,ALPHA'-DIHALOMETHYLBENZENES, ALPHA-METHYLBENZYL HALIDES, AND1-CHLOROMETHYLPYRENE IN THE AMES ASSAY, MUTAT. RES. 191(2):79-84,1987 > 0 > 0 > 0 > 1 > 140.61006 > CV1 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 1 0 22 9 1 0 22 13 2 0 M END > CN(C)CCNC(=O)c1cccc2Oc3ccccc3Nc12 > 112022-13-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 297.35166 > CV5 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 1 1 0 M END > C1Cc2ccccc2CN1 > 91-21-4 > VITIC > 0 > TEHIQUINO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 133.19034 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.8990 -0.7455 0.0000 C 0 0 -5.2003 -1.4932 0.0000 C 0 0 -6.2387 -0.8918 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 10 15 2 0 15 5 1 0 15 16 1 0 M END > CCCCc1cc(C)cc(CCCC)c1O > 720-39-8 > CCRIS > 0 > . > KARAMOVA,NS, IL'INSKAYA,ON, IVANCHENKO,OB, ERMOLAEV,AI,GIL'MUTDINOV,GZ, GERSHANOV,FB AND KHAMITOV,BR, STUDY OF GENOTOXIC EFFECTS OFTONAROL, RUSS. J. GENET. 33(9):1120-1122, 1997 > 0 > 0 > 0 > 0 > 220.35046 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > C1CCC2C(C1)CCc3ccccc23 > 20480-67-5 > CCRIS > 0 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 0 > 186.29272 > CV4 $$$$ SciTegic02060916132D 30 31 0 0 0 0 999 V2000 4.8499 4.3083 0.0000 C 0 0 3.8119 3.7063 0.0000 C 0 0 2.7717 4.3045 0.0000 C 0 0 3.8140 2.2055 0.0000 C 0 0 2.5095 1.4489 0.0000 C 0 0 1.4489 2.5096 0.0000 N 0 0 0.0000 2.8978 0.0000 C 0 0 0.0000 4.0978 0.0000 O 0 0 -1.4489 2.5095 0.0000 C 0 0 -2.0489 3.5488 0.0000 C 0 0 -2.5096 1.4489 0.0000 N 0 0 -3.5488 2.0489 0.0000 C 0 0 -2.8978 0.0000 0.0000 C 0 0 -4.0978 0.0000 0.0000 O 0 0 -2.5095 -1.4489 0.0000 C 0 0 -1.4489 -2.5096 0.0000 N 0 0 0.0000 -2.8978 0.0000 C 0 0 0.0000 -4.0978 0.0000 O 0 0 1.4489 -2.5095 0.0000 C 0 0 2.2055 -3.8139 0.0000 C 0 0 3.7063 -3.8119 0.0000 C 0 0 4.4608 -5.1084 0.0000 C 0 0 5.9608 -5.1033 0.0000 C 0 0 6.7064 -3.8017 0.0000 C 0 0 5.9519 -2.5052 0.0000 C 0 0 4.4520 -2.5103 0.0000 C 0 0 2.5096 -1.4489 0.0000 N 0 0 3.5488 -2.0489 0.0000 C 0 0 2.8978 0.0000 0.0000 C 0 0 4.0978 0.0000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 3 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 19 27 1 0 27 28 1 0 27 29 1 0 29 5 1 0 29 30 2 0 M END > CC(C)CC1NC(=O)C(C)N(C)C(=O)CNC(=O)C(=Cc2ccccc2)N(C)C1=O > 28540-82-1 > CCRIS > 0 > . > SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):26 1-274, 2001 > 0 > 0 > 0 > 0 > 414.498 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 7.8063 4.1994 0.0000 C 0 0 7.8039 2.9994 0.0000 O 0 0 6.5030 2.2508 0.0000 C 0 0 5.4649 2.8526 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 5 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > COC(=O)C(CSCC(C)Br)NC(=O)C > 109621-20-7 > CCRIS > 1 > . > ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987 > 0 > 0 > 0 > 1 > 298.19723 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -0.0080 -7.5003 0.0000 N 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3070 5.2502 0.0000 C 0 0 -2.3471 5.8487 0.0000 O 0 0 1.2938 3.7562 0.0000 C 0 0 1.2890 5.2570 0.0000 C 0 0 2.3260 5.8610 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 4 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 1 0 21 22 1 0 M END > Cc1cc(ccc1N=Nc2cccnc2)N(CCO)CCO > 54292-61-4 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 1 > 0 > 0 > 1 > TRAIN > 300.35559 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 23 9 1 0 23 13 1 0 M END > CN(C)CCNC(=O)c1cccc2c(N)c3ccccc3nc12 > 89459-43-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 308.37759 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > Cc1ccc(NO)cc1N(=O)O > 43192-03-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 170.1659 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 2 0 8 9 1 0 9 10 2 0 10 3 1 0 10 11 1 0 M END > COc1cc(C=C)ccc1O > 7786-61-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 150.1745 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 4.8208 1.3475 0.0000 C 0 0 6.3215 1.3677 0.0000 N 0 0 7.0552 2.6770 0.0000 C 0 0 8.2551 2.6932 0.0000 C 0 0 7.6413 3.7241 0.0000 C 0 0 6.4416 3.7083 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 3 1 0 11 7 2 0 9 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 M END > CCc1cccc2cc(oc12)C(O)CNC(C)(C)C > NOCAS_M385 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 261.35931 > CV3 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.5886 -6.0033 0.0000 C 0 0 1.5513 -5.4000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -2.6024 2.6977 0.0000 C 0 0 -3.8990 0.7455 0.0000 N 0 0 -4.9395 1.3433 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 M END > CCCCC(CC)COC(=O)c1ccc(cc1)N(C)N=O > 122021-01-6 > CCRIS > 0 > . > DUNKEL,VC, SAN,RHC, HARBELL,JW, SEIFRIED,HE AND CAMERON,TP, EVALUATIONOF THE MUTAGENICITY OF AN N-NITROSO CONTAMINANT OF THE SUNSCREEN PADIMATE O:N-NITROSO- N-METHYL-P-AMINOBENZOIC ACID, 2-ETHYLHEXYL ESTER (NPABAO), ENVIRON.MOL. MUTAGEN. 20(3):188-198, 1992 > 0 > 1 > 0 > 1 > 292.37336 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 1.5608 -0.6002 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 3 6 1 0 6 7 1 0 M END > COP(=O)(O)OC > 813-78-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 126.04834 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CC(=O)c1ccccc1N(=O)O > 577-59-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 167.16196 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 8.2762 -0.2625 0.0000 N 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 11 1 0 M END > Cc1ccc2nc(sc2c1)c3ccc(N)cc3 > 92-36-4 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 240.32348 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cccc(c1C(O)O)N(=O)O > 13506-76-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 185.17724 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 0.3232 -2.7755 0.0000 C 0 0 0.7442 -1.6517 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9416 -2.3838 0.0000 O 0 0 2.9404 0.0000 0.0000 C 0 0 2.2507 1.3976 0.0000 N 0 0 0.7805 1.6880 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 -1.1882 3.3930 0.0000 C 0 0 -1.6738 4.8122 0.0000 C 0 0 -0.6875 5.9424 0.0000 C 0 0 0.7844 5.6533 0.0000 C 0 0 1.2700 4.2341 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 -2.8315 0.7623 0.0000 C 0 0 -3.8685 1.3662 0.0000 Cl 0 0 -2.8315 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 20 2 1 0 20 14 1 0 M END > CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13 > 439-14-5 > VITIC > 0 > DIAZEPAM;DIAZEPCHH;DIAZEPAMK > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 284.74022 > CV5 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 2 0 10 5 1 0 M END > Oc1[nH]nc2ccccc12 > 7364-25-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 134.13534 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 M END > CN1CCNCC1 > 109-01-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 100.16218 > CV2 $$$$ SciTegic02060916132D 32 39 0 0 0 0 999 V2000 4.0558 1.3303 0.0000 O 0 0 3.2239 0.4655 0.0000 C 0 0 1.7757 0.8448 0.0000 C 0 0 1.3964 2.2929 0.0000 C 0 0 0.0000 2.6549 0.0000 C 0 0 -1.1378 1.6205 0.0000 C 0 0 -2.5860 2.0171 0.0000 C 0 0 -3.2756 3.3273 0.0000 N 0 0 -4.7582 3.1032 0.0000 C 0 0 -5.9995 3.9824 0.0000 C 0 0 -7.3787 3.3618 0.0000 C 0 0 -7.5511 1.8791 0.0000 C 0 0 -6.3443 0.9654 0.0000 C 0 0 -4.9306 1.6205 0.0000 C 0 0 -3.6204 0.9482 0.0000 N 0 0 -3.2411 -0.4827 0.0000 C 0 0 -4.0836 -1.3372 0.0000 O 0 0 -1.7929 -0.8448 0.0000 C 0 0 -1.4482 -2.3101 0.0000 C 0 0 0.0517 -2.6549 0.0000 C 0 0 1.1206 -1.6205 0.0000 C 0 0 2.5687 -2.0515 0.0000 C 0 0 3.2928 -3.3445 0.0000 N 0 0 4.7754 -3.0859 0.0000 C 0 0 5.9822 -3.9824 0.0000 C 0 0 7.3442 -3.3790 0.0000 C 0 0 7.5511 -1.8791 0.0000 C 0 0 6.3615 -0.9482 0.0000 C 0 0 4.9478 -1.5861 0.0000 C 0 0 3.6376 -0.8965 0.0000 N 0 0 0.7413 -0.1724 0.0000 C 0 0 -0.7241 0.1724 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 24 1 0 29 30 1 0 30 2 1 0 30 22 1 0 21 31 1 0 31 3 1 0 31 32 2 0 32 6 1 0 32 18 1 0 M END > O=C1c2ccc3c4nc5ccccc5n4C(=O)c6ccc(c7nc8ccccc8n17)c2c36 > 4424-06-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 412.39908 > CV2 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 N 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 4 1 0 18 9 1 0 M END > c1ccc2c(c1)ccc3c4ccncc4ccc23 > 218-02-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 229.27594 > CV4 $$$$ SciTegic02060916132D 31 32 0 0 0 0 999 V2000 4.0611 1.7728 0.0000 O 0 0 3.2881 0.8549 0.0000 N 0 0 3.6969 -0.2733 0.0000 O 0 0 1.8106 1.1186 0.0000 C 0 0 1.2976 2.5281 0.0000 C 0 0 -0.1796 2.7886 0.0000 C 0 0 -1.1438 1.6395 0.0000 C 0 0 -2.4451 2.3873 0.0000 N 0 0 -3.7438 1.6350 0.0000 C 0 0 -4.7120 2.7807 0.0000 C 0 0 -6.1883 2.5151 0.0000 C 0 0 -6.6965 1.1038 0.0000 C 0 0 -5.7283 -0.0419 0.0000 C 0 0 -4.2520 0.2236 0.0000 C 0 0 -3.7368 -1.1860 0.0000 N 0 0 -4.5063 -2.1068 0.0000 O 0 0 -2.5546 -1.3924 0.0000 O 0 0 -8.1730 0.8350 0.0000 N 0 0 -8.5780 -0.2946 0.0000 O 0 0 -8.9492 1.7502 0.0000 O 0 0 -4.2065 4.1938 0.0000 N 0 0 -4.9824 5.1093 0.0000 O 0 0 -3.0259 4.4084 0.0000 O 0 0 -0.6308 0.2300 0.0000 C 0 0 0.8465 -0.0305 0.0000 C 0 0 -1.5931 -0.9217 0.0000 N 0 0 -1.1811 -2.0488 0.0000 O 0 0 -2.7752 -0.7154 0.0000 O 0 0 -0.6900 4.2000 0.0000 N 0 0 0.0826 5.1181 0.0000 O 0 0 -1.8714 4.4104 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 12 18 1 0 18 19 2 0 18 20 1 0 10 21 1 0 21 22 2 0 21 23 1 0 7 24 1 0 24 25 2 0 25 4 1 0 24 26 1 0 26 27 2 0 26 28 1 0 6 29 1 0 29 30 2 0 29 31 1 0 M END > ON(=O)c1cc(c(Nc2c(cc(cc2N(=O)O)N(=O)O)N(=O)O)c(c1)N(=O)O)N(=O)O > 131-73-7 > EPA1 > 1 > DIPICRYLA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 451.30308 > CV3 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Cc1ccc2ccccc2c1 > 1321-94-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 142.1971 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -5.7645 -1.7275 0.0000 O 0 0 -4.7184 -2.3153 0.0000 N 0 0 -4.7047 -3.5152 0.0000 O 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 4 1 0 M END > ON(=O)c1ccc2c(CCc3ccccc23)c1 > 5329-87-3 > CCRIS > 1 > . > HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTI TUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988 > 0 > 1 > 0 > 0 > 227.25852 > CV1 $$$$ SciTegic02060916132D 33 35 0 0 0 0 999 V2000 -14.0743 -18.3331 0.0000 C 0 0 -14.0758 -17.1331 0.0000 C 0 0 -12.7774 -16.3803 0.0000 C 0 0 -12.7792 -14.8794 0.0000 C 0 0 -11.4808 -14.1266 0.0000 C 0 0 -11.4826 -12.6258 0.0000 C 0 0 -10.1843 -11.8730 0.0000 C 0 0 -10.1861 -10.3722 0.0000 C 0 0 -8.8877 -9.6194 0.0000 C 0 0 -8.8895 -8.1186 0.0000 C 0 0 -7.5912 -7.3658 0.0000 C 0 0 -7.5930 -5.8649 0.0000 C 0 0 -6.2946 -5.1121 0.0000 C 0 0 -6.2964 -3.6113 0.0000 C 0 0 -7.3365 -3.0129 0.0000 O 0 0 -4.9980 -2.8585 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -6.3023 -0.6119 0.0000 C 0 0 -7.3397 -1.2150 0.0000 O 0 0 -6.3062 0.5881 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 24 1 0 32 27 1 0 25 33 2 0 33 21 1 0 M END > CCCCCCCCCCCCCC(=O)ON(C(=O)C)c1ccc2c(Cc3ccccc23)c1 > 63224-44-2 > GENETOX > 1 > . > MUTAT RES 168:69-240,1986 > 0 > 1 > 0 > 1 > 449.62486 > CV1 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6131 -7.4988 0.0000 C 0 0 -3.9147 -8.2443 0.0000 C 0 0 -5.2111 -7.4898 0.0000 C 0 0 -5.2060 -5.9898 0.0000 C 0 0 -3.9043 -5.2443 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CCCCOC(=O)c1ccccc1C(=O)OCc2ccccc2 > 85-68-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 312.3597 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.6394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 M END > OCN=N > 98114-62-6 > CCRIS > 1 > . > UKAWA-ISHIKAWA,S, SAWADA,A, KASUYA,A AND MOCHIZUKI,M, MUTAGENICITY OFISOMERIC ALKANEDIAZOTATES, PRECURSORS FOR ULTIMATE ALKYLATING SPECIES OFCARCINOGENIC N-NITROSO COMPOUNDS, MUTAT. RES. 412(1):99-107 , 1998 > 0 > 0 > 0 > 0 > 60.05526 > CV1 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.3394 0.1503 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CN(C)C > 75-50-3 > VITIC > 0 > TRIMEAMIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 59.11026 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 M END > NC1CCCCC1 > 108-91-8 > VITIC > 0 > CYCHEXAMI;JM-118;JM-149;JM-221;JM-231;JM-251;JM-256;JM-262;JM-272;JM-291;JM-334;DR9504566;DR9604517;NSC170899;JM-216 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 99.17412 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.6472 3.5953 0.0000 Cl 0 0 -1.5689 3.6022 0.0000 Cl 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 C 0 0 -7.7817 -2.7212 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 2 0 20 13 1 0 M END > CCc1ccc(cc1)C(C(Cl)Cl)c2ccc(CC)cc2 > 72-56-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 307.25739 > CV2 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 2.5969 -1.5008 0.0000 C 0 0 1.5568 -2.0994 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 N 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 11.6999 1.9500 0.0000 C 0 0 9.1030 2.2508 0.0000 C 0 0 10.1431 2.8494 0.0000 O 0 0 8.0648 2.8526 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 11 16 1 0 16 17 2 0 16 18 1 0 M END > CCN(CC)C(=S)SSCC(NC(=O)C)C(=O)O > 128505-52-2 > CCRIS > 0 > . > LEE,BH, LEE,S, KIM,YS, BERTRAM,B AND WIESSLER,M, MIXED DISULFIDES FROMDISULFIRAM INHIBIT THE BENZO[A]PYRENE INDUCED MUTAGENESIS, MUTAT. RES.371(3-4):215-220, 1996 > 0 > 0 > 0 > 0 > 310.45652 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -3.9021 3.7404 0.0000 N 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -2.6108 5.9949 0.0000 N 0 0 -1.3092 5.2494 0.0000 C 0 0 -0.2721 5.8530 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 O 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.0432 -3.5993 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 5 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 3 1 0 19 20 1 0 20 21 1 0 M END > COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC > 738-70-5 > VITIC > 0 > TRIMETHOP;TRIMELACT;TRIMESDIA;TRIMESDID;TRIMESDOX;TRIMESFUR;TRIMESLEN;TRIMESMER;TRIMESMAZ;TRIMESMPY;TRIMESMET;TRIMESMOX;TRIMESULF;TRIMESTRO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 290.31771 $$$$ SciTegic02060916132D 51 59 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.6373 -0.9000 0.0000 O 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 -2.5981 -6.0000 0.0000 C 0 0 -3.8971 -5.2500 0.0000 C 0 0 -5.3228 -5.7136 0.0000 C 0 0 -5.9319 -7.0831 0.0000 C 0 0 -7.4237 -7.2399 0.0000 C 0 0 -8.0313 -8.6123 0.0000 N 0 0 -7.1474 -9.8252 0.0000 C 0 0 -5.9542 -9.6977 0.0000 O 0 0 -7.7551 -11.1975 0.0000 C 0 0 -6.8734 -12.4111 0.0000 C 0 0 -7.4835 -13.7814 0.0000 C 0 0 -8.9753 -13.9383 0.0000 C 0 0 -9.8570 -12.7248 0.0000 C 0 0 -9.2469 -11.3544 0.0000 C 0 0 -8.3054 -6.0264 0.0000 C 0 0 -9.7972 -6.1832 0.0000 C 0 0 -10.2853 -7.2795 0.0000 O 0 0 -10.6789 -4.9697 0.0000 C 0 0 -12.1706 -5.1265 0.0000 C 0 0 -13.0523 -3.9129 0.0000 C 0 0 -12.4422 -2.5426 0.0000 C 0 0 -10.9504 -2.3858 0.0000 C 0 0 -10.0687 -3.5994 0.0000 C 0 0 -8.5770 -3.4426 0.0000 C 0 0 -8.0889 -2.3463 0.0000 O 0 0 -7.6953 -4.6561 0.0000 C 0 0 -6.2045 -4.5000 0.0000 C 0 0 -5.3228 -3.2865 0.0000 N 0 0 -3.8971 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 1.0392 -3.6000 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.4994 -0.7432 0.0000 C 0 0 7.7985 -1.4932 0.0000 C 0 0 7.7985 -2.9932 0.0000 C 0 0 6.4995 -3.7432 0.0000 C 0 0 5.2004 -2.9933 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 18 28 2 0 28 29 1 0 29 30 2 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 36 2 0 36 31 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 28 1 0 39 40 2 0 40 16 1 0 40 41 1 0 41 42 1 0 42 11 1 0 42 15 2 0 12 43 1 0 43 44 2 0 43 45 1 0 45 4 1 0 45 8 2 0 2 46 1 0 46 47 2 0 47 48 1 0 48 49 2 0 49 50 1 0 50 51 2 0 51 46 1 0 M END > O=C(Nc1cccc2C(=O)c3c(ccc4c5cc(NC(=O)c6ccccc6)c7C(=O)c8ccccc8C(=O)c7c5[nH]c34)C(=O)c12)c9ccccc9 > 131-92-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 665.64852 > CV4 $$$$ SciTegic02060916132D 8 9 0 0 0 0 999 V2000 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -4.6420 -1.1706 0.0000 C 0 0 -6.0628 -1.1248 0.0000 C 0 0 -5.3129 -2.4239 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 1 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 M END > C(CC1CO1)C2CO2 > 1888-89-7 > CCRIS > 1 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 1 > 0 > 1 > 114.1424 > CV5 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.7393 0.1503 0.0000 O 0 0 6.5030 2.2508 0.0000 N 0 0 7.5431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 6 12 1 0 12 13 2 0 M END > CCCCCN(CCCCO)N=O > 61734-86-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 188.2673 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > CC(=O)Nc1ccc(cc1)N(=O)O > 104-04-1 > CCRIS > 0 > . > CORBETT,MD, WEI,CI AND CORBETT,BR, NITROREDUCTASE-DEPENDENTMUTAGENICITY OF P-NITROPHENYLHYDROXYLAMINE AND ITS N-ACETYL AND N-FORMYLHYDROXAMIC ACIDS, CARCINOGENESIS 6(5):727-732, 1985 > 0 > 1 > 0 > 0 > 182.1766 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 Cl 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 5 1 0 14 15 2 0 15 2 1 0 M END > Clc1ccc2cc3ccccc3cc2c1 > 17135-78-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 212.67425 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > CCCCCN(=O)O > 34430-26-7 > CCRIS > 0 > . > CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSA Y, MUTAT. RES.261(3):197-207, 1991 > 0 > 0 > 0 > 0 > 119.16222 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 4.7737 1.4291 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 N 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 4 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 15 1 0 M END > Cc1cc2c3ccccc3[nH]c2nc1N > 68006-83-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 197.23584 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4978 0.0000 C 0 0 -3.8991 0.7455 0.0000 N 0 0 -3.8934 -0.7554 0.0000 C 0 0 -2.5913 -1.5017 0.0000 C 0 0 -2.5857 -3.0025 0.0000 N 0 0 -1.5446 -3.5993 0.0000 C 0 0 -3.6229 -3.6061 0.0000 C 0 0 -5.2003 1.4933 0.0000 C 0 0 -5.2076 2.9933 0.0000 N 0 0 -6.5102 3.7370 0.0000 C 0 0 -7.8056 2.9808 0.0000 C 0 0 -7.7984 1.4808 0.0000 C 0 0 -6.4958 0.7371 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 6 20 1 0 20 21 2 0 21 3 1 0 M END > COc1ccc(CN(CCN(C)C)c2ncccn2)cc1 > 63-56-9 > VITIC > 0 > THONZYLAM;THONZYHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 286.37208 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(Br)C(=O)N > 5875-25-2 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 151.98984 > CV5 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -4.9316 -0.7519 0.0000 N 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 14 16 1 0 16 4 1 0 16 17 2 0 17 7 1 0 17 11 1 0 M END > Nc1cc2ccc3cccc4ccc(c1)c2c34 > 1732-23-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 217.26524 > CV4 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 N 0 0 1.3000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 M END > NC(=N)N > 50-01-1 > CCRIS > 0 > GUANIDINE;GUANIDHCL > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 59.0705 > CV5 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 0.9472 3.4697 0.0000 N 0 0 1.9355 4.1504 0.0000 O 0 0 -0.1363 3.9856 0.0000 O 0 0 -5.4002 -3.2193 0.0000 C 0 0 -5.3950 -4.4193 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 14 21 1 0 21 22 2 0 21 23 1 0 6 24 1 0 24 2 1 0 24 25 1 0 M END > OC1C=Cc2c(cc3ccc4ccc(c5ccc2c3c45)N(=O)O)C1O > 88598-59-8 > CCRIS > 1 > . > CHOU,MW, HEFLICH,RH AND FU,PP, METABOLISM OF 1-NITROBENZO[A]PYRENE BYRAT LIVER MICROSOMES TO POTENT MUTAGENIC METABOLITES,CARCINOGENESIS7(11):1837-1844, 1986 > 0 > 1 > 0 > 0 > 333.3374 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 I 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > NC(=O)CI > 144-48-9 > EPA1 > 0 > IODACETAM > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 184.96373 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > Cc1c(N)cc(N)cc1N(=O)O > 6629-29-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 169.18114 > CV3 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 0.3565 -8.9122 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CC(C)CNC(=O)C=Cc1oc(cc1)N(=O)O > 89811-25-6 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 240.25574 > CV3 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 6.5125 1.9243 0.0000 C 0 0 5.3125 1.9297 0.0000 C 0 0 4.5555 0.6338 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 1.8383 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -5.3914 -0.5742 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -3.0671 3.6284 0.0000 C 0 0 -3.0752 4.8284 0.0000 N 0 0 -0.4751 -0.8262 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 8 1 0 14 15 1 0 15 16 3 0 9 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 4 1 0 21 22 2 0 22 6 1 0 22 17 1 0 M END > CCCn1cc2CC3C(CC(C)CN3C#N)c4cccc1c24 > 98931-06-7 > CCRIS > 1 > . > GLATT,H, PERTZ,H, KASPER,R AND EICH,E, CLAVINE ALKALOIDS ANDDERIVATIVES AS MUTAGENS DETECTED IN THE AMES TEST, ANTI-CANCER DRUGS3(6):609-614, 1992 > 0 > 0 > 0 > 0 > 293.40602 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 M END > Cc1cccc(c1)N=O > 620-26-8 > CCRIS > 0 > . > GUPTA,RL, KAUR,IP, GUPTA,AK, PATHAK,DP AND JUNEJA,TR, EFFECT OFNORHARMAN ON THE MUTAGENICITY OF TOLUIDINE METABOLITES, TOXICOL. LETT.48(1):75-81, 1989 > 0 > 1 > 0 > 1 > 121.13658 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 -3.6187 -1.4919 0.0000 C 0 0 -4.6549 -0.8867 0.0000 O 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.9282 -3.7385 0.0000 C 0 0 -4.9331 -5.2385 0.0000 C 0 0 -3.6365 -5.9928 0.0000 C 0 0 -2.3350 -5.2470 0.0000 C 0 0 -2.3301 -3.7470 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > COC(=O)Nc1nc2ccc(cc2[nH]1)C(=O)c3ccccc3 > 31431-39-7 > EPA1 > 1 > MEBENDAZO;NSC184849 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 295.29272 > TRAIN $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -0.5735 2.0500 0.0000 C 0 0 -0.5700 0.8500 0.0000 C 0 0 0.4392 0.2008 0.0000 C 0 0 -0.5700 -0.7000 0.0000 C 0 0 -2.9900 -0.7000 0.0000 C 0 0 -4.2000 -1.4800 0.0000 C 0 0 -5.4000 -0.7000 0.0000 C 0 0 -6.7015 -1.4490 0.0000 C 0 0 -6.7034 -2.6490 0.0000 O 0 0 -5.4000 0.8500 0.0000 C 0 0 -5.7700 2.5400 0.0000 C 0 0 -4.2000 1.6300 0.0000 C 0 0 -4.8261 0.6063 0.0000 C 0 0 -2.9900 0.8500 0.0000 C 0 0 -1.7900 1.6300 0.0000 C 0 0 -6.8495 0.5011 0.0000 C 0 0 -7.1852 -0.6509 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 12 13 1 0 12 14 1 0 14 5 1 0 14 15 1 0 15 2 1 0 10 16 1 0 16 17 2 0 M END > CC1(C)CC2C=C(CO)C3(CC3(C)C2C1)C=O > 96910-70-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 234.33398 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 6.9354 -0.7520 0.0000 O 0 0 6.4437 -1.8466 0.0000 C 0 0 7.1461 -2.8196 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 4.2010 -3.2956 0.0000 O 0 0 2.7343 -2.9815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5878 0.0000 C 0 0 3.2235 1.6679 0.0000 C 0 0 3.6446 3.1076 0.0000 C 0 0 5.1019 3.4627 0.0000 C 0 0 6.1382 2.3782 0.0000 C 0 0 5.7171 0.9385 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 4 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > OC(=O)c1occ(c2ccccc2)c1c3ccccc3 > 54607-64-6 > CCRIS > 0 > . > ICHIKAWA,M, YAMAMOTO,K, TANAKA,A, SWAMINATHAN,S, HATCHER,JF, ERTURK,EAND BRYAN,GT, MUTAGENICITY OF 3,4-DIPHENYL-5-NITROFURAN ANALOGS IN SALMONELLATYPHIMURIUM, CARCINOGENESIS 7(8):1339-1344, 1986 > 0 > 0 > 0 > 0 > 264.27538 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 4 2 0 12 7 1 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > O=C(Nc1snc2ccccc12)c3ccccc3 > 67019-28-7 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 254.307 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 7 15 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc(Oc2ccccc2)cc1 > 620-88-2 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 1 > 0 > 0 > 217.22064 > CV1 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 5.2024 -2.6932 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 2 13 1 0 13 14 2 0 13 15 1 0 M END > CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O > 93-72-1 > CCRIS > 0 > FENOPROP > MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICID ES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988 > 0 > 0 > 0 > 0 > 269.50908 > CV5 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 S 0 0 -2.5951 -3.0039 0.0000 C 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 O 0 0 -3.8912 -5.2578 0.0000 C 0 0 -4.9292 -5.8600 0.0000 C 0 0 -3.8889 -6.4578 0.0000 C 0 0 -2.8509 -5.8560 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 7 16 2 0 16 2 1 0 M END > Cc1cc(C)nc(SC(=O)OC(C)(C)C)n1 > 41840-28-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 240.32193 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.1368 -3.4973 0.0000 F 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -2.1367 1.8928 0.0000 F 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 M END > Fc1ccc(F)c2c1ccc3cccnc23 > 163275-64-7 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 0 > 0 > 1 > 215.19818 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 M END > CCOC(=O)CBr > 105-36-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 167.00117 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Cc1ccc(O)cc1 > 106-44-5 > VITIC > 0 > CRESOL-P > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 108.13782 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 4 15 1 0 15 16 2 0 15 17 1 0 M END > COc1c(cc(cc1N(=O)O)N(=O)O)N(=O)O > 606-35-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 249.17814 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 0.4556 3.2160 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 18 1 0 18 9 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > Cc1cccc2ccc3cc4ccccc4cc3c12 > 2498-77-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 4.2537 -4.1987 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 1.8565 -5.2005 0.0000 C 0 0 1.2781 -3.8165 0.0000 C 0 0 -0.2107 -3.6265 0.0000 N 0 0 -0.9380 -4.5810 0.0000 O 0 0 -0.6740 -2.5196 0.0000 O 0 0 3.9201 -6.7775 0.0000 N 0 0 3.1913 -7.7308 0.0000 O 0 0 5.1101 -6.9325 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 17 19 1 0 14 20 1 0 20 21 2 0 20 22 1 0 M END > Nc1ncnc2c1ncn2c3ccc(cc3N(=O)O)N(=O)O > 136112-73-7 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 305.24954 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0046 -3.0009 0.0000 C 0 0 0.7532 -4.2093 0.0000 C 0 0 -0.7468 -4.2076 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 10 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 2 1 0 18 13 1 0 M END > Cc1c2ccccc2c(C3CO3)c4ccccc14 > 66842-42-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 234.29246 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M END > CN(C)c1ccc(N)cc1 > 99-98-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 136.19428 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 3.2676 -2.7548 0.0000 N 0 0 4.0197 -1.4569 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.3083 -0.6878 0.0000 C 0 0 5.8327 0.6954 0.0000 C 0 0 7.3130 0.9379 0.0000 C 0 0 8.2631 -0.2228 0.0000 C 0 0 7.7330 -1.6260 0.0000 C 0 0 6.2527 -1.8685 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 M END > N1C(C1c2ccccc2)c3ccccc3 > 25125-72-8 > CCRIS > 1 > . > GLATT,HR, ROBERTSON,LW, ARAND,M, RAUCH,P, SCHRAMM,H, SETIABUDI,F,POECHLAUER,P, MUELLER,EP AND OESCH,F, CIS- AND TRANS-1,2-DIPHENYLAZIRIDINES.INDUCTION OF XENOBIOTIC-METABOLIZING ENZYMES IN RAT LIVER A ND MUTAGENICITY INSALMONELLA TYPHIMURIUM, ARCH. TOXICOL. 59(4):242-248, 1986 > 0 > 0 > 0 > 1 > 195.25972 > CV4 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 -3.6410 3.5995 0.0000 C 0 0 -2.6009 3.0010 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0120 -3.0009 0.0000 N 0 0 1.3173 -3.7417 0.0000 C 0 0 1.3293 -5.2425 0.0000 C 0 0 2.6346 -5.9832 0.0000 C 0 0 2.6467 -7.4840 0.0000 N 0 0 3.6903 -8.0763 0.0000 C 0 0 1.6121 -8.0920 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.6009 -3.0010 0.0000 N 0 0 -3.6410 -3.5995 0.0000 O 0 0 -1.5627 -3.6028 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 23 3 1 0 23 7 1 0 6 24 1 0 24 25 2 0 24 26 1 0 M END > COc1ccc(c2c(NCCCN(C)C)c3ccccc3nc12)N(=O)O > 25799-70-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 356.41886 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 1.4191 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5225 3.0401 0.0000 N 0 0 -3.5737 3.6189 0.0000 O 0 0 -1.4959 3.6613 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > Nc1ccc2[nH]c3ccccc3c2c1N(=O)O > 96014-36-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 0 > 229.23464 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 5 9 1 0 9 10 2 0 M END > CCCCN(CCO)N=O > 51938-14-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 146.18755 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 0 M END > O=CC=O > 107-22-2 > VITIC > 1 > GLYOXAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 1 > 58.03608 > TRAIN $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 5.1390 3.2119 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 6 19 1 0 19 2 1 0 19 20 2 0 M END > O=C1C=Cc2c(ccc3cc4ccccc4cc23)C1=O > 74877-25-1 > CCRIS > 0 > . > FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3) :55-72, 1995 > 0 > 1 > 0 > 0 > 258.27079 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > OC(=O)C(=O)O > 144-62-7 > VITIC > 0 > CERIUMOXA;GDOXALATE;GLISULFAZ;FEOXALATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 90.03488 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 11 13 1 0 13 14 1 0 9 15 1 0 15 16 2 0 16 6 1 0 M END > CCC(C)Nc1ccc(NC(C)CC)cc1 > NOCAS_M450 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 220.35376 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.4997 2.3811 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 4 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Cc1cc2C(=O)CCc2c3ccc4ccccc4c13 > 892-17-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 246.30316 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 M END > O=CCCCC=O > 111-30-8 > EPA1 > 1 > GLUTARAL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 100.11582 > CV1 $$$$ SciTegic02060916132D 37 41 0 0 0 0 999 V2000 5.8840 6.6881 0.0000 C 0 0 5.8799 5.4881 0.0000 C 0 0 4.5783 4.7426 0.0000 O 0 0 4.5730 3.2426 0.0000 C 0 0 5.8695 2.4881 0.0000 C 0 0 7.1711 3.2336 0.0000 C 0 0 8.2083 2.6300 0.0000 N 0 0 7.1763 4.7336 0.0000 C 0 0 8.2176 5.3300 0.0000 O 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 4.5389 -2.4656 0.0000 O 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 5.8296 -0.4930 0.0000 C 0 0 6.8694 -1.0919 0.0000 O 0 0 5.8286 1.0079 0.0000 C 0 0 6.8670 1.6092 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 4 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 19 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 11 1 0 33 16 1 0 13 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 M END > CC1OC(CC(N)C1O)OC2CC(O)(Cc3c(O)c4C(=O)c5ccccc5C(=O)c4c(O)c23)C(=O)CO > 64314-52-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 513.49327 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 2.6375 0.8603 0.0000 C 0 0 2.9474 2.3287 0.0000 O 0 0 4.3738 2.7955 0.0000 C 0 0 4.6216 3.9696 0.0000 O 0 0 5.2670 1.9941 0.0000 N 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 -1.1470 -3.3397 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > Cn1c(COC(=O)N)ncc1N(=O)O > 7681-76-7 > EPA3 > 1 > RONIDAZOL > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 202.16799 > CV4 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -2.1100 2.4400 0.0000 C 0 0 -2.1100 1.2400 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -4.3379 1.1623 0.0000 O 0 0 -3.3000 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 C 0 0 -0.9200 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 1.4500 -0.8000 0.0000 C 0 0 2.4887 -1.4009 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 0.2500 1.2400 0.0000 C 0 0 -0.9200 0.5600 0.0000 C 0 0 -0.9244 1.7600 0.0000 C 0 0 2.9135 0.2885 0.0000 C 0 0 3.4188 -1.1247 0.0000 C 0 0 4.5993 -1.3405 0.0000 O 0 0 3.0982 1.6622 0.0000 C 0 0 4.2402 0.6897 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 2 1 0 14 7 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 1 0 16 19 1 0 19 20 1 0 20 16 1 0 M END > CC1C(O)CCC2=CC(=O)C3(OC3C12C)C4(CO)CO4 > 85431-61-4 > CCRIS > 1 > . > BHATTACHARYA,G, DHAR,TK, BHATTACHARYYA,FK AND SIDDIQUI,KAI, MUTAGENICACTION OF A PHASEOLINONE, A MYCOTOXIN ISOLATED FROM MACROPHOMINA PHASEOLINA,AUST. J. BIOL. SCI. 40(4):349-353, 1987 > 0 > 1 > 0 > 1 > 280.31629 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 M END > CN(CCCl)CCCl > 55-86-7 > VITIC > 1 > CLMETHINE;CHLORMHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 156.05354 > TRAIN $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > O=C1C=CC(=O)c2ccccc12 > 130-15-4 > EPA1 > 1 > DR9605273 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 158.15343 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > OC(=O)Cc1cccc2ccccc12 > 86-87-3 > EPA2 > 0 > REGENASOL;REGENASNA > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 186.2066 > CV5 $$$$ SciTegic02060916132D 27 33 0 0 0 0 999 V2000 -2.4800 0.0300 0.0000 C 0 0 -2.4800 -1.1700 0.0000 C 0 0 -3.7400 -0.2400 0.0000 C 0 0 -5.0000 -1.1700 0.0000 C 0 0 -5.0000 -2.8100 0.0000 C 0 0 -6.0549 -3.3821 0.0000 O 0 0 -3.7400 -3.6300 0.0000 C 0 0 -2.4800 -2.8100 0.0000 C 0 0 -1.2200 -3.6300 0.0000 C 0 0 0.0200 -4.0900 0.0000 C 0 0 0.0200 -2.8100 0.0000 C 0 0 0.0200 -1.1700 0.0000 C 0 0 -1.2200 -0.2400 0.0000 C 0 0 -1.2200 1.3800 0.0000 C 0 0 0.0200 2.1900 0.0000 C 0 0 1.2900 1.3800 0.0000 C 0 0 1.4385 2.5708 0.0000 C 0 0 1.2900 -0.2400 0.0000 C 0 0 2.6800 -0.7100 0.0000 C 0 0 4.3700 -0.7100 0.0000 C 0 0 3.5300 0.5600 0.0000 C 0 0 2.6800 1.8400 0.0000 C 0 0 1.8500 3.0100 0.0000 C 0 0 2.6800 4.2900 0.0000 C 0 0 4.0800 3.9300 0.0000 C 0 0 5.0283 4.6653 0.0000 O 0 0 4.0800 2.1900 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 1 0 13 2 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 12 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 19 1 0 21 22 1 0 22 16 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 22 1 0 M END > CC12CCC(=O)C=C1C3CC3C4C2CCC5(C)C4C6CC6C57CCC(=O)O7 > 67392-87-4 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 366.49319 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 6 1 0 12 13 2 0 13 3 1 0 13 14 1 0 M END > CNc1ccc2ncc(C)nc2c1N > 92116-67-1 > CCRIS > 0 > . > GRIVAS,S AND JAEGERSTAD,M, MUTAGENICITY OF SOME SYNTHETIC QUINOLINESAND QUINOXALINES RELATED TO IQ, MEIQ OR MEIQX IN AMES TEST, MUTAT. RES. 137(1):29-32, 1984 > 0 > 0 > 0 > 1 > 188.22908 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 S 0 0 3.9000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 S 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 M END > CN(C)C(=S)SSC(=S)N(C)C > 137-26-8 > VITIC > 1 > THIRAM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 240.43288 > TRAIN $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > OCc1ccccc1 > 100-51-6 > VITIC > 0 > BENZYLALC > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 108.13782 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -1.0744 2.3697 0.0000 O 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 N 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 O 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 13 1 0 18 19 2 0 19 2 1 0 19 10 1 0 M END > Oc1c2ccccc2nc3ccc4OCCOc4c13 > 184582-58-9 > CCRIS > 1 > . > TANAKA,M, CSURI,K, MUCSI,I, MOLNAR,J, GALY,JP AND BARBE,J,MUTAGENICITY OF SYNTHETIC ACRIDINONES AND THIOACRIDINES IN DIRECT AMESSALMONELLA MUTAGENICITY ASSAY, HETEROCYCL. COMMUN. 2(5):463-467, 1996 > 0 > 1 > 0 > 0 > 253.25274 > CV1 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 M END > CC(C)(CO)C(O)C(=O)NCCCO > 81-13-0 > CCRIS > 0 > PANTHENOL > PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991 > 0 > 0 > 0 > 0 > 205.25146 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 M END > CC(C)(C)CBr > 630-17-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 151.04484 > CV1 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 5.1969 -1.5008 0.0000 N 0 0 4.1568 -2.0994 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 7.8039 2.9994 0.0000 C 0 0 7.8063 4.1994 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 8 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 M END > CCCCN(N=O)C(CCC)OC(=O)C > 56986-35-7 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 216.2774 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 2.4887 -1.4009 0.0000 O 0 0 1.4500 -0.8000 0.0000 C 0 0 0.2500 -1.4900 0.0000 C 0 0 0.2434 -2.6900 0.0000 O 0 0 -0.9200 -0.8000 0.0000 C 0 0 -2.1100 -1.4900 0.0000 C 0 0 -3.3000 -0.8000 0.0000 C 0 0 -3.3000 0.5600 0.0000 C 0 0 -2.1100 1.2400 0.0000 N 0 0 -0.9200 0.5600 0.0000 C 0 0 0.2500 1.2400 0.0000 C 0 0 1.4400 1.9200 0.0000 O 0 0 1.4500 0.5600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 2 1 0 13 11 1 0 M END > OC1C(O)c2cccnc2C3OC13 > 142078-76-0 > CCRIS > 0 > . > WILLEMS,MI, DUBOIS,G, BOYD,DR, DAVIES,RJH, HAMILTON,L, MCCULLOUGH,JJAND VAN BLADEREN,PJ, COMPARISON OF THE MUTAGENICITY OF QUINOLINE AND ALLMONOHYDROXYQUINOLINES WITH A SERIES OF ARENE OXIDE, TRANS-DI HYDRODIOL, DIOLEPOXIDE, N-OXIDE AND ARENE HYDRATE DERIVATIVES OF QUINOLINE IN THE AMES/SALMONELLA MICROSOME TEST, MUTAT. RES. 278(4):227-236, 1992 > 0 > 0 > 0 > 1 > 179.17265 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -1.2907 2.9981 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -3.2549 5.0093 0.0000 C 0 0 -4.0080 3.7120 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > C(C1CO1)c2cccc3ccccc23 > 68884-32-2 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 184.23378 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -4.9447 3.6050 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 M END > CC(=O)Nc1cnc2ccccc2c1 > 5417-50-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 186.20989 > CV4 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 5 1 0 11 12 2 0 8 13 1 0 M END > CCC(=O)N1N=CC(=C(Cl)C1=O)Cl > 155164-64-0 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 1 > 221.04074 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 Cl 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Clc1nncc2ccccc12 > 5784-45-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 164.5917 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(N)c(c1)N(=O)O > 89-62-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 154.16649 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CCN(CC)c1ccc(N)cc1 > 93-05-0 > VITIC > 1 > CD-1 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 164.24744 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 M END > CC1CCCC1 > 96-37-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 84.15948 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8953 2.9965 0.0000 C 0 0 2.8592 3.6020 0.0000 C 0 0 5.2120 3.7416 0.0000 C 0 0 6.5064 2.9895 0.0000 C 0 0 7.8049 3.7347 0.0000 C 0 0 7.8081 4.9347 0.0000 O 0 0 9.0993 2.9826 0.0000 C 0 0 9.0953 1.4853 0.0000 C 0 0 7.7968 0.7401 0.0000 C 0 0 7.7936 -0.4599 0.0000 O 0 0 6.5024 1.4922 0.0000 C 0 0 5.2040 0.7471 0.0000 C 0 0 5.2042 -0.4529 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 6 1 0 13 14 2 0 14 2 1 0 10 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 3 23 24 1 0 24 25 2 0 24 26 1 0 26 19 1 0 26 27 2 0 27 15 1 0 27 28 1 0 M END > Cc1cc(O)c2C(=O)C=C(C(=O)c2c1)c3c(C)cc4C(=O)C=CC(=O)c4c3O > 28164-57-0 > EPA1 > 0 > DIOSPYRIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 374.34295 > CV3 $$$$ SciTegic02060916132D 25 29 0 0 0 0 999 V2000 -7.7933 -0.4155 0.0000 O 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -5.3945 1.2000 0.0000 O 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 3.7550 -0.5649 0.0000 N 0 0 4.7011 0.1733 0.0000 O 0 0 3.9217 -1.7533 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 2 1 0 19 20 1 0 17 21 1 0 21 7 1 0 21 22 2 0 22 10 1 0 22 14 1 0 11 23 1 0 23 24 2 0 23 25 1 0 M END > OC1C=Cc2cc3ccc4c(ccc5ccc(c2C1O)c3c45)N(=O)O > 98151-91-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 333.3374 > CV3 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -4.4400 1.8900 0.0000 C 0 0 -3.1700 2.6100 0.0000 C 0 0 -1.9000 1.8700 0.0000 C 0 0 -1.9000 0.3800 0.0000 C 0 0 -0.6300 -0.3800 0.0000 C 0 0 -0.6300 -1.8300 0.0000 C 0 0 -1.9000 -2.5400 0.0000 C 0 0 -3.1700 -1.8100 0.0000 C 0 0 -3.1700 -0.3400 0.0000 C 0 0 -4.4400 0.4200 0.0000 C 0 0 1.9000 -1.8300 0.0000 C 0 0 3.1700 -2.5400 0.0000 C 0 0 4.4400 -1.8300 0.0000 C 0 0 4.4400 -0.3800 0.0000 C 0 0 3.1700 0.3300 0.0000 C 0 0 3.1700 1.7800 0.0000 C 0 0 1.9000 2.5000 0.0000 C 0 0 0.6300 1.7800 0.0000 C 0 0 0.6300 0.3300 0.0000 C 0 0 1.9000 -0.3800 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 5 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > c1ccc2c3c(ccc2c1)c4cccc5cccc3c45 > 205-82-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 252.30928 > CV3 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 S 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 O 0 0 19.4998 0.7500 0.0000 C 0 0 20.5393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 M END > CCC=CC=CC=CC=CC=CSCC(O)CO > 127072-59-7 > CCRIS > 0 > . > VOOGD,CE, VERTEGAAL,LBJ, VAN DER STEEG,M, VAN DER GEN,A, MOHN,GR,STUCTURE, CHEMICAL REACTIVITY, AND IN VITRO MUTAGENIC ACTIVITY IN A SERIES OFFECAPENTAENE ANALOGS, MUTAT. RES. 243(3):195-9, 1990 > 0 > 0 > 0 > 0 > 266.39898 > CV5 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.8193 4.6606 0.0000 C 0 0 -4.0353 5.9336 0.0000 C 0 0 -4.7489 7.2530 0.0000 C 0 0 -6.2483 7.2947 0.0000 C 0 0 -7.0341 6.0170 0.0000 C 0 0 -6.3205 4.6976 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.4153 2.9701 0.0000 C 0 0 -8.8906 2.6991 0.0000 C 0 0 -9.3937 1.2860 0.0000 C 0 0 -8.4213 0.1438 0.0000 C 0 0 -6.9460 0.4147 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 13 20 2 0 20 21 1 0 21 11 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 M END > COc1ccc(cc1OC)c2nc(c3ccccc3)c([nH]2)c4ccccc4 > 5496-41-3 > CCRIS > 1 > . > MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000 > 0 > 0 > 0 > 0 > 356.4171 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 5.9888 -2.0397 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 6.2100 -4.1062 0.0000 O 0 0 4.0102 -3.2959 0.0000 C 0 0 3.5241 -4.3930 0.0000 O 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 S 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 2 0 M END > CC(O)C(O)C(O)C(O)C1SCCN1N=O > 92134-95-7 > CCRIS > 0 > . > UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984 > 0 > 1 > 0 > 1 > 252.28804 > CV5 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 15.3394 -1.3252 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 O 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl > 1929-73-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 321.19632 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 -3.0745 -3.2839 0.0000 C 0 0 -2.0366 -2.6817 0.0000 C 0 0 -2.0388 -1.1808 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 2.0388 -1.1808 0.0000 C 0 0 2.0370 -2.3808 0.0000 O 0 0 3.0792 -0.5827 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 1.0321 1.4782 0.0000 C 0 0 -1.0319 1.4785 0.0000 C 0 0 -0.9962 -3.2798 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 4 1 0 9 10 1 0 9 11 1 0 2 12 1 0 M END > CC(=CC1C(C(=O)O)C1(C)C)C > 10453-89-1 > CCRIS > 0 > . > SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985 > 0 > 0 > 0 > 0 > 168.23283 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 M END > Oc1c(Cl)c(Cl)cc(Cl)c1Cl > 935-95-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 231.89148 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 P 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1.2761 -0.7669 0.0000 S 0 0 1.2770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 3 9 1 0 9 10 1 0 M END > COP(=O)(NC(=O)C)SC > 30560-19-1 > CCRIS > 0 > . > HOUR,TC, CHEN,L AND LIN,JK, COMPARATIVE INVESTIGATION ON THEMUTAGENICITIES OF ORGANOPHOSPHATE, PHTHALIMIDE, PYRETHROID AND CARBAMATEINSECTICIDES BY THE AMES AND LACTAM TESTS, MUTAGENESIS 13(2):157-166 ,1998 > 1 > 0 > 0 > 1 > TRAIN > 183.16586 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 N 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > c1cnc2c(c1)ccc3ncccc23 > 230-46-6 > CCRIS > 1 > DR9803632 > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > 0 > 0 > 1 > 180.20532 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 13 14 1 0 M END > COC(=O)COc1ccc(Cl)cc1Cl > 1928-38-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 235.06402 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 14 15 1 0 15 16 1 0 15 17 2 0 17 2 1 0 17 6 1 0 M END > Oc1cccc2cc3cccc(O)c3c(O)c12 > 480-22-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 226.2274 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -5.1992 -2.9856 0.0000 C 0 0 -6.2409 -3.5813 0.0000 F 0 0 -5.1947 -1.7856 0.0000 F 0 0 -6.2361 -2.3815 0.0000 F 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 15 17 1 0 17 18 1 0 17 19 1 0 17 20 1 0 M END > OC(=O)c1cccnc1Nc2cccc(c2)C(F)(F)F > 4394-00-7 > EPA1 > 0 > DR9506388;NIFLUMAAL;NIFLUMATE;PYRIDONIF > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 282.21796 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 M END > O=NN1CCNCC1 > 5632-47-3 > EPA2 > 1 > NITROSOPN > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 115.13376 > CV4 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 5.8374 0.8178 0.0000 Br 0 0 5.0302 -0.0701 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 3 1 0 17 18 2 0 18 6 1 0 18 13 1 0 M END > BrCc1ccc2c3ccccc3c4cccc1c24 > 135294-98-3 > CCRIS > 1 > . > BALL,JC, AND YOUNG,WC, AMES ASSAY MUTAGENICITY AND ELECTRONICSTRUCTURE CALCULATIONS OF BROMOMETHYLFLUORANTHENES, CHLOROMETHYLFLUORANTHENES,AND HYDROXYMETHYLFLUORANTHENES, CHEM.-BIOL. INTERACT. 77(3):2 91-302,1991 > 0 > 1 > 0 > 1 > 295.17323 > CV3 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.3394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CC(Cl)Cl > 75-34-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 98.95916 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 9.5358 -0.7380 0.0000 O 0 0 9.0458 -1.8334 0.0000 N 0 0 9.7497 -2.8052 0.0000 O 0 0 7.5554 -1.9869 0.0000 C 0 0 6.5517 -0.8722 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 5.3382 -2.9741 0.0000 C 0 0 6.8054 -3.2859 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 14 15 2 0 6 16 2 0 16 17 1 0 17 4 2 0 M END > ON(=O)c1oc(C=NN2CCCNC2=O)cc1 > 75888-03-8 > EPA1 > 1 > FURAPYRIM > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 240.21598 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.3471 -5.8487 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 M END > COc1ccccc1C=CC=O > 1504-74-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 162.1852 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 4.0330 -4.0684 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 4 2 0 12 7 1 0 M END > CCNc1snc2ccccc12 > 703-83-3 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 1 > 178.2541 > CV1 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -1.0744 2.3697 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 17 19 1 0 19 12 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 2 1 0 22 11 1 0 M END > Cc1c2ccccc2c(C)c3c4C=CC(=O)C(=O)c4ccc13 > 70092-13-6 > CCRIS > 0 > . > FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3) :55-72, 1995 > 0 > 1 > 0 > 0 > 286.32396 > CV5 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 S 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 -4.9371 0.1435 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 11 17 1 0 17 18 2 0 18 8 1 0 M END > CC(C)NCC(O)c1ccc(NS(=O)(=O)C)cc1 > 3930-20-9 > CCRIS > 0 > SOTALOL;SOTALOHCL > OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983 > 1 > 0 > 0 > 0 > TRAIN > 272.3638 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 8.3146 -2.5273 0.0000 C 0 0 7.1146 -2.5384 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 3.3556 2.8737 0.0000 O 0 0 1.3808 3.5211 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.0907 -2.3426 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 7 1 0 18 19 1 0 M END > CCOC(=O)Cc1c(C(=O)O)c2ccccc2n1C > 75996-85-9 > CCRIS > 0 > . > LOPEZ DE CERAIN,A, GARCIA,E, GULLON,A, IGNACIO,RJ AND MONGE,A,MUTAGENIC EVALUATION OF SOME TRIAZINO INDOLES USING THE SALMONELLA/MAMMALIANMICROSOME ASSAY, MUTAGENESIS 5(4):307-311, 1990 > 0 > 0 > 0 > 0 > 261.2732 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 O 0 0 -5.2024 2.6932 0.0000 C 0 0 -2.6061 2.9986 0.0000 C 0 0 -3.6472 3.5953 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 9 14 1 0 14 15 2 0 M END > COc1ccc(cc1)C(OC(=O)C)C=C > 61691-82-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 206.23776 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -6.2513 1.3425 0.0000 C 0 0 -5.2109 0.7445 0.0000 C 0 0 -3.9122 1.4966 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 -2.6111 -0.7486 0.0000 O 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 4 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 6 1 0 M END > CC=CC1=CC2=C(C(=O)O1)C(=O)C(O)C(C)O2 > 10088-95-6 > CCRIS > 0 > . > SCHRADER,TJ CHERRY,W SOPER,K LANGLOIS,I AND VIJAY,HM, EXAMINATION OFALTERNARIA ALTERNATA MUTAGENICITY AND EFFECTS OF NITROSYLATION USING THE AMESSALMONELLA TEST, TERATOG., CARCINOG., MUTAGEN. 21(4):26 1-274, 2001 > 0 > 0 > 0 > 0 > 236.22068 > CV5 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CC(=O)C(=O)C > 431-03-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 86.08924 > CV4 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 2 0 15 16 1 0 16 17 2 0 17 5 1 0 17 18 1 0 M END > CC(=O)Nc1cc2Cc3ccccc3c2cc1Cl > 92433-40-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 257.71488 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 M END > OC(=O)C=CC(=O)O > 110-16-7 > VITIC > 0 > DEANOLMAL;MALEATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 116.07216 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 3.7889 0.0269 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 0.9024 -2.0874 0.0000 C 0 0 2.8923 -1.4292 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.8955 2.0810 0.0000 C 0 0 2.8908 1.4370 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 6 1 0 7 13 1 0 13 2 1 0 13 14 1 0 13 15 1 0 M END > CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C > 33704-61-9 > CCRIS > 0 > . > MERSCH-SUNDERMANNO,V, KEVEKORDESO,S AND JENTERO,C, LACK OFMUTAGENICITY OF POLYCYCLIC MUSK FRAGRANCES IN SALMONELLA TYPHIMURIUM, TOXICOL.IN VITRO 12(4):389-393, 1998 > 0 > 0 > 0 > 0 > 206.32388 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > ClCCCBr > 109-70-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 157.43673 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 4.1955 0.2934 0.0000 C 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8743 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 3 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CN1N(C(=O)C=C1C)c2ccccc2 > 60-80-0 > EPA1 > 0 > DICHLORAL;PHENAZONE;PHENAZOAS;PHENAZOBZ;PHENAZMAN;PHENZMEGL;PHECAFCIT;SALIPHENA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 188.22578 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -4.6859 -0.1783 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -5.0639 1.7171 0.0000 O 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -4.3822 -0.6624 0.0000 O 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 1 0 21 23 1 0 23 6 1 0 23 18 2 0 M END > CC1(O)C=Cc2cc3c(ccc4ccccc34)c5CCC1(O)c25 > 68688-84-6 > GENETOX > 1 > . > TOXICOL APPL PHARMACOL 45:629-633,1978 > 0 > 1 > 0 > 1 > 302.36641 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Cc1cc(C)cc(O)c1 > 108-68-9 > VITIC > 0 > DR0030105 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.1644 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6384 -0.9011 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.3383 1.3500 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 5 1 0 11 12 2 0 8 13 1 0 M END > CS(=O)(=O)N1N=CC(=C(Cl)C1=O)Cl > 91626-52-7 > CCRIS > 1 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 1 > 243.06786 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 9.3512 -1.2122 0.0000 C 0 0 8.6160 -2.5196 0.0000 C 0 0 7.1161 -2.5366 0.0000 C 0 0 6.3513 -1.2462 0.0000 C 0 0 7.0866 0.0613 0.0000 C 0 0 8.5865 0.0783 0.0000 C 0 0 4.8506 -1.2602 0.0000 N 0 0 4.0872 0.0320 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 9 1 0 M END > C1CCC(CC1)NSc2nc3ccccc3s2 > 95-33-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 264.40954 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.5737 -3.3991 0.0000 O 0 0 -2.5225 -2.8202 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -4.9998 1.5775 0.0000 C 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 5 16 1 0 16 17 2 0 16 18 1 0 M END > OCC1NC(Cc2c1[nH]c3ccccc23)C(=O)O > 73198-02-4 > CCRIS > 0 > . > PAPAVERGOU,E, IOANNIDES,C AND CLIFFORD,MN, THE EVALUATION IN THE AMESTEST OF THE MUTAGENICITY OF TETRAHYDRO-BETA-CARBOLINE-3-CARBOXYLIC ACIDS FROMSMOKED FOODS, FOOD ADDIT. CONTAM. 9(2):183-187, 1992 > 0 > 0 > 0 > 0 > 246.26186 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.7191 -4.5887 0.0000 C 0 0 1.0157 -3.6164 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 1.0481 1.8603 0.0000 C 0 0 -1.0480 1.8605 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 8 11 1 0 11 12 1 0 12 5 1 0 12 13 2 0 M END > COC(=O)C1=C(C)C(C)(O)OC1=O > 60971-98-4 > CCRIS > 0 > . > KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992 > 0 > 0 > 0 > 0 > 186.162 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.5206 5.8834 0.0000 O 0 0 -2.0571 7.3100 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 -0.0936 5.8834 0.0000 C 0 0 -2.9353 8.5239 0.0000 N 0 0 -2.4457 9.6194 0.0000 O 0 0 -4.1289 8.4005 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 4 15 2 0 15 16 1 0 16 2 1 0 M END > Nc1nc(C=Cc2oc(cc2)N(=O)O)cs1 > 16239-84-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 239.25105 > CV2 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 22 9 1 0 22 13 1 0 M END > CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12 > 89459-25-6 > EPA1 > 1 > NSC601316 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 293.36296 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Clc1cc(Cl)cc(Cl)c1 > 108-70-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 181.44702 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 P 0 0 3.9000 1.9500 0.0000 S 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 5.2000 0.0000 0.0000 S 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 M END > CCOP(=S)(OCC)SCCl > 24934-91-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 234.70434 > CV5 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Oc1cnc2ccccc2c1 > 580-18-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 145.15797 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 M END > CCCCCO > 71-41-0 > VITIC > 0 > PENTANOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 88.14818 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -6.3617 -1.7244 0.0000 C 0 0 -6.4140 -2.9233 0.0000 O 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 2 3 12 13 1 0 13 6 2 0 13 14 1 0 14 3 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 19 22 1 0 22 23 2 0 23 2 1 0 23 16 1 0 M END > Cc1c2ccc3C(O)C(O)C=Cc3c2nc4ccc(CO)cc14 > 160543-14-6 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 307.34317 > CV4 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 M END > Oc1ccc2[nH]ccc2c1 > 1953-54-4 > EPA1 > 0 > DR9712873 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 133.14728 > CV1 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 O 0 0 -3.9072 -2.7019 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 O 0 0 4.9326 -0.8949 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 O 0 0 3.8894 2.7017 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 4 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 18 20 2 0 20 9 1 0 20 21 1 0 21 3 1 0 21 22 2 0 M END > CCC1=C(OC)C(=O)c2c(O)c(OC)c(OC)c(O)c2C1=O > 15012-61-0 > CCRIS > 0 > . > LEBEDEV,AV LEVITSKAYA,EL TIKHONOVA,EV AND IVANOVA,MV, ANTIOXIDANTPROPERTIES, AUTOOXIDATION, AND MUTAGENIC ACTIVITY OF ECHINOCHROME A COMPAREDWITH ITS ETHERIFIED DERIVATIVE, BIOCHEMISTRY (MOSCOW, RUSS. FED.) 66(8):885-893,2001 > 0 > 0 > 0 > 1 > 308.28333 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.1984 -2.7012 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 6.2384 -0.9019 0.0000 O 0 0 3.8990 -0.7508 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6377 -2.1009 0.0000 O 0 0 2.5984 -2.7004 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CC(=O)NS(=O)(=O)c1ccc(N)cc1 > 144-80-9 > VITIC > 0 > AGSULFACE;SULFACETA;SULFACENA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 214.24159 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 6.2333 -3.6148 0.0000 C 0 0 5.1959 -3.0115 0.0000 C 0 0 6.2371 -2.4150 0.0000 C 0 0 5.2001 -1.8115 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 14 17 2 0 17 9 1 0 5 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CC(C)(C)N(CC(O)c1ccc(O)c(CO)c1)Cc2ccccc2 > 24085-03-8 > CCRIS > 1 > . > LITTLE,CA, TWEATS,DJ AND PINNEY,RJ, RELEVANCE OF PLASMIDPKM101-MEDIATED MUTAGENICITY IN BACTERIA TO GENOTOXICITY IN MAMMALIAN CELLS,MUTAGENESIS 4(5): 371-376, 1989 > 0 > 0 > 0 > 0 > 329.43328 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 O 0 0 3.8912 -5.2578 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > ON=CC(=O)Nc1ccccc1 > 1769-41-1 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y86 > 0 > 0 > 0 > 0 > 164.16132 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 Br 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC(Br)C(=O)NCc1ccccc1 > 6653-71-0 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 242.11238 > CV3 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 -3.0800 -2.6600 0.0000 C 0 0 -3.8500 -1.3300 0.0000 C 0 0 -3.0800 0.0000 0.0000 C 0 0 -3.8500 1.3300 0.0000 C 0 0 -3.0800 2.6600 0.0000 C 0 0 -1.5300 2.6600 0.0000 C 0 0 -0.7600 1.3300 0.0000 C 0 0 0.7600 1.3300 0.0000 C 0 0 1.5300 2.6600 0.0000 C 0 0 3.0800 2.6600 0.0000 C 0 0 3.8500 1.3300 0.0000 C 0 0 3.0800 0.0000 0.0000 C 0 0 3.8500 -1.3300 0.0000 C 0 0 3.0800 -2.6600 0.0000 C 0 0 1.5300 -2.6600 0.0000 C 0 0 0.7600 -1.3300 0.0000 C 0 0 -0.7600 -1.3300 0.0000 C 0 0 -1.5300 -2.6600 0.0000 C 0 0 -1.5300 0.0000 0.0000 C 0 0 1.5300 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 1 1 0 17 19 1 0 19 3 1 0 19 7 2 0 16 20 2 0 20 8 1 0 20 12 1 0 M END > c1cc2cccc3c4cccc5cccc(c(c1)c23)c45 > 198-55-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 252.30927 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 O 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Oc1c2ccccc2nc3ccccc13 > 578-95-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 195.21666 > CV5 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 N 0 0 -3.8933 -3.7570 0.0000 C 0 0 -5.1925 -3.0071 0.0000 C 0 0 -6.4915 -3.7571 0.0000 C 0 0 -7.7928 -3.0094 0.0000 N 0 0 -9.0915 -3.7617 0.0000 C 0 0 -10.1319 -3.1639 0.0000 O 0 0 -9.0893 -4.9617 0.0000 C 0 0 -6.4914 -5.2571 0.0000 C 0 0 -5.1924 -6.0071 0.0000 C 0 0 -3.8934 -5.2570 0.0000 C 0 0 -2.8541 -5.8570 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 2 0 21 22 1 0 22 23 2 0 23 14 1 0 23 24 1 0 M END > CC(=O)Nc1ccc(C)c(c1)N=Nc2cc(NC(=O)C)ccc2C > 138805-33-1 > CCRIS > 0 > . > SAYAMA,M, MORI,M, NAKADA,Y, KAGAMIMORI,S AND KOZUKA,H, METABOLISM OF2,4-DINITROTOLUENE BY SALMONELLA TYPHIMURIUM STRAINS TA98, TA98NR ANDTA98/1,8-DNP6, AND MUTAGENICITY OF THE METABOLITES OF 2,4-DINIT ROTOLUENE ANDRELATED COMPOUNDS TO STRAINS TA98 AND TA100, MUTAT. RES. 264(3):147-153,1991 > 0 > 0 > 0 > 1 > 324.37699 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -1.4997 2.3811 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 5.6022 2.4058 0.0000 O 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 2 1 0 20 11 1 0 M END > Cc1cc2C(=O)C(O)Cc2c3ccc4ccccc4c13 > 24684-56-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 262.30255 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > Nc1ccc(O)c(c1)N(=O)O > 119-34-6 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 156.13932 > CV5 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 3 0 M END > CC#N > 75-05-8 > VITIC > 0 > ACETONTRL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 41.05192 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 2.9217 3.4932 0.0000 O 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 17 5 1 0 17 18 2 0 18 8 1 0 18 13 1 0 M END > O=C1C=Cc2ccc3C=CC(=O)c4ccc1c2c34 > 2304-85-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 232.23352 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2876 -2.9981 0.0000 S 0 0 -2.3229 -3.6049 0.0000 O 0 0 -0.2446 -3.5916 0.0000 O 0 0 -1.2799 -4.1981 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 5 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 M END > Oc1ccc(c2cccnc12)S(=O)(=O)O > 84-88-8 > EPA1 > 1 > CUPROXANE;HYDROXYSP > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 225.22118 $$$$ SciTegic02060916132D 55 57 0 0 0 0 999 V2000 7.8521 -17.0052 0.0000 C 0 0 6.7138 -16.6252 0.0000 C 0 0 6.4126 -15.1549 0.0000 C 0 0 7.3106 -14.3589 0.0000 C 0 0 4.9890 -14.6797 0.0000 C 0 0 4.6862 -13.2098 0.0000 C 0 0 5.8072 -12.2118 0.0000 C 0 0 5.5044 -10.7419 0.0000 C 0 0 4.3653 -10.3643 0.0000 O 0 0 6.6233 -9.7456 0.0000 N 0 0 8.0906 -10.0575 0.0000 C 0 0 8.8406 -8.7585 0.0000 C 0 0 7.8369 -7.6438 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 3.8847 -8.2572 0.0000 O 0 0 2.8473 -7.6539 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2297 -5.4127 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.2941 -3.7520 0.0000 C 0 0 -0.0571 -3.1305 0.0000 N 0 0 -1.0612 -4.2448 0.0000 C 0 0 -0.3117 -5.5441 0.0000 C 0 0 1.1557 -5.2328 0.0000 S 0 0 3.2626 -12.7346 0.0000 O 0 0 3.0218 -11.5590 0.0000 C 0 0 3.8681 -15.6777 0.0000 N 0 0 2.7290 -15.3001 0.0000 C 0 0 4.1709 -17.1476 0.0000 C 0 0 5.3099 -17.5252 0.0000 O 0 0 3.0499 -18.1456 0.0000 C 0 0 3.3527 -19.6155 0.0000 N 0 0 2.2317 -20.6135 0.0000 C 0 0 1.0927 -20.2358 0.0000 O 0 0 2.5345 -22.0834 0.0000 C 0 0 1.4136 -23.0814 0.0000 C 0 0 1.6557 -24.2567 0.0000 C 0 0 0.2745 -22.7037 0.0000 C 0 0 3.9582 -22.5586 0.0000 N 0 0 4.1990 -23.7342 0.0000 C 0 0 4.8561 -21.7626 0.0000 C 0 0 1.6243 -17.6762 0.0000 C 0 0 0.7289 -18.4751 0.0000 C 0 0 1.3798 -16.5014 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 10 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 18 19 1 0 18 20 1 0 20 21 2 0 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 23 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 35 1 0 35 31 1 0 6 36 1 0 36 37 1 0 5 38 1 0 38 39 1 0 38 40 1 0 40 41 2 0 40 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 46 50 1 0 50 51 1 0 50 52 1 0 42 53 1 0 53 54 1 0 53 55 1 0 M END > CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc2ccccc2)c3nccs3)OC)N(C)C(=O)C(NC(=O)C(C(C)C)N(C)C)C(C)C > 110417-88-4 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y96 > 0 > 0 > 0 > 0 > 785.09092 > CV2 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5987 1.5004 0.0000 N 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 C 0 0 -4.1898 -0.2984 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 6 1 0 11 12 2 0 5 13 1 0 13 14 1 0 13 15 2 0 15 2 1 0 15 16 1 0 M END > Clc1ccc(N2C(=O)CCC2=O)c(Cl)c1Cl > 112368-27-1 > CCRIS > 0 > . > RASHID,KA, ARJMAND,M, SANDERMANN,H AND MUMMA,RO, MUTAGENICITY OFCHLOROANILINE/LIGNIN METABOLITES IN THE SALMONELLA/MICROSOME ASSAY, J. ENVIRON.SCI. HEALTH, PART B B22(6):721-729, 1987 > 0 > 0 > 0 > 0 > 278.51914 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -3.6812 1.7308 0.0000 Cl 0 0 -2.6437 1.1277 0.0000 C 0 0 -2.6437 -0.3882 0.0000 C 0 0 -1.3126 -1.1462 0.0000 C 0 0 0.0000 -0.3882 0.0000 C 0 0 0.0000 1.1277 0.0000 C 0 0 -1.3126 1.8857 0.0000 C 0 0 0.9429 2.0521 0.0000 C 0 0 2.4219 1.7563 0.0000 N 0 0 3.0874 0.3143 0.0000 C 0 0 2.3849 -1.0353 0.0000 C 0 0 3.1059 -2.4034 0.0000 N 0 0 2.0706 -3.4942 0.0000 N 0 0 0.6840 -2.8471 0.0000 C 0 0 0.8689 -1.3311 0.0000 N 0 0 0.5151 3.4906 0.0000 C 0 0 1.5708 4.5587 0.0000 C 0 0 1.1747 6.0055 0.0000 C 0 0 -0.2763 6.3858 0.0000 C 0 0 -1.3312 5.3194 0.0000 C 0 0 -0.9351 3.8727 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 5 1 0 15 11 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > Clc1ccc2c(c1)C(=NCc3nncn23)c4ccccc4 > 29975-16-4 > CCRIS > 0 > ESTAZOLAM > WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987 > 0 > 0 > 0 > 0 > 294.73834 > CV3 $$$$ SciTegic02060916132D 24 23 0 0 0 0 999 V2000 12.9999 -1.2000 0.0000 N 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 7.8039 2.9994 0.0000 S 0 0 7.8069 4.5002 0.0000 C 0 0 9.1078 5.2488 0.0000 C 0 0 9.1102 6.4488 0.0000 Cl 0 0 6.7688 5.1020 0.0000 Cl 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.3393 0.1503 0.0000 O 0 0 14.2999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 11 14 1 0 8 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 2 22 1 0 22 23 2 0 22 24 1 0 M END > NC(CCC(=O)NC(CSC(=CCl)Cl)C(=O)NCC(=O)O)C(=O)O > 96614-59-4 > CCRIS > 1 > . > VAMVAKAS,S, ELFARRA,AA, DEKANT,W, HENSCHLER,D AND ANDERS,MW,MUTAGENICITY OF AMINO ACID AND GLUTATHIONE S-CONJUGATES IN THE AMES TEST, MUTAT.RES. 206(1): 83-90, 1988 > 0 > 0 > 0 > 0 > 402.25087 > CV4 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 14.0386 -0.8781 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 13.0023 -2.6796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 19 20 1 0 M END > CC(C)CCCCCOC(=O)Cc1ccc(Cl)cc1Cl > 25168-26-7 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 317.25068 > CV1 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.3408 -4.2142 0.0000 C 0 0 1.8408 -4.2089 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 1 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > C(C1CO1)c2ccccc2 > 4436-24-2 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 134.1751 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 6.5000 1.9500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 5 8 1 0 2 9 1 0 9 10 2 0 9 11 1 0 M END > NC(CSC(=CCl)Cl)C(=O)O > NOCAS_M123 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 216.08558 > CV3 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6103 -7.1988 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 M END > C=CCOC(=O)c1ccccc1C(=O)OCC=C > 131-17-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 246.25856 > TRAIN $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 6 1 0 M END > CCC(=O)Nc1ccc(Cl)c(Cl)c1 > 709-98-8 > EPA1 > 0 > PROPANIL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 1 > 0 > 218.07986 > TRAIN $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -2.5134 -2.7038 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 9 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > Cc1cccc2ccc3c4ccccc4ccc3c12 > 3351-30-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -0.1779 -3.7398 0.0000 C 0 0 1.0157 -3.6164 0.0000 C 0 0 1.7191 -4.5887 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 C 0 0 -1.3071 5.0236 0.0000 C 0 0 -2.5206 5.8834 0.0000 O 0 0 -2.0571 7.3100 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 -0.0936 5.8834 0.0000 C 0 0 -2.9353 8.5239 0.0000 N 0 0 -2.4457 9.6194 0.0000 O 0 0 -4.1289 8.4005 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 7 18 2 0 18 19 1 0 19 5 1 0 M END > CC(=O)Nc1nc(C=Cc2oc(cc2)N(=O)O)cs1 > 7350-43-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 281.28774 > CV2 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 N 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > NC(=O)Cc1cccc2ccccc12 > 86-86-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 185.22184 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.2781 -3.8165 0.0000 C 0 0 1.8565 -5.2005 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 4.2537 -4.1987 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 3.9258 -6.7752 0.0000 N 0 0 5.1163 -6.9263 0.0000 O 0 0 3.2000 -7.7307 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 6 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 17 19 1 0 M END > Nc1ncnc2c1ncn2c3ccc(cc3)N(=O)O > 21314-05-6 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 258.23609 > CV4 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.6405 -3.2863 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 4 1 0 9 10 1 0 5 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 11 1 0 M END > Cc1cc2c(nc(N)n2C)c3nccnc13 > 146177-57-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 213.23853 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 7 1 0 M END > CN(C)C(=O)Nc1ccc(C)c(Cl)c1 > 15545-48-9 > CCRIS > 0 > CHLORTOLU > RAMLJAK,S HACKENBERGER,BK SMITAL,T AND BRITVIC,S, EVALUATION OF THEGENOTOXIC AND CYTOCHROME P450 MONOOXYGENASE-INHIBITORY POTENTIAL OF DICURAN ONPROCARYOTIC AND > 0 > 0 > 0 > 0 > 212.67602 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -6.2768 1.4542 0.0000 O 0 0 -5.2400 0.8500 0.0000 C 0 0 -5.2400 -0.9600 0.0000 C 0 0 -4.0100 -1.6600 0.0000 C 0 0 -2.8200 -0.9500 0.0000 C 0 0 -1.6200 -1.6600 0.0000 C 0 0 -0.4200 -0.9500 0.0000 C 0 0 -0.4400 0.8600 0.0000 C 0 0 -1.6400 1.5400 0.0000 C 0 0 -2.8200 0.8500 0.0000 C 0 0 -4.0400 1.5300 0.0000 C 0 0 -4.0442 2.7300 0.0000 O 0 0 0.9300 1.1400 0.0000 C 0 0 1.6300 2.3600 0.0000 C 0 0 3.0300 2.3300 0.0000 C 0 0 3.7200 1.1200 0.0000 C 0 0 3.0200 0.0000 0.0000 C 0 0 3.7100 -1.2800 0.0000 C 0 0 2.9900 -2.4800 0.0000 C 0 0 1.6100 -2.4500 0.0000 C 0 0 0.9200 -1.2600 0.0000 C 0 0 1.6200 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 2 1 0 11 12 1 0 8 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 7 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > OC1C=Cc2cc3c(cc2C1O)c4cccc5cccc3c45 > NOCAS_M219 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 286.32396 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 C 0 0 2.6000 0.0000 0.0000 Si 0 0 1.5608 -0.6002 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 2 6 1 0 6 7 2 0 M END > C[Si](C)(CCl)C=C > 16709-86-7 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y90 > 0 > -1 > 0 > 1 > 134.67934 > CV3 $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 1.2990 3.7500 0.0000 C 0 0 1.2990 5.2500 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > O1C2C1c3c4ccccc4cc5ccc6cccc2c6c35 > 60448-19-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 268.30867 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 2 1 0 M END > Cc1cccc(NO)c1 > 620-25-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 123.15246 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 13 2 0 13 4 1 0 M END > CCNc1nc(Cl)nc(NCC)n1 > 122-34-9 > EPA1 > 0 > SIMAZINE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 201.65667 > CV3 $$$$ SciTegic02060916132D 15 18 0 0 0 0 999 V2000 4.6300 1.1900 0.0000 C 0 0 3.3000 1.9700 0.0000 C 0 0 1.9700 1.1900 0.0000 C 0 0 0.6400 1.9700 0.0000 C 0 0 -0.7200 1.1900 0.0000 C 0 0 -0.7200 -0.2800 0.0000 C 0 0 -2.0400 -1.0700 0.0000 C 0 0 -2.0400 -2.6400 0.0000 C 0 0 -0.7200 -3.3500 0.0000 C 0 0 0.6400 -2.6400 0.0000 C 0 0 0.6400 -1.0700 0.0000 C 0 0 1.9700 -0.3600 0.0000 C 0 0 1.9700 -1.8500 0.0000 O 0 0 3.3000 -1.0700 0.0000 C 0 0 4.6300 -0.2800 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 3 1 0 12 13 1 0 13 14 1 0 14 12 1 0 14 15 1 0 15 1 1 0 M END > C1CC2CCc3ccccc3C24OC4C1 > 121958-18-7 > CCRIS > 0 > . > CROTTI,P, DI BUSSOLO,V, BENETTI,D, LONGO,V AND GERVASI,PG,MUTAGENICITY OF HEXAHYDROPHENANTHRENES AND THEIR OXIRANE DERIVATIVES, J.ENVIRON. PATHOL., TOXICOL. ONCOL. 13(4):221-226, 1994 > 0 > 0 > 0 > 1 > 200.27624 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CNC(=O)Oc1ccccc1 > 1943-79-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 151.16256 > CV5 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -2.1321 -5.3933 0.0000 O 0 0 -1.3206 -4.5093 0.0000 C 0 0 0.1436 -4.8351 0.0000 C 0 0 1.1579 -3.7301 0.0000 C 0 0 0.7080 -2.2991 0.0000 C 0 0 -0.7562 -1.9732 0.0000 C 0 0 -1.7705 -3.0783 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 3.1750 -1.4834 0.0000 C 0 0 3.6670 -2.9004 0.0000 C 0 0 5.1402 -3.1828 0.0000 C 0 0 6.1214 -2.0481 0.0000 C 0 0 7.2999 -2.2740 0.0000 O 0 0 5.6293 -0.6311 0.0000 C 0 0 4.1561 -0.3488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 18 1 0 M END > Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 > 77-09-8 > VITIC > 0 > PHENOLPHT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 318.32276 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 F 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 F 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Fc1c(F)c(Cl)c(F)c(Cl)c1F > 1198-61-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 218.96381 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Nc1ccc(C=C)cc1 > 1520-21-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 119.16376 > CV2 $$$$ SciTegic02060916132D 44 49 0 0 0 0 999 V2000 3.6222 5.3315 0.0000 C 0 0 4.4331 4.4469 0.0000 O 0 0 3.9833 3.0154 0.0000 C 0 0 5.0132 1.8986 0.0000 C 0 0 4.5417 0.4715 0.0000 C 0 0 3.0650 0.1365 0.0000 C 0 0 2.6183 -1.2781 0.0000 C 0 0 1.1416 -1.6132 0.0000 N 0 0 0.6949 -3.0154 0.0000 C 0 0 -0.7818 -3.3504 0.0000 C 0 0 -1.7993 -2.2336 0.0000 C 0 0 -1.3402 -0.8190 0.0000 C 0 0 -2.5314 0.0372 0.0000 N 0 0 -3.7475 -0.7942 0.0000 C 0 0 -5.1993 -0.4964 0.0000 C 0 0 -6.2169 -1.5635 0.0000 C 0 0 -7.6733 -1.2007 0.0000 O 0 0 -8.5074 -2.0635 0.0000 C 0 0 -5.7950 -3.0154 0.0000 C 0 0 -4.3183 -3.3504 0.0000 C 0 0 -3.2884 -2.2336 0.0000 C 0 0 0.1365 -0.5088 0.0000 C 0 0 0.5708 0.9059 0.0000 C 0 0 2.0599 1.2533 0.0000 C 0 0 2.4818 2.6803 0.0000 C 0 0 1.4500 3.7698 0.0000 C 0 0 0.2830 3.4903 0.0000 O 0 0 1.8766 5.2087 0.0000 O 0 0 1.0513 6.0799 0.0000 C 0 0 6.4814 2.2084 0.0000 O 0 0 7.4846 1.0922 0.0000 C 0 0 7.1125 -0.0486 0.0000 O 0 0 8.9531 1.4020 0.0000 C 0 0 9.9575 0.2879 0.0000 C 0 0 11.4246 0.6005 0.0000 C 0 0 12.4271 -0.5164 0.0000 O 0 0 12.0553 -1.6573 0.0000 C 0 0 11.8873 2.0273 0.0000 C 0 0 13.3546 2.3432 0.0000 O 0 0 13.7232 3.4852 0.0000 C 0 0 10.8831 3.1415 0.0000 C 0 0 11.3432 4.5701 0.0000 O 0 0 10.5385 5.4603 0.0000 C 0 0 9.4160 2.8289 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 14 1 0 12 22 1 0 22 8 1 0 22 23 1 0 23 24 1 0 24 6 1 0 24 25 1 0 25 3 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 4 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 2 0 34 35 1 0 35 36 1 0 36 37 1 0 35 38 2 0 38 39 1 0 39 40 1 0 38 41 1 0 41 42 1 0 42 43 1 0 41 44 2 0 44 33 1 0 M END > COC1C(CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6 > 50-55-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 608.67869 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 F 0 0 0.2609 1.3502 0.0000 F 0 0 1.3000 1.9500 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 F 0 0 4.9391 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 2 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > OC(C(F)(F)F)C(F)(F)F > 920-66-1 > VITIC > 0 > HEXFISOPR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 168.03779 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -6.1869 7.2270 0.0000 O 0 0 -6.1876 6.0270 0.0000 N 0 0 -7.2274 5.4279 0.0000 O 0 0 -4.8881 5.2761 0.0000 C 0 0 -3.5873 6.0231 0.0000 C 0 0 -2.2900 5.2700 0.0000 C 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.1852 -2.6281 0.0000 C 0 0 1.2781 -3.8165 0.0000 C 0 0 1.8565 -5.2005 0.0000 C 0 0 3.3443 -5.3916 0.0000 C 0 0 4.2537 -4.1987 0.0000 C 0 0 3.6753 -2.8147 0.0000 C 0 0 3.9258 -6.7752 0.0000 N 0 0 5.1163 -6.9263 0.0000 O 0 0 3.2000 -7.7307 0.0000 O 0 0 -3.5944 3.0231 0.0000 C 0 0 -4.8917 3.7761 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 13 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 2 0 24 26 1 0 7 27 1 0 27 28 2 0 28 4 1 0 M END > ON(=O)c1ccc(Nc2ncnc3c2ncn3c4ccc(cc4)N(=O)O)cc1 > 136112-72-6 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 381.34549 > CV1 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 5.2000 -1.2000 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 3.8760 -0.7669 0.0000 C 0 0 3.8773 -2.2677 0.0000 O 0 0 2.5786 -3.0200 0.0000 N 0 0 2.5796 -4.2200 0.0000 O 0 0 1.5387 -2.4212 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 2 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > CC(CON(=O)O)(CON(=O)O)CON(=O)O > 3032-55-1 > CCRIS > 0 > . > SANO,SK AND KORTE,DW, MUTAGENIC POTENTIAL OF TRIMETHYLOLETHANETRINITRATE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITY TEST, GOV.REP. ANNOUNCE. INDEX (U.S) 89(6):ABSTR. NO. 914,197, 1989 > 0 > 1 > 0 > 0 > 261.1873 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -0.2420 5.3915 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 16 1 0 M END > Cc1cccc(C)c1N=Nc2c(O)ccc3ccccc23 > 27969-93-3 > CCRIS > 0 > . > HAYAKAWA,Y, MIYAGOSHI,M AND NAGAYAMA,T, HYGIENIC STUDIES OF COAL TARDYES USED IN DRUGS AND COSMETICS. II. STRUCTURAL ISOMERS OF RED NO. 505, EISEIKAGAKU 30(4):211-215, 1984 > 0 > 0 > 0 > 1 > 276.33243 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 4 1 0 10 11 1 0 M END > CC=CC1OC(=O)C=CC1O > 28921-94-0 > CCRIS > 0 > . > KRIVOBOK,S, THOMASSON,F, SEIGLE-MURANDI,F, STEIMAN,R ANDBOTTEX-GAUTHIER,C, 6-ALLYL-5,6-DIHYDRO-5-HYDROXYPYRAN-2-ONE, A LACTONE PRODUCEDBY A NEW DRECHSLERA SPECIES: SPECIFIED 1H AND 13C NMR ASSIGNMENTS , MUTAGENIC ANDIMMUNOMODULATING TESTINGS, PHARMAZIE 49(8):605-607, 1994 > 0 > 0 > 0 > 0 > 154.16319 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 7 13 1 0 13 14 2 0 13 15 1 0 M END > OC(=O)c1ccc(cc1N(=O)O)N(=O)O > 610-30-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 216.14822 > CV2 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 S 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 S 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1CSCSC1 > 505-23-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 120.23632 > CV4 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 -3.5087 -5.3505 0.0000 C 0 0 -2.3378 -5.6128 0.0000 N 0 0 -1.9799 -6.7582 0.0000 C 0 0 -1.3206 -4.5093 0.0000 C 0 0 0.1436 -4.8351 0.0000 C 0 0 1.1579 -3.7301 0.0000 C 0 0 0.7080 -2.2991 0.0000 C 0 0 -0.7562 -1.9732 0.0000 C 0 0 -1.7705 -3.0783 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 -3.6217 1.4865 0.0000 N 0 0 -4.6560 0.8780 0.0000 C 0 0 -3.6319 2.6865 0.0000 C 0 0 3.1750 -1.4834 0.0000 C 0 0 3.6670 -2.9004 0.0000 C 0 0 5.1402 -3.1828 0.0000 C 0 0 6.1214 -2.0481 0.0000 C 0 0 5.6293 -0.6311 0.0000 C 0 0 4.1561 -0.3488 0.0000 C 0 0 7.5959 -2.3276 0.0000 N 0 0 8.3795 -1.4188 0.0000 C 0 0 7.9915 -3.4605 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 16 20 1 0 20 21 1 0 20 22 1 0 10 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 26 29 1 0 29 30 1 0 29 31 1 0 M END > CN(C)c1ccc(cc1)C2(OC(=O)c3cc(ccc23)N(C)C)c4ccc(cc4)N(C)C > 1552-42-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 415.52736 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 0.7217 2.7914 0.0000 O 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 -2.0045 1.2999 0.0000 C 0 0 -2.8792 0.0850 0.0000 C 0 0 -2.0045 -1.1298 0.0000 O 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 C 0 0 1.9924 0.8382 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > Oc1c2ccoc2nc3ccccc13 > 530-52-9 > CCRIS > 0 > . > KLIER,B AND SCHIMMER,O, MICROSOMAL METABOLISM OF DICTAMNINE:IDENTIFICATION OF METABOLITES AND EVALUATION OF THEIR MUTAGENICITY IN SALMONELLATYPHIMURIUM: MUTAGENESIS 14(2):181-185, 1999 > 0 > 1 > 0 > 0 > 185.17878 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -4.9082 8.1170 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -2.8300 8.1079 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 C 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 16 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CN(C)CCNC(=O)c1cccc2ccc(nc12)c3ccccc3 > 107027-12-3 > EPA1 > 1 > NSC608506 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 319.40024 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5225 -2.8202 0.0000 N 0 0 -3.5737 -3.3991 0.0000 O 0 0 -1.4959 -3.4415 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > Nc1ccc2c3ccccc3[nH]c2c1N(=O)O > 158321-20-1 > CCRIS > 1 > . > ANDRE,V, BOISSART,C, SICHEL,F, GAUDUCHON,P, LE TALAEER,JY,LANCELOT,JC, ROBBA,M, MERCIER,C, CHEMTOB,S, RAOULT,E AND TALLEC,A, MUTAGENICITYOF NITRO- AND AMINO-SUBSTITUTED CARBAZOLES IN SALMONELLA TYPHIM URIUM. II.ORTHO-AMINONITRO DERIVATIVES OF 9H-CARBAZOLE, MUTAT. RES. 345(1,2):11-25,1995 > 0 > 1 > 0 > 0 > 229.23464 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 S 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1895 -7.5109 0.0000 C 0 0 6.4885 -8.2610 0.0000 C 0 0 7.7875 -7.5110 0.0000 C 0 0 7.7876 -6.0110 0.0000 C 0 0 6.4885 -5.2610 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 1 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > C(CSc1ccccc1)Sc2ccccc2 > 622-20-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 246.39096 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 7.4488 -4.1126 0.0000 C 0 0 6.2556 -4.2405 0.0000 C 0 0 5.5083 -5.5411 0.0000 O 0 0 4.0404 -5.2322 0.0000 N 0 0 3.8995 -3.7516 0.0000 C 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6378 -0.9001 0.0000 O 0 0 3.6383 -2.0999 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 5.2496 -3.1278 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 5 17 1 0 17 2 2 0 M END > Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1 > 723-46-6 > VITIC > 0 > SULFAMXNA;SULMETOXA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 253.27764 > CV2 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.8758 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5545 9.7561 0.0000 S 0 0 -3.5898 10.3629 0.0000 O 0 0 -1.5116 10.3496 0.0000 O 0 0 -2.5468 10.9560 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9106 -1.4992 0.0000 S 0 0 -3.9112 -2.6992 0.0000 O 0 0 -4.9497 -0.8990 0.0000 O 0 0 -4.9500 -2.0989 0.0000 O 0 0 3.8926 -1.4991 0.0000 S 0 0 4.9322 -0.8997 0.0000 O 0 0 3.8923 -2.6991 0.0000 O 0 0 4.9316 -2.0996 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 3 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 23 2 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 19 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 M END > Oc1c(N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3cc1S(=O)(=O)O)S(=O)(=O)O > 50880-65-4 > CCRIS > 1 > . > GLATT,H, PIEE,A, PAULY,K, STEINBRECHER,T, SCHRODE,R, OESCH,F ANDSEIDEL,A, FJORD- AND BAY-REGION DIOL-EPOXIDES INVESTIGATED FOR STABILITY, SOSINDUCTION IN ESCHERICHIA COLI, AND MUTAGENICITY IN SALMONEL LA TYPHIMURIUM ANDMAMMALIAN CELLS,CANCER RES. 51(6):1659-1667, 1991 > 0 > 0 > 0 > 0 > 488.46887 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > ON(=O)c1ccc2[nH]ncc2c1 > 5401-94-5 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y92 > 0 > 1 > 0 > 0 > 165.14937 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 0.2688 -5.6717 0.0000 Cl 0 0 1.3070 -5.0699 0.0000 C 0 0 2.3471 -5.6684 0.0000 O 0 0 1.3039 -3.5691 0.0000 O 0 0 0.0031 -2.8205 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 6 1 0 18 13 1 0 M END > ClC(=O)OCC1c2ccccc2c3ccccc13 > 28920-43-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 258.69964 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 -2.3382 -5.8500 0.0000 O 0 0 0.0000 -6.0000 0.0000 C 0 0 0.0000 -7.2000 0.0000 O 0 0 1.2991 -5.2500 0.0000 C 0 0 2.5927 -4.5000 0.0000 O 0 0 1.2991 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 18 1 0 20 21 1 0 21 13 1 0 21 22 2 0 22 2 1 0 22 10 1 0 M END > Cc1cc2ccccc2c3ccc4C(O)C(O)C5OC5c4c13 > 81851-68-5 > CCRIS > 1 > . > AMIN,S, HUIE,K, HECHT,SS AND HARVEY,RG, SYNTHESIS OF6-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES AND COMPARISON OF THEIR MUTAGENICITY TO5-METHYLCHRYSENE-1,2-DIOL-3,4-EPOXIDES, CARCINOGENESIS 7(12):2067-2070 ,1986 > 0 > 1 > 0 > 1 > 292.32853 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1873 -7.5117 0.0000 N 0 0 6.2253 -8.1139 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 2 14 1 0 14 15 2 0 M END > CN(CCCC(O)c1cccnc1)N=O > 76014-81-8 > CCRIS > 1 > . > BROWN,B AVALOS,J LEE,C AND DOOLITTLE,D, THE EFFECT OF TOBACCO SMOKE,NICOTINE, AND COTININE ON THE MUTAGENICITY OF4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANOL (NNAL), MUTAT. RES.494(1-2):21-29, 2001 > 0 > 1 > 0 > 1 > 209.24499 > CV2 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 Br 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.3560 -1.3452 0.0000 Br 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9991 -2.7132 0.0000 Br 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.3215 1.3677 0.0000 N 0 0 7.1507 2.5724 0.0000 C 0 0 6.7511 3.7039 0.0000 O 0 0 8.5820 2.1467 0.0000 C 0 0 9.8601 2.9396 0.0000 C 0 0 9.8311 4.1393 0.0000 Br 0 0 11.1886 2.2018 0.0000 C 0 0 12.2163 2.8213 0.0000 Br 0 0 11.2202 0.7071 0.0000 C 0 0 12.2732 0.1315 0.0000 Br 0 0 9.9240 -0.0862 0.0000 C 0 0 9.9456 -1.2860 0.0000 Br 0 0 8.6136 0.6520 0.0000 C 0 0 7.2015 0.1663 0.0000 C 0 0 6.8426 -0.9788 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 22 1 0 21 23 1 0 23 24 1 0 23 25 2 0 25 16 1 0 25 26 1 0 26 13 1 0 26 27 2 0 10 28 1 0 28 29 2 0 28 30 1 0 30 7 1 0 30 31 2 0 31 2 1 0 31 32 1 0 M END > Brc1c(Br)c(Br)c2C(=O)N(CCN3C(=O)c4c(Br)c(Br)c(Br)c(Br)c4C3=O)C(=O)c2c1Br > 32588-76-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 951.46736 $$$$ SciTegic02060916132D 34 38 0 0 0 0 999 V2000 0.9974 1.4989 0.0000 C 0 0 1.1042 0.3036 0.0000 C 0 0 2.2911 0.9937 0.0000 C 0 0 3.4781 0.3036 0.0000 C 0 0 3.4781 -1.0765 0.0000 C 0 0 2.2911 -1.6838 0.0000 C 0 0 1.7794 -2.7692 0.0000 C 0 0 1.1042 -1.0765 0.0000 C 0 0 0.0000 -1.7666 0.0000 C 0 0 -1.2698 -1.0765 0.0000 C 0 0 -1.2698 0.3036 0.0000 C 0 0 -2.7880 -0.4969 0.0000 C 0 0 -4.1130 1.5458 0.0000 C 0 0 -5.2255 1.9956 0.0000 C 0 0 -2.5672 2.4015 0.0000 C 0 0 -1.2698 3.0916 0.0000 C 0 0 0.0000 2.4015 0.0000 C 0 0 0.0000 0.9937 0.0000 C 0 0 -2.5672 0.9937 0.0000 C 0 0 -3.9126 3.0581 0.0000 O 0 0 -4.0265 4.5546 0.0000 C 0 0 -2.7828 5.3934 0.0000 O 0 0 -2.8875 6.8897 0.0000 C 0 0 -1.6416 7.7265 0.0000 C 0 0 -0.5638 7.1991 0.0000 O 0 0 -4.2358 7.5472 0.0000 C 0 0 -4.3196 8.7442 0.0000 O 0 0 -5.4793 6.7082 0.0000 C 0 0 -6.5579 7.2342 0.0000 O 0 0 -5.3745 5.2119 0.0000 C 0 0 -6.3693 4.5408 0.0000 O 0 0 3.8707 -1.7523 0.0000 C 0 0 4.4595 -0.7066 0.0000 O 0 0 4.4823 -2.7848 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 2 1 0 18 11 1 0 15 19 1 0 19 11 1 0 15 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 28 30 1 0 30 21 1 0 30 31 1 0 6 32 1 0 32 33 2 0 32 34 1 0 M END > CC12CCCC(C)(C1CCC34CC(=C)C(CCC23)(C4)OC5OC(CO)C(O)C(O)C5O)C(=O)O > 60129-60-4 > CCRIS > 1 > . > PEZZUTO,JM, NANAYAKKARA,NPD, COMPADRE,CM, SWANSON,SM, KINGHORN,AD,GUENTHNER,TM, SPARNINS,VL AND LAM,LKT, CHARACTERIZATION OF BACTERIALMUTAGENICITY MEDIATED BY 13-HYDROXY-ENT-KAURENOIC ACID (STEVIOL) A ND SEVERALSTRUCTURALLY-RELATED DERIVATIVES AND EVALUATION OF POTENTIAL TO INDUCEGLUTATHIONE S-TRANSFERASE IN MICE, MUTAT. RES. 169(3):93-103, 1986 > 0 > 0 > 0 > 0 > 480.59099 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 4 10 1 0 10 11 2 0 M END > CC1CN(CCN1N=O)N=O > 55556-94-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 158.1585 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 M END > c1ccncc1 > 110-86-1 > VITIC > 0 > PK-104P;DR9802432;SKF-40539 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 79.0999 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 M END > ClCCBr > 107-04-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 143.41016 $$$$ SciTegic02060916132D 24 30 0 0 0 0 999 V2000 0.8200 -3.9800 0.0000 C 0 0 2.2500 -3.3900 0.0000 C 0 0 2.4500 -1.8500 0.0000 C 0 0 3.8700 -1.2500 0.0000 C 0 0 4.0500 0.2400 0.0000 C 0 0 2.8400 1.1800 0.0000 C 0 0 3.0300 2.7100 0.0000 C 0 0 1.7900 3.6500 0.0000 C 0 0 0.3700 3.0500 0.0000 C 0 0 -0.8200 3.9800 0.0000 C 0 0 -2.2500 3.3900 0.0000 C 0 0 -2.4500 1.8500 0.0000 C 0 0 -3.8700 1.2500 0.0000 C 0 0 -4.0500 -0.2400 0.0000 C 0 0 -2.8400 -1.1800 0.0000 C 0 0 -3.0300 -2.7100 0.0000 C 0 0 -1.7900 -3.6500 0.0000 C 0 0 -0.3700 -3.0500 0.0000 C 0 0 -0.1800 -1.5100 0.0000 C 0 0 -1.4100 -0.5700 0.0000 C 0 0 -1.2100 0.9100 0.0000 C 0 0 0.1800 1.5100 0.0000 C 0 0 1.4100 0.5700 0.0000 C 0 0 1.2100 -0.9100 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 1 1 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 12 1 0 21 22 2 0 22 9 1 0 22 23 1 0 23 6 1 0 23 24 2 0 24 3 1 0 24 19 1 0 M END > c1cc2ccc3ccc4ccc5ccc6ccc1c7c6c5c4c3c27 > 191-07-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.35207 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 6 13 1 0 13 14 2 0 13 15 1 0 M END > ON(=O)c1cc(cc(c1)N(=O)O)C(=O)Cl > 99-33-2 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 234.59388 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3440 -4.3479 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 3 0 M END > ON(=O)c1ccccc1CC#N > 610-66-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 164.16132 > CV5 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 C 0 0 3.8889 -6.4578 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 O 0 0 -1.5548 -3.6021 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 14 19 2 0 19 9 1 0 M END > CC(C)(C)NCC(O)c1ccc(O)c(NC(=O)N)c1 > 34866-46-1 > CCRIS > 0 > CARBUTERO;CARBUTHCL > HUSSAIN,SS, AL-DAKAN,AA, ABOUL-ENEIN,HY AND HANNAN,MA, DNA STRANDBREAKS AND MUTATIONS CAUSED BY PENBUTOLOL, A BETA BLOCKER, MUTAT. RES.204(4):675-682, 1988 > 0 > 0 > 0 > 0 > 267.32414 > CV4 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 3.9000 1.9500 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 M END > CC(CCO)CCC=C(C)C > 106-22-9 > CCRIS > 0 > CITRONEOL > KONO,M, YOSHIDA,Y, ITAYA,Y, SHIMOBO,K, YOSHIKAWA,K, TERASHITA,T ANDSHISHIYAMA,J, ANTIMICROBIAL ACTIVITY AND MUTAGENICITY OF ALLYL ISOTHIOCYANATESAND SEVERAL ESSENTIAL OILS FROM SPICES, KINKI DAIGAKU N OGAKUBU KIYO 28:11-19,1995 > 1 > 0 > 0 > 0 > TRAIN > 156.2652 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 7 1 0 18 19 2 0 19 3 1 0 19 20 1 0 M END > OCc1c(O)cc2C(=O)c3ccccc3C(=O)c2c1O > 478-08-0 > EPA1 > 1 > LUCIDIN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 270.2369 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CCOC(=O)C > 141-78-6 > VITIC > 0 > ETACETATE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 88.10512 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 3.8969 2.2508 0.0000 N 0 0 2.8568 2.8494 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > CC(C)CN(N=O)C(=N)NN(=O)O > 5461-85-8 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 191.18841 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0330 -4.0684 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 5 1 0 13 8 1 0 M END > OC(=O)Cc1c[nH]c2ccccc12 > 87-51-4 > EPA1 > 0 > INDOLEACE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 175.18396 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 2 1 0 8 9 2 0 M END > ClC1=CC(=O)C=CC1=O > 695-99-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 142.53982 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 7 10 1 0 10 11 2 0 11 4 1 0 M END > ON(=O)c1ccc(CCl)cc1 > 100-14-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 173.59692 > CV5 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 3 0 M END > CCC#N > 107-12-0 > VITIC > 0 > PROPIONIT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 55.0785 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 5.3017 2.7941 0.0000 C 0 0 4.6981 3.8312 0.0000 C 0 0 5.2947 4.8724 0.0000 O 0 0 3.1973 3.8254 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -1.9251 -3.5874 0.0000 C 0 0 -3.2167 -4.3517 0.0000 C 0 0 -3.2047 -5.5516 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 12 16 1 0 16 8 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 7 2 0 19 20 1 0 20 5 1 0 M END > CC(=O)Nc1nc2C3=CCCN(CC=C)C3CCc2s1 > 153260-26-5 > CCRIS > 0 > . > JAEN,JC, KROPKO,ML, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,ASSESSMENT OF MUTAGENIC POTENTIAL IN A SERIES OF COMPOUNDS STRUCTURALLY RELATEDTO 2-AMINO-3-METHYLIMIDAZO[4,5-F]QUINOLINE (IQ), EUR. J. M ED. CHEM. 28(7-8):547-553, 1993 > 0 > 0 > 0 > 1 > 289.39586 > CV5 $$$$ SciTegic02060916132D 8 9 0 0 0 0 999 V2000 2.1500 0.0000 0.0000 O 0 0 1.4700 1.3800 0.0000 C 0 0 0.0000 1.7200 0.0000 C 0 0 -1.2300 0.7500 0.0000 C 0 0 -2.5700 0.0000 0.0000 O 0 0 -1.2300 -0.7500 0.0000 C 0 0 0.0000 -1.7200 0.0000 C 0 0 1.4700 -1.3800 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 2 3 8 1 1 0 M END > O1C=CC2OC2C=C1 > 52748-31-9 > CCRIS > 0 > . > STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE A ND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996 > 0 > 0 > 0 > 1 > 110.11064 > CV3 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2c3ncccc3ccc12 > 147293-13-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 198.2239 > CV3 $$$$ SciTegic02060916132D 46 51 0 0 0 0 999 V2000 3.6222 5.3315 0.0000 C 0 0 4.4331 4.4469 0.0000 O 0 0 3.9833 3.0154 0.0000 C 0 0 5.0132 1.8986 0.0000 C 0 0 4.5417 0.4715 0.0000 C 0 0 3.0650 0.1365 0.0000 C 0 0 2.6183 -1.2781 0.0000 C 0 0 1.1416 -1.6132 0.0000 N 0 0 0.6949 -3.0154 0.0000 C 0 0 -0.7818 -3.3504 0.0000 C 0 0 -1.7993 -2.2336 0.0000 C 0 0 -1.3402 -0.8190 0.0000 C 0 0 -2.5314 0.0372 0.0000 N 0 0 -3.7475 -0.7942 0.0000 C 0 0 -5.1993 -0.4964 0.0000 C 0 0 -6.2169 -1.5635 0.0000 C 0 0 -7.6733 -1.2007 0.0000 O 0 0 -8.5074 -2.0635 0.0000 C 0 0 -5.7950 -3.0154 0.0000 C 0 0 -4.3183 -3.3504 0.0000 C 0 0 -3.2884 -2.2336 0.0000 C 0 0 0.1365 -0.5088 0.0000 C 0 0 0.5708 0.9059 0.0000 C 0 0 2.0599 1.2533 0.0000 C 0 0 2.4818 2.6803 0.0000 C 0 0 1.4500 3.7698 0.0000 C 0 0 0.2830 3.4903 0.0000 O 0 0 1.8766 5.2087 0.0000 O 0 0 1.0513 6.0799 0.0000 C 0 0 6.4814 2.2084 0.0000 O 0 0 7.4846 1.0922 0.0000 C 0 0 7.1125 -0.0486 0.0000 O 0 0 8.9531 1.4020 0.0000 C 0 0 9.9564 0.2858 0.0000 C 0 0 11.4249 0.5956 0.0000 C 0 0 12.4293 -0.5185 0.0000 C 0 0 13.8963 -0.2059 0.0000 C 0 0 14.8989 -1.3228 0.0000 O 0 0 14.5270 -2.4637 0.0000 C 0 0 14.3591 1.2210 0.0000 C 0 0 15.8263 1.5368 0.0000 O 0 0 16.1949 2.6788 0.0000 C 0 0 13.3548 2.3351 0.0000 C 0 0 13.8149 3.7637 0.0000 O 0 0 13.0102 4.6539 0.0000 C 0 0 11.8878 2.0225 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 16 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 14 1 0 12 22 1 0 22 8 1 0 22 23 1 0 23 24 1 0 24 6 1 0 24 25 1 0 25 3 1 0 25 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 4 30 1 0 30 31 1 0 31 32 2 0 31 33 1 0 33 34 2 3 34 35 1 0 35 36 2 0 36 37 1 0 37 38 1 0 38 39 1 0 37 40 2 0 40 41 1 0 41 42 1 0 40 43 1 0 43 44 1 0 44 45 1 0 43 46 2 0 46 35 1 0 M END > COC1C(CC2CN3CCc4c([nH]c5cc(OC)ccc45)C3CC2C1C(=O)OC)OC(=O)C=Cc6cc(OC)c(OC)c(OC)c6 > 24815-24-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 634.71598 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 8.8384 -0.9027 0.0000 C 0 0 7.7988 -1.5020 0.0000 C 0 0 7.7984 -2.7020 0.0000 C 0 0 6.4990 -0.7516 0.0000 N 0 0 5.1988 -1.5012 0.0000 C 0 0 5.1984 -2.7012 0.0000 O 0 0 3.8990 -0.7508 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -3.9020 -3.7404 0.0000 C 0 0 -4.9392 -3.1369 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 18 1 0 M END > CC(C)NC(=O)NS(=O)(=O)c1cnccc1Nc2cccc(C)c2 > 56211-40-6 > EPA1 > 0 > C-3534 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 348.42 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 -0.6530 1.6530 0.0000 O 0 0 -0.2857 0.1633 0.0000 O 0 0 -1.4693 -2.7754 0.0000 C 0 0 -2.6530 -2.1224 0.0000 C 0 0 -3.8366 -2.7754 0.0000 C 0 0 -5.0202 -2.1224 0.0000 C 0 0 -5.0202 -0.7755 0.0000 C 0 0 -3.8366 0.0000 0.0000 C 0 0 -2.6530 -0.7755 0.0000 C 0 0 -1.4693 0.0000 0.0000 C 0 0 -0.2857 -0.7755 0.0000 C 0 0 0.8775 0.0000 0.0000 C 0 0 2.0612 -0.7755 0.0000 C 0 0 2.0612 -2.1224 0.0000 C 0 0 0.8775 -2.7754 0.0000 C 0 0 -0.2857 -2.1224 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 1 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > O1OC2c3ccccc3C1c4ccccc24 > 4741-24-6 > CCRIS > 0 > . > MOELLER,M, HAGEN,I AND RAMDAHL,T, MUTAGENICITY OF POLYCYCLIC AROMATICCOMPOUNDS (PAC) IDENTIFIED IN SOURCE EMISSIONS AND AMBIENT AIR, MUTAT. RES.157(2-3): 149-156, 1985 > 0 > 0 > 0 > 1 > 210.228 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 2.3986 -4.3700 0.0000 Cl 0 0 2.3786 -3.1701 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > ClCc1cc2cc3ccccc3c4ccc5cccc1c5c24 > 94500-46-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.78091 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 M END > CCCC=NO > 110-69-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 87.12036 > CV5 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0067 7.2009 0.0000 N 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 -2.6051 5.9945 0.0000 C 0 0 -2.6091 7.1945 0.0000 O 0 0 -3.9026 5.2401 0.0000 O 0 0 -4.9440 5.8363 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 M END > COC(=O)c1cc(ccc1N)c2ccc(N)c(c2)C(=O)OC > 15403-45-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.30923 > CV3 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 S 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 2 3 7 8 1 0 M END > CSC(C)(C)C=NO > 1646-75-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 133.21194 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > ClCC(=C)Br > 16400-63-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 155.42086 > CV5 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.7900 3.1700 0.0000 C 0 0 0.0600 3.1700 0.0000 C 0 0 0.0600 2.1000 0.0000 C 0 0 -1.2900 1.3100 0.0000 C 0 0 -1.2900 -0.2600 0.0000 C 0 0 -2.6800 -1.0400 0.0000 C 0 0 -4.0400 -0.2400 0.0000 C 0 0 -5.4100 -1.0100 0.0000 C 0 0 -5.4300 -2.5800 0.0000 C 0 0 -4.0700 -3.3700 0.0000 C 0 0 -2.7000 -2.6200 0.0000 C 0 0 -1.3200 -3.4200 0.0000 C 0 0 0.0600 -2.6200 0.0000 C 0 0 0.0600 -1.0400 0.0000 C 0 0 1.4100 -0.2600 0.0000 C 0 0 2.7700 -1.0400 0.0000 C 0 0 4.1300 -0.2700 0.0000 C 0 0 4.1300 1.3100 0.0000 C 0 0 2.7700 2.0800 0.0000 C 0 0 1.4100 1.3100 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 1 1 0 19 20 2 0 20 3 1 0 20 15 1 0 M END > C1=Cc2cc3c4ccccc4ccc3c5cccc1c25 > 216-48-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 252.30928 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 12 5 1 0 M END > BrCC(Br)C1CCC(Br)C(Br)C1 > NOCAS_M367 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 427.79688 $$$$ SciTegic02060916132D 9 10 0 0 0 0 999 V2000 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 1 0 8 9 2 0 9 1 1 0 M END > c1ccc2scnc2c1 > 95-16-9 > VITIC > 0 > CGI-16343 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 135.18629 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 8.8387 -0.8872 0.0000 C 0 0 7.8003 -1.4887 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 O 0 0 -3.6510 -8.0981 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > COCCOC(=O)c1ccccc1C(=O)OCCOC > 117-82-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 282.28912 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -2.0370 -2.3808 0.0000 C 0 0 -2.0388 -1.1808 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 -1.0321 1.4782 0.0000 C 0 0 1.0319 1.4785 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 5 7 1 0 M END > COC1OC1(C)C > 26196-04-3 > CCRIS > 1 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 1 > 102.1317 > CV2 $$$$ SciTegic02060916132D 78 84 0 0 0 0 999 V2000 -14.9887 1.4731 0.0000 O 0 0 -14.2149 0.5559 0.0000 C 0 0 -12.7374 0.8196 0.0000 C 0 0 -11.2602 0.5591 0.0000 O 0 0 -10.2960 1.7082 0.0000 C 0 0 -9.1143 1.4998 0.0000 O 0 0 -10.8091 3.1177 0.0000 C 0 0 -10.0377 4.0370 0.0000 O 0 0 -12.2863 3.3782 0.0000 C 0 0 -13.2534 4.5259 0.0000 O 0 0 -12.7438 5.9376 0.0000 P 0 0 -14.0457 6.6851 0.0000 O 0 0 -15.3442 5.9324 0.0000 C 0 0 -16.6461 6.6775 0.0000 C 0 0 -16.6506 7.8775 0.0000 O 0 0 -17.9423 5.9226 0.0000 C 0 0 -18.9838 6.5187 0.0000 O 0 0 -17.9366 4.4226 0.0000 O 0 0 -16.6348 3.6775 0.0000 C 0 0 -16.6322 2.1767 0.0000 C 0 0 -17.6700 1.5742 0.0000 O 0 0 -15.3386 4.4324 0.0000 C 0 0 -14.2971 3.8363 0.0000 O 0 0 -12.7837 7.4166 0.0000 N 0 0 -11.4865 8.1699 0.0000 P 0 0 -12.4686 9.2778 0.0000 O 0 0 -13.9461 9.0140 0.0000 C 0 0 -15.2565 8.2865 0.0000 C 0 0 -15.2767 7.0867 0.0000 O 0 0 -16.5426 9.0584 0.0000 C 0 0 -17.5919 8.4761 0.0000 O 0 0 -16.5172 10.5582 0.0000 O 0 0 -15.2057 11.2861 0.0000 C 0 0 -15.6980 12.7039 0.0000 C 0 0 -16.8763 12.9306 0.0000 O 0 0 -13.9195 10.5142 0.0000 C 0 0 -12.8701 11.0961 0.0000 O 0 0 -10.5100 9.2831 0.0000 O 0 0 -11.0258 10.6925 0.0000 C 0 0 -10.0461 11.8299 0.0000 C 0 0 -8.8671 11.6061 0.0000 O 0 0 -10.5404 13.2461 0.0000 C 0 0 -9.7570 14.1551 0.0000 O 0 0 -12.0141 13.5261 0.0000 O 0 0 -12.9934 12.3898 0.0000 C 0 0 -14.4672 12.6730 0.0000 C 0 0 -14.8611 13.8065 0.0000 O 0 0 -12.4990 10.9737 0.0000 C 0 0 -13.2828 10.0650 0.0000 O 0 0 -10.1856 7.4232 0.0000 N 0 0 -10.1818 5.9232 0.0000 P 0 0 -8.7314 6.2198 0.0000 O 0 0 -8.2210 7.6312 0.0000 C 0 0 -9.1651 8.7954 0.0000 C 0 0 -10.3502 8.6070 0.0000 O 0 0 -8.6282 10.1960 0.0000 C 0 0 -9.3839 11.1282 0.0000 O 0 0 -7.1468 10.4314 0.0000 O 0 0 -6.2022 9.2662 0.0000 C 0 0 -4.7205 9.5048 0.0000 C 0 0 -4.2926 10.6259 0.0000 O 0 0 -6.7391 7.8656 0.0000 C 0 0 -5.9837 6.9331 0.0000 O 0 0 -9.7061 4.5209 0.0000 O 0 0 -8.2276 4.2630 0.0000 C 0 0 -7.7324 2.8457 0.0000 C 0 0 -8.5157 1.9366 0.0000 O 0 0 -6.2587 2.5658 0.0000 C 0 0 -5.8632 1.4328 0.0000 O 0 0 -5.2795 3.7020 0.0000 O 0 0 -5.7739 5.1182 0.0000 C 0 0 -4.7917 6.2531 0.0000 C 0 0 -3.6131 6.0274 0.0000 O 0 0 -7.2475 5.3982 0.0000 C 0 0 -7.6425 6.5313 0.0000 O 0 0 -11.4790 5.1699 0.0000 N 0 0 -13.2505 2.2291 0.0000 C 0 0 -14.4322 2.4375 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 19 22 1 0 22 13 1 0 22 23 1 0 11 24 2 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 31 1 0 30 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 36 27 1 0 36 37 1 0 25 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 45 48 1 0 48 39 1 0 48 49 1 0 25 50 2 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 59 62 1 0 62 53 1 0 62 63 1 0 51 64 1 0 64 65 1 0 65 66 1 0 66 67 1 0 66 68 1 0 68 69 1 0 68 70 1 0 70 71 1 0 71 72 1 0 72 73 1 0 71 74 1 0 74 65 1 0 74 75 1 0 51 76 2 0 76 11 1 0 9 77 1 0 77 3 1 0 77 78 1 0 M END > OCC1OC(O)C(O)C(Op2(OC3C(O)C(O)OC(CO)C3O)np(OC4C(O)C(O)OC(CO)C4O)(OC5C(O)C(O)OC(CO)C5O)np(OC6C(O)C(O)OC(CO)C6O)(OC7C(O)C(O)OC(CO)C7O)n2)C1O > 85048-96-0 > CCRIS > 0 > . > ALLCOCK,HR, PUCHER,SR, FITZPATRICK,RJ AND RASHID,K, ANTIBACTERIALACTIVITY AND MUTAGENICITY STUDIES OF WATER-SOLUBLE PHOSPHAZENE HIGH POLYMERS,BIOMATERIALS 13(12):857-862, 1992 > 0 > 1 > 0 > 0 > 1209.82902 > CV3 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 F 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 F 0 0 10.3999 -1.2000 0.0000 F 0 0 11.4391 -0.6002 0.0000 F 0 0 7.7999 -1.2000 0.0000 F 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 8 15 1 0 5 16 1 0 16 17 2 0 16 18 1 0 M END > CC(=O)NC(CSC(=C(F)C(F)(F)F)F)C(=O)O > 98640-42-7 > CCRIS > 0 > . > GREEN,T AND ODUM,J, STRUCTURE/ACTIVITY STUDIES OF THE NEPHROTOXIC ANDMUTAGENIC ACTION OF CYSTEINE CONJUGATES OF CHLORO AND FLUOROALKENES, CHEM. BIOL.INTERACT. 54(1):15-31, 1985 > 0 > 0 > 0 > 0 > 293.21103 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8329 -3.0529 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 3.6117 -0.9864 0.0000 C 0 0 1.6332 -2.2426 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 3 10 5 1 0 10 11 1 0 9 12 1 0 M END > CC(C)OC1OC(=O)C(=C1Cl)Cl > 29814-12-8 > CCRIS > 1 > . > LALONDE,RT AND XIE,S, GLUTATHIONE AND N-ACETYLCYSTEINE INACTIVATIONSOF MUTAGENIC 2(5H)-FURANONES FROM THE CHLORINATION OF HUMICS IN WATER, CHEM.RES. TOXICOL. 6(4):445-451, 1993 > 0 > 0 > 0 > 1 > 211.04262 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 1.9863 -7.1749 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 2 0 9 12 1 0 12 13 2 0 12 14 1 0 M END > COC(=O)C=Cc1oc(cc1)N(=O)O > 1874-24-4 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 199.16076 > CV1 $$$$ SciTegic02060916132D 35 34 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 C 0 0 28.5998 0.0000 0.0000 C 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 35.0997 1.9500 0.0000 O 0 0 36.3997 0.0000 0.0000 O 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 C 0 0 40.2997 0.7500 0.0000 C 0 0 40.2997 1.9500 0.0000 C 0 0 41.3391 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 M END > CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCCC(C)O > 88652-48-6 > CCRIS > 0 > . > HACHIYA,N AND TAKIZAWA,Y, MUTAGENICITY OF PLASTIC ADDITIVES,HEN'IGENSEI SHIKEN 3(3):147-154, 1994 > 0 > 0 > 0 > 0 > 496.84875 > CV4 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 7.5307 -5.8571 0.0000 Cl 0 0 6.4915 -3.7571 0.0000 C 0 0 7.5307 -3.1571 0.0000 Cl 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 2 0 19 12 1 0 M END > ON(=Nc1ccc(Cl)c(Cl)c1)c2ccc(Cl)c(Cl)c2 > 21232-47-3 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 338.01672 > CV2 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3233 0.1247 0.0000 O 0 0 -1.2626 2.2300 0.0000 C 0 0 0.0368 2.9810 0.0000 N 0 0 0.0371 4.4818 0.0000 C 0 0 1.3366 5.2327 0.0000 C 0 0 1.3368 6.4327 0.0000 O 0 0 2.3759 4.6329 0.0000 O 0 0 1.3382 2.2334 0.0000 N 0 0 2.3765 2.8349 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 8 13 1 0 13 14 2 0 5 15 1 0 15 16 1 0 15 17 1 0 17 2 1 0 17 18 1 0 M END > OC1COC(O)(CN(CC(=O)O)N=O)C(O)C1O > NOCAS_M395 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.20536 > CV5 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 5.9986 -6.6363 0.0000 C 0 0 5.5083 -5.5411 0.0000 C 0 0 6.2556 -4.2405 0.0000 N 0 0 5.2496 -3.1278 0.0000 O 0 0 3.8995 -3.7516 0.0000 C 0 0 2.5997 -3.0012 0.0000 N 0 0 2.5988 -1.5004 0.0000 S 0 0 3.6378 -0.9001 0.0000 O 0 0 3.6383 -2.0999 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 4.0404 -5.2322 0.0000 C 0 0 3.1455 -6.0317 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 2 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 10 1 0 5 17 2 0 17 2 1 0 17 18 1 0 M END > Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C > 127-69-5 > VITIC > 0 > SULFAFURA;SULFAFDOL;SULFAFUNA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 267.30422 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -2.5955 -2.7031 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 11 4 1 0 M END > ON(=O)c1cccc(CBr)c1 > 3958-57-4 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 218.04792 > CV4 $$$$ SciTegic02060916132D 13 15 0 0 0 0 999 V2000 -5.3293 1.4555 0.0000 C 0 0 -4.5807 2.7554 0.0000 O 0 0 -3.9086 1.5029 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 4 1 0 M END > C1OC1c2ccc3ccccc3c2 > 20861-99-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 170.20719 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 6.1003 -4.6309 0.0000 O 0 0 5.0501 -5.2115 0.0000 C 0 0 3.7662 -4.4393 0.0000 C 0 0 3.6393 -2.9446 0.0000 O 0 0 2.1852 -2.6281 0.0000 C 0 0 1.4028 -3.8873 0.0000 C 0 0 0.2065 -3.9814 0.0000 O 0 0 2.3840 -5.0218 0.0000 C 0 0 2.1111 -6.1904 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.2935 3.7700 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -3.5824 6.0284 0.0000 C 0 0 -3.5736 7.5284 0.0000 C 0 0 -2.2702 8.2708 0.0000 C 0 0 -0.9756 7.5132 0.0000 C 0 0 -0.9844 6.0132 0.0000 C 0 0 -2.2584 9.7716 0.0000 N 0 0 -1.2148 10.3640 0.0000 O 0 0 -3.2930 10.3795 0.0000 O 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 14 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 10 1 0 29 13 1 0 M END > OCC1OC(C(O)C1O)n2cnc3c(NCc4ccc(cc4)N(=O)O)ncnc23 > 40297-54-9 > CCRIS > 1 > . > MATSUDA,A, AKASHI,M, OHARA,Y, WATAYA,Y, HAYATSU,H AND UEDA,T,MUTAGENICITY OF (P-NITROPHENYL)ADENINES IN SALMONELLA TYPHIMURIUM, MUTAT. RES.263(2):93-100, 1991 > 0 > 1 > 0 > 0 > 404.3773 > CV3 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 2.4746 -16.2728 0.0000 C 0 0 2.9643 -15.1773 0.0000 C 0 0 2.0846 -13.9613 0.0000 C 0 0 2.6971 -12.5911 0.0000 C 0 0 1.8174 -11.3750 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 C 0 0 1.8954 -4.8324 0.0000 C 0 0 1.0157 -3.6164 0.0000 S 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -2.3548 0.7651 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 13 1 0 16 18 1 0 M END > CCCCCCCCCCSCN1C=CN(=C1)C > 78865-83-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 270.4771 > CV3 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 2.4670 -2.8205 0.0000 N 0 0 3.5033 -3.4255 0.0000 O 0 0 1.4251 -3.4159 0.0000 O 0 0 5.0387 1.5727 0.0000 N 0 0 6.0772 0.9715 0.0000 O 0 0 5.0406 2.7727 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -6.0400 0.9791 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 14 1 0 14 2 1 0 14 6 2 0 11 15 1 0 15 16 2 0 15 17 1 0 9 18 1 0 18 19 2 0 18 20 1 0 4 21 1 0 21 22 2 0 21 23 1 0 M END > Cc1nc(cc2c3cc(cc(c3[nH]c12)N(=O)O)N(=O)O)N(=O)O > 142741-10-4 > CCRIS > 1 > . > SALVI,NA, CHOUGHULEY,ASU, SHETTY,TK AND BHATTACHARYA,RK,NITROPYRIDOINDOLES. FORMATION, CHARACTERIZATION AND MUTAGENICITY, TOXICOL.ENVIRON. CHEM. 34(2-4): 123-131, 1992 > 0 > 0 > 0 > 0 > 323.26151 > CV3 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 N 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 8 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 5 1 0 17 18 2 0 18 2 1 0 M END > Nc1ccc2C(=O)c3cc(N)ccc3C(=O)c2c1 > 131-14-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 238.24139 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -4.2918 -1.9628 0.0000 O 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 7 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 6 1 0 M END > Cn1c(N)nc2c3ccc(O)nc3ccc12 > 108043-88-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 214.2233 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 O 0 0 3.8990 -0.7455 0.0000 P 0 0 3.8969 0.4545 0.0000 S 0 0 5.2216 0.0237 0.0000 O 0 0 5.2185 1.2237 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 8 1 0 15 16 1 0 M END > COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl > 5598-13-0 > EPA1 > 0 > CHLORPYME > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 322.53314 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1.3000 -0.4500 0.0000 C 0 0 2.3394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > CC(C)(C)Br > 507-19-7 > CCRIS > 1 > . > SIMMON,VF, KAUHANEN,K AND TARDIFF,RG, MUTAGENIC ACTIVITY OF CHEMICALSIDENTIFIED IN DRINKING WATER, DEV. TOXICOL. ENVIRON. SCI. 2:249-258,1977 > 0 > 0 > 0 > 0 > 137.01826 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -4.6150 8.1324 0.0000 C 0 0 -3.5785 7.5278 0.0000 N 0 0 -2.5368 8.1235 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -2.2935 3.7700 0.0000 N 0 0 -0.9971 3.0138 0.0000 C 0 0 0.0446 3.6095 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 9 1 0 17 13 2 0 15 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CN(C)CCNC(=O)c1cccc2[nH]c(nc12)c3ccccc3 > 124340-47-2 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 0 > 0 > 0 > 308.37759 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -3.9280 1.3999 0.0000 C 0 0 -2.8461 1.9191 0.0000 C 0 0 -2.7552 3.1157 0.0000 O 0 0 -1.5900 1.0800 0.0000 C 0 0 -1.6946 -0.1154 0.0000 C 0 0 -0.7200 2.3500 0.0000 O 0 0 0.0000 0.9600 0.0000 C 0 0 -0.1900 -0.5500 0.0000 C 0 0 1.0600 -1.4200 0.0000 C 0 0 2.4700 -0.7600 0.0000 C 0 0 3.7400 -1.6300 0.0000 C 0 0 5.1300 -0.9700 0.0000 C 0 0 5.2600 0.5400 0.0000 C 0 0 3.9800 1.4200 0.0000 C 0 0 2.5900 0.7500 0.0000 C 0 0 1.3100 1.6200 0.0000 C 0 0 1.3881 2.8175 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 4 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 M END > CC(=O)C1(C)OC12C=Cc3ccccc3C2=O > 129833-02-9 > CCRIS > 0 > . > ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. ( 12):1227-1236,1990 > 0 > 0 > 0 > 1 > 228.24328 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 6 17 1 0 17 18 2 0 18 3 1 0 M END > COc1ccc(C=CC(=O)c2ccccc2)cc1 > 959-33-1 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 238.28116 > CV1 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 2.2604 4.6358 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 5.8925 8.2453 0.0000 O 0 0 6.9348 6.4473 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 15 1 0 21 22 1 0 22 12 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 8 1 0 25 11 1 0 25 26 1 0 M END > CC(CCC(=O)O)C1CCC2C3CCc4cc(O)ccc4C3CCC12C > 100772-18-7 > CCRIS > 0 > . > NAMBA,T, TAKASHI,H AND HAYAKAWA,S, SYNTHESIS AND MUTAGENICITY OF ARING-A-AROMATIZED BILE ACID, 3-HYDROXY-19-NOR-1,3,5(10)-CHOLATRIEN-24-OIC ACID,J. LIPID RES. 29(6):809-814, 1988 > 0 > 0 > 0 > 0 > 356.49838 > CV2 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > CN(C)CCCN > 109-55-7 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 102.17805 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 0.2948 5.8505 0.0000 C 0 0 1.3293 5.2425 0.0000 C 0 0 2.3730 5.8348 0.0000 O 0 0 1.3173 3.7417 0.0000 O 0 0 0.0120 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 6 1 0 20 15 1 0 M END > CC(=O)OCc1c2ccccc2c(C)c3ccccc13 > 31688-71-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 264.31843 > CV3 $$$$ SciTegic02060916132D 33 38 0 0 0 0 999 V2000 0.9856 6.3349 0.0000 O 0 0 2.0679 5.8166 0.0000 C 0 0 2.1832 4.3211 0.0000 C 0 0 0.9472 3.4697 0.0000 O 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 3.5362 3.6732 0.0000 O 0 0 4.7737 4.5209 0.0000 C 0 0 4.6583 6.0165 0.0000 C 0 0 5.6483 6.6946 0.0000 O 0 0 3.3054 6.6643 0.0000 C 0 0 3.2131 7.8608 0.0000 O 0 0 6.1260 3.8699 0.0000 C 0 0 6.2166 2.6734 0.0000 O 0 0 7.1171 4.5464 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 5 1 0 22 23 1 0 23 8 1 0 23 24 2 0 24 11 1 0 24 19 1 0 3 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 27 29 1 0 29 2 1 0 29 30 1 0 26 31 1 0 31 32 2 0 31 33 1 0 M END > OC1C(Oc2ccc3ccc4cc5ccccc5c6ccc2c3c46)OC(C(O)C1O)C(=O)O > 60262-82-0 > CCRIS > 0 > . > IRWIN,SE, KWEI,GY, BLACKBURN,GR, THURMAN,R AND KAUFFMAN,FC,MUTAGENICITY OF BENZO[A]PYRENYL-1-SULFATE IN THE AMES TEST,ENVIRON. MOL.MUTAGEN. 19(3):253- 258, 1992 > 0 > 1 > 0 > 1 > 444.43279 > CV5 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -5.2118 0.7566 0.0000 C 0 0 -6.2490 1.3600 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 -1.4990 0.0000 C 0 0 4.0227 -2.9556 0.0000 N 0 0 5.4785 -3.2882 0.0000 C 0 0 6.2020 -4.6068 0.0000 C 0 0 7.7217 -4.6171 0.0000 C 0 0 8.4836 -3.3308 0.0000 C 0 0 7.7445 -2.0029 0.0000 C 0 0 6.2405 -2.0020 0.0000 C 0 0 5.2493 -0.8850 0.0000 N 0 0 5.4995 0.2886 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 9 1 0 15 16 2 0 16 6 1 0 11 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 24 25 1 0 25 17 1 0 25 26 1 0 M END > CCN(CC)c1ccc2C=C(C(=O)Oc2c1)c3nc4ccccc4n3C > 41044-12-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 347.41034 > CV4 $$$$ SciTegic02060916132D 43 45 0 0 0 0 999 V2000 11.5749 -6.9320 0.0000 C 0 0 10.7569 -7.8100 0.0000 O 0 0 9.2942 -7.4740 0.0000 C 0 0 8.8570 -6.0391 0.0000 C 0 0 7.3957 -5.7002 0.0000 C 0 0 6.3717 -6.7964 0.0000 C 0 0 6.8089 -8.2313 0.0000 C 0 0 5.7820 -9.3258 0.0000 O 0 0 4.6134 -9.0531 0.0000 C 0 0 8.2701 -8.5701 0.0000 C 0 0 8.7105 -10.0049 0.0000 O 0 0 9.8799 -10.2742 0.0000 C 0 0 6.9554 -4.2655 0.0000 C 0 0 7.7731 -3.3872 0.0000 O 0 0 5.4929 -3.9285 0.0000 O 0 0 5.0525 -2.4938 0.0000 C 0 0 3.5900 -2.1568 0.0000 C 0 0 3.1497 -0.7220 0.0000 C 0 0 1.6852 -0.3846 0.0000 N 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 N 0 0 -3.1497 -0.7220 0.0000 C 0 0 -3.5900 -2.1568 0.0000 C 0 0 -5.0525 -2.4938 0.0000 C 0 0 -5.4929 -3.9285 0.0000 O 0 0 -6.9554 -4.2655 0.0000 C 0 0 -7.7731 -3.3873 0.0000 O 0 0 -7.3957 -5.7003 0.0000 C 0 0 -8.8570 -6.0392 0.0000 C 0 0 -9.2941 -7.4741 0.0000 C 0 0 -10.7569 -7.8101 0.0000 O 0 0 -11.5749 -6.9321 0.0000 C 0 0 -8.2701 -8.5701 0.0000 C 0 0 -8.7046 -10.0067 0.0000 O 0 0 -7.8841 -10.8824 0.0000 C 0 0 -6.8089 -8.2313 0.0000 C 0 0 -5.7820 -9.3259 0.0000 O 0 0 -4.6134 -9.0531 0.0000 C 0 0 -6.3717 -6.7964 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 31 2 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 2 0 35 36 1 0 36 37 1 0 35 38 1 0 38 39 1 0 39 40 1 0 38 41 2 0 41 30 1 0 23 42 1 0 42 43 1 0 43 19 1 0 M END > COc1cc(cc(OC)c1OC)C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2 > 20153-98-4 > EPA1 > 0 > DILAZEP;DILAZDHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 604.68846 > CV2 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 10.1391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 M END > CC(C)(C)OC(=O)OC(=O)OC(C)(C)C > 24424-99-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 218.24691 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 0.0000 2.7767 0.0000 C 0 0 1.1393 3.7252 0.0000 C 0 0 0.5656 5.1112 0.0000 S 0 0 -0.9298 4.9939 0.0000 C 0 0 -1.9049 6.1313 0.0000 N 0 0 -3.3803 5.8561 0.0000 C 0 0 -4.1613 6.7671 0.0000 O 0 0 -1.2803 3.5354 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 12 16 2 0 16 9 1 0 M END > ON(=O)c1oc(cc1)c2csc(NC=O)n2 > 24554-26-5 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 241.22387 > CV1 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.6640 1.9910 0.0000 C 0 0 -4.7022 0.7916 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -2.1368 -3.4973 0.0000 O 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 0.4521 -3.4973 0.0000 O 0 0 1.7503 -1.5498 0.0000 O 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 4.1036 2.7856 0.0000 O 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 -0.5866 2.7824 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 11 1 0 18 19 1 0 19 7 1 0 19 20 2 0 20 3 1 0 M END > COc1cc(O)c2C(=O)Oc3cc(O)cc(C)c3c2c1 > 23452-05-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 272.25277 > CV4 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 C 0 0 -4.9998 1.5775 0.0000 C 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -4.7428 -1.1993 0.0000 O 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4670 -2.8205 0.0000 C 0 0 3.5033 -3.4255 0.0000 O 0 0 1.4251 -3.4159 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 3.7372 0.8244 0.0000 C 0 0 4.7737 1.4291 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -0.9221 1.9849 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 17 19 1 0 19 20 1 0 19 21 2 0 21 10 1 0 21 22 1 0 22 8 1 0 22 23 1 0 22 24 1 0 24 4 1 0 24 25 2 0 M END > CC(=O)C1C(=O)C=C2Oc3c(C(=O)C)c(O)c(C)c(O)c3C2(C)C1=O > 125-46-2 > CCRIS > 0 > USNATE;USNATENA > SHIBAMOTO,T AND WEI,CI, MUTAGENICITY OF LICHEN CONSTITUENTS, ENVIRON.MUTAGEN. 6(5):757-762, 1984 > 0 > 0 > 0 > 0 > 344.31543 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.6177 5.8599 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -0.2489 3.5938 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > CCOC(=O)c1cccc2cccnc12 > 25635-22-7 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 201.22123 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 9 12 1 0 12 13 2 0 M END > CCN(CC)c1ccc(cc1)N=O > 120-22-9 > CCRIS > 1 > . > GOODALL,CM, MOORE,CM AND STEPHENS,OB, MUTAGENICITY OFPARA-NITROSO-DIMETHYL- AND DIETHYL-ANILINES, XENOBIOTICA 16(6):587-593,1986 > 0 > 1 > 0 > 1 > 178.23096 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 4.1059 -5.6350 0.0000 O 0 0 4.8111 -4.6641 0.0000 C 0 0 6.0045 -4.7897 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 3.3615 1.3842 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 7 14 1 0 14 4 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 6 21 1 0 21 22 2 0 21 23 1 0 M END > OC(=O)c1oc(c(c2ccccc2)c1c3ccccc3)N(=O)O > 52101-40-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 311.28882 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > ON(=O)c1ccccc1N(=O)O > 528-29-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 172.13872 > CV5 $$$$ SciTegic02060916132D 18 17 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.6393 0.5997 0.0000 O 0 0 15.5999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 M END > CCCCC(CC)COC(=O)CCCCC(=O)O > 4337-65-9 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 258.35384 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 2 0 M END > C=CN1CCCC1=O > 9003-39-8 > VITIC > 0 > NA-5;KOLLIVA64;POLYVIDON;POVIDONEI;SOVIAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 111.14176 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 2 1 0 M END > CC1=C(O)C(=O)C=CO1 > 118-71-8 > EPA3 > 1 > IRONMALTO;MALTOL > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 126.11004 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Nc1ccc2ccccc2n1 > 580-22-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 144.17322 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -4.6688 3.5878 0.0000 C 0 0 -3.6267 2.9927 0.0000 C 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 7 1 0 11 12 2 0 12 4 1 0 M END > C=CCc1ccc2OCOc2c1 > 94-59-7 > VITIC > 0 > SAFROLE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 1 > 0 > 162.18519 > TRAIN $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 M END > C1COCCO1 > 123-91-1 > VITIC > 0 > DR9800443 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 88.10512 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -1.0744 2.3697 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0542 -3.3479 0.0000 C 0 0 0.2673 -4.0594 0.0000 O 0 0 0.3129 -5.5595 0.0000 S 0 0 1.3695 -6.1284 0.0000 O 0 0 -0.7079 -6.1905 0.0000 O 0 0 0.3487 -6.7590 0.0000 O 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 2 0 12 15 1 0 9 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 19 1 0 24 25 2 0 25 2 1 0 25 16 1 0 M END > Cc1c2ccccc2c(COS(=O)(=O)O)c3ccc4ccccc4c13 > 110933-34-1 > CCRIS > 1 > . > SURH,YJ, LIEM,A, MILLER,EC AND MILLER,JA,7-SULFOOXYMETHYL-12-METHYLBENZ[A] ANTHRACENE IS AN ELECTROPHILIC MUTAGEN, BUTDOES NOT APPEAR TO PLAY A ROLE IN CARCINOGENESIS BY7,12-DIMETHYLBENZ[A]ANTHRACENE OR 7-HYDROXYMETHYL-12- METHYLBENZ[A]ANTHRACENE,CARCINOGENESIS 12(2):339-347, 1991 > 0 > 1 > 0 > 1 > 352.40364 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 5.2024 -2.6932 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 2 12 1 0 12 13 2 0 12 14 1 0 M END > CC(Oc1ccc(Cl)cc1Cl)C(=O)O > 120-36-5 > CCRIS > 0 > . > MERSCH-SUNDERMANN,V, DICKGIESSER,N, HABLIZEL,U AND GRUBER,B,EXAMINATION OF MUTAGENICITY OF ORGANIC MICROCONTAMINATIONS ON THE ENVIRONMENT.PART 1. THE MUTAGENICITY OF SELECTED HERBICIDES AND INSECTICID ES WITH THESALMONELLA-MICROSOME TEST (AMES TEST) IN CONSIDERATION OF THE PATHOGENICITY OFCONTAMINATED GROUND- AND DRINKING-WATER, ZENTRALBL. BAKTERIOL., MIKROBIOL. HYG.,SER. B 186(3):247-260, 1988 > 0 > 0 > 0 > 0 > 235.06402 > CV4 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Cl 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 M END > CC(=O)OCN(CCCl)N=O > 76215-00-4 > CCRIS > 1 > . > ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000 > 0 > 1 > 0 > 1 > 180.58956 > CV1 $$$$ SciTegic02060916132D 48 53 0 0 0 0 999 V2000 -8.8364 0.8918 0.0000 C 0 0 -7.7980 1.4933 0.0000 O 0 0 -6.4967 0.7456 0.0000 C 0 0 -6.4947 -0.4544 0.0000 O 0 0 -5.1981 1.4978 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 O 0 0 5.1933 2.7032 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -3.8968 -0.7501 0.0000 O 0 0 5.1965 -1.5004 0.0000 C 0 0 5.1989 -3.0004 0.0000 C 0 0 4.1606 -3.6021 0.0000 O 0 0 6.4991 -3.7482 0.0000 C 0 0 6.5014 -5.2481 0.0000 C 0 0 5.4650 -5.8530 0.0000 O 0 0 7.7925 -5.9800 0.0000 C 0 0 7.8040 -7.4958 0.0000 C 0 0 6.7675 -8.1006 0.0000 O 0 0 9.1042 -8.2436 0.0000 O 0 0 10.4022 -7.4914 0.0000 C 0 0 11.7047 -8.2370 0.0000 C 0 0 13.0022 -7.4827 0.0000 C 0 0 12.9981 -6.2827 0.0000 O 0 0 14.3047 -8.2283 0.0000 O 0 0 15.3421 -7.6252 0.0000 C 0 0 10.3999 -5.9914 0.0000 C 0 0 9.0905 -5.2279 0.0000 C 0 0 9.0973 -3.7438 0.0000 C 0 0 7.7971 -2.9960 0.0000 C 0 0 7.7948 -1.4961 0.0000 C 0 0 6.4945 -0.7483 0.0000 C 0 0 6.4953 0.7525 0.0000 O 0 0 7.5344 1.3527 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 10 1 0 18 19 1 0 19 20 1 0 19 21 2 0 21 8 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 6 1 0 15 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 1 0 32 33 2 0 32 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 40 1 0 35 41 1 0 41 42 1 0 42 31 2 0 42 43 1 0 43 44 2 0 44 28 1 0 44 45 1 0 45 46 2 0 46 25 1 0 46 47 1 0 47 48 1 0 M END > COC(=O)CC1Cc2cc3cc(OC)c(c(O)c3c(O)c2C(=O)O1)c4c(O)c5c(O)c6C(=O)OC(CC(=O)OC)Cc6cc5cc4OC > 35483-50-2 > GENETOX > 0 > . > MUTAT RES 168:69-240,1986 > 0 > 0 > 0 > 0 > 662.5936 > CV3 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 8 17 2 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 M END > Cc1ccc2nc3c(ccc4ccccc34)cc2c1 > 33942-93-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 243.30252 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > Nc1ccc(cc1Cl)c2ccc(N)c(Cl)c2 > 612-83-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 253.1272 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 6.9395 3.1157 0.0000 C 0 0 5.9034 2.5103 0.0000 C 0 0 4.5993 3.2532 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.2469 3.1060 0.0000 O 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -2.9744 1.5101 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 1.0061 1.1862 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 12 1 0 19 20 1 0 19 21 1 0 21 9 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 4 1 0 24 8 1 0 24 25 1 0 M END > CCCC1(O)CCC2C3CCC4CC(=O)CC(C)C4(C)C3CCC12C > 79243-67-7 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 346.54662 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 3.8990 -0.7508 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 M END > CCOS(=O)(=O)c1ccc(C)cc1 > 80-40-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 200.25477 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > CC(=O)OC(=O)C > 108-24-7 > VITIC > 0 > ACETICANH > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 102.08864 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > Nc1c2ccccc2nc3ccc(O)cc13 > 7132-67-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 210.23129 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2121 3.8625 0.0000 C 0 0 0.7463 5.2884 0.0000 C 0 0 1.4501 6.2603 0.0000 O 0 0 -0.7537 5.2860 0.0000 C 0 0 -1.6387 6.4949 0.0000 C 0 0 -2.8318 6.3658 0.0000 O 0 0 -1.2149 3.8587 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 6 1 0 5 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 3 1 0 17 18 2 0 M END > CCC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O > 15176-29-1 > CCRIS > 0 > . > MARQUADT,H, WESTENDORF,J, SCHAEFER,A, BOLDT,J, DE CLERCQ,E ANDMARQUARDT,H, MUTAGENIC AND ANTIMUTAGENIC EFFECTS OF 5-SUBSTITUTED2'-DEOXYURIDINES DEPENDING ON THE NATURE OF THE 5-SUBSTITUENT, ARZNEIM.-F ORSCH.38(12):1820-1824, 1988 > 0 > 0 > 0 > 0 > 256.25514 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 3.8756 -9.7586 0.0000 C 0 0 5.1709 -10.5153 0.0000 C 0 0 5.1633 -12.0153 0.0000 C 0 0 3.8605 -12.7587 0.0000 C 0 0 2.5652 -12.0022 0.0000 C 0 0 2.5728 -10.5022 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > O=C(C=Cc1ccccc1)c2ccc(cc2)c3ccccc3 > 2453-44-3 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 284.35114 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 0.6439 -4.6442 0.0000 C 0 0 -0.4020 -4.0559 0.0000 O 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 5 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 3 1 0 21 16 1 0 M END > COc1cc2c3CCC(=O)c3cc(C)c2c4ccccc14 > 24684-49-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 276.32913 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 5 1 0 9 10 2 0 10 2 1 0 M END > Oc1ccc2OCOc2c1 > 533-31-3 > EPA1 > 0 > SESAMOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 138.12073 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 1 1 0 M END > c1ccc2ncccc2c1 > 91-22-5 > VITIC > 1 > AVS-1018;MK-0591;DR9802434 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 129.15858 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 N 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0008 0.0000 N 0 0 0.7481 4.2096 0.0000 C 0 0 -0.7519 4.2072 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 7 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 M END > NC(=O)c1cc(N2CC2)c(cc1N(=O)O)N(=O)O > 21919-05-1 > EPA1 > 1 > CB-1954 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 256.21538 > CV3 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 Br 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 M END > CC(=C)C(=O)OCC(Br)CBr > NOCAS_M209 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 285.9611 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 M END > CCC=CC(CC)C=O > NOCAS_M425 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 126.19616 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -1.7780 -5.3267 0.0000 Cl 0 0 -2.8131 -4.7196 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > ClCc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 49852-84-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 300.78091 > CV2 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 M END > C1CCC(CC1)NC2CCCCC2 > 101-83-7 > VITIC > 0 > DICYCLOHA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 181.31772 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.1357 0.4841 0.0000 C 0 0 -5.7998 1.6362 0.0000 C 0 0 -6.6298 2.5028 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -3.0982 -2.7871 0.0000 O 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > CC(=O)Nc1cc(O)c2ccc3cccc4ccc1c2c34 > 99026-65-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 275.30131 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > NNc1ccc(cc1)C(=O)O > 619-67-0 > CCRIS > 0 > . > WALTON,K, COOMBS,MM, WALKER,R AND IOANNIDES,C, BIOACTIVATION OFMUSHROOM HYDRAZINES TO MUTAGENIC PRODUCTS BY MAMMALIAN AND FUNGAL ENZYMES,MUTAT. RES. 381(1):131-139, 1997 > 0 > 0 > 0 > 1 > 152.15062 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 4.9550 -7.5130 0.0000 C 0 0 3.8365 -7.0783 0.0000 C 0 0 3.6068 -5.5952 0.0000 O 0 0 2.2079 -5.0516 0.0000 P 0 0 1.2725 -5.8033 0.0000 O 0 0 2.4394 -6.5640 0.0000 O 0 0 1.2687 -7.5031 0.0000 C 0 0 1.4502 -8.6893 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 10 1 0 23 18 1 0 M END > CCOP(=O)(OCC)N1C2C1c3ccccc3c4ccccc24 > 81593-13-7 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > 1 > 0 > 1 > 329.33006 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > CSc1ccc(cc1N(=O)O)N(=O)O > 2363-23-7 > CCRIS > 1 > . > KERKLAAN,PRM, BOUTER,S, TE KOPPELE,JM, VERMEULEN,NPE, VAN BLADEREN,PJAND MOHN,GR,MUTAGENICITY OF HALOGENATED AND OTHER SUBSTITUTED DINITROBENZENES INSALMONELLA TYPHIMURIUM TA100 AND DERIVATIVES DEFICI ENT IN GLUTATHIONE(TA100/GSH-) AND NITROREDUCTASE (TA100NR), MUTAT. RES. 176(2):171-180,1987 > 0 > 1 > 0 > 0 > 218.2303 > CV5 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 19 10 1 0 M END > CC(C)NCC(O)COc1ccc(CC(=O)N)cc1 > 29122-68-7 > CCRIS > 0 > ATENOLOL > OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983 > 1 > 0 > 0 > 0 > TRAIN > 266.33608 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 3 0 M END > Cc1cccc(c1)C#N > 620-22-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 117.14788 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 22.0998 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > CCCCCC=CCC=CCCCCCCCC(=O)O > 506-21-8 > CCRIS > 0 > LINOLELAI > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y85 > 1 > 0 > 0 > 0 > TRAIN > 280.44548 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 M END > COC(=O)CCl > 96-34-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 108.5236 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > OC(=O)c1cccc(Cl)c1 > 535-80-8 > VITIC > 0 > CLBZOATEM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 156.5664 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Clc1ccc(Cl)cc1 > 106-46-7 > VITIC > 0 > DICLBENZP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 147.00196 > TRAIN $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.5849 4.8637 0.0000 O 0 0 3.1918 3.8285 0.0000 C 0 0 2.4524 2.5256 0.0000 C 0 0 3.0746 1.1530 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 3 1 0 M END > OCc1cc2ccc3cccnc3c2[nH]1 > 146724-31-4 > CCRIS > 0 > . > FERLIN,MG, CHIARELOTTO,G, BACCICHETTI,F, CARLASSARE,F, TONIOLO,L ANDBORDIN,F, 2-SUBSTITUTED 1H-PYRROLO[3,2-H]QUINOLINE DERIVATIVES: SYNTHESIS ANDASPECTS OF THEIR BIOLOGICAL ACTIVITY, FARMACO 47(12):15 13-1528, 1992 > 0 > 0 > 0 > 1 > 198.22059 > CV1 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 C 0 0 -5.2057 5.9989 0.0000 N 0 0 -6.5026 5.2436 0.0000 C 0 0 -6.4988 4.0436 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.6009 -3.0010 0.0000 C 0 0 -3.9017 -3.7496 0.0000 O 0 0 -3.9048 -5.2504 0.0000 S 0 0 -4.9449 -5.8489 0.0000 O 0 0 -2.8666 -5.8522 0.0000 O 0 0 -3.9067 -6.4504 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 2 0 15 18 1 0 12 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 26 27 1 0 27 28 2 0 27 29 1 0 29 9 1 0 29 19 2 0 M END > CCN(CC)CCNc1ccc(COS(=O)(=O)C)c2Sc3ccccc3C(=O)c12 > 23255-93-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 434.57213 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 O 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -2.5225 -2.8202 0.0000 N 0 0 -3.5737 -3.3991 0.0000 O 0 0 -1.4959 -3.4415 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 1 0 13 5 1 0 13 14 2 0 14 2 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > Oc1ccc2c3ccccc3[nH]c2c1N(=O)O > 153654-35-4 > CCRIS > 0 > . > HOLLOWAY,TC AND BALL,LM, SYNTHESIS AND MUTAGENICITY OF A SERIES OFNITRATED CARBAZOLES AND HYDROXYCARBAZOLES, MUTAGENESIS 8(4):321-327,1993 > 0 > 1 > 0 > 0 > 230.21939 > CV4 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Clc1ccc(C=O)c(Cl)c1 > 874-42-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 175.01206 $$$$ SciTegic02060916132D 25 30 0 0 0 0 999 V2000 -6.0845 -0.4882 0.0000 O 0 0 -5.0500 0.1200 0.0000 C 0 0 -5.0500 1.5500 0.0000 C 0 0 -3.8100 2.2500 0.0000 C 0 0 -2.5400 1.5500 0.0000 C 0 0 -2.5400 0.1200 0.0000 C 0 0 -3.8100 -0.5700 0.0000 C 0 0 -1.3900 -0.6000 0.0000 C 0 0 -1.4100 -2.1300 0.0000 C 0 0 -0.1000 -2.8900 0.0000 C 0 0 -0.1000 -4.4000 0.0000 C 0 0 1.2100 -5.1500 0.0000 C 0 0 2.5200 -4.3800 0.0000 C 0 0 2.5200 -2.8700 0.0000 C 0 0 1.2100 -2.1100 0.0000 C 0 0 1.1900 -0.5700 0.0000 C 0 0 2.4400 0.1200 0.0000 C 0 0 2.4400 1.5500 0.0000 C 0 0 3.7800 2.2900 0.0000 C 0 0 3.7800 3.8300 0.0000 C 0 0 2.4600 4.5900 0.0000 C 0 0 1.1900 3.7700 0.0000 C 0 0 1.1900 2.2500 0.0000 C 0 0 0.0000 1.5500 0.0000 C 0 0 0.0000 0.1200 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 5 1 0 24 25 2 0 25 8 1 0 25 16 1 0 M END > Oc1ccc2c(c1)c3cc4ccccc4c5cc6ccccc6c2c35 > 74339-99-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 318.36735 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 Cl 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 M END > ClC(=O)c1ccccc1Cl > 609-65-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 175.01206 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 M END > CC(=O)OCN(CCCCl)N=O > 312304-87-3 > CCRIS > 1 > . > ISHIKAWA,S SAITOH,N AND MOCHIZUKI,M, SYNTHESIS AND PROPERTIES OF NOVELBIFUNCTIONAL NITROSAMINES WITH OMEGA-CHLOROALKYL GROUPS, CHEM. PHARM. BULL.48(10):1500-1503, 2000 > 0 > 1 > 0 > 1 > 194.61614 > CV4 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 5.8362 -4.7165 0.0000 C 0 0 4.6404 -4.6168 0.0000 O 0 0 4.0000 -3.2600 0.0000 C 0 0 4.8800 -2.0000 0.0000 C 0 0 4.2400 -0.5900 0.0000 C 0 0 4.9350 0.3883 0.0000 O 0 0 2.7000 -0.4500 0.0000 C 0 0 2.0400 0.9300 0.0000 C 0 0 2.7188 1.9196 0.0000 O 0 0 0.5000 1.0500 0.0000 C 0 0 -0.1300 2.4500 0.0000 C 0 0 0.7432 3.6702 0.0000 O 0 0 0.2480 4.7632 0.0000 C 0 0 -1.6600 2.6000 0.0000 C 0 0 -2.5400 1.3200 0.0000 C 0 0 -4.0800 1.1300 0.0000 O 0 0 -4.3800 -0.3300 0.0000 C 0 0 -5.5100 -1.4000 0.0000 O 0 0 -4.8600 -2.8000 0.0000 C 0 0 -3.3300 -2.6100 0.0000 C 0 0 -3.0300 -1.1000 0.0000 C 0 0 -1.9000 0.0000 0.0000 C 0 0 -0.3500 -0.1800 0.0000 C 0 0 0.2600 -1.5800 0.0000 O 0 0 1.8000 -1.7200 0.0000 C 0 0 2.4500 -3.1200 0.0000 C 0 0 1.5865 -4.3469 0.0000 O 0 0 2.0902 -5.4361 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 17 1 0 21 22 1 0 22 15 1 0 22 23 2 0 23 10 1 0 23 24 1 0 24 25 1 0 25 7 1 0 25 26 2 0 26 3 1 0 26 27 1 0 27 28 1 0 M END > COc1cc(O)c2C(=O)c3c(OC)cc4OC5OC=CC5c4c3Oc2c1OC > NOCAS_M38 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 384.33623 > CV4 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 -1.7849 -6.6994 0.0000 C 0 0 -0.7488 -6.0941 0.0000 O 0 0 -0.7554 -4.5938 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 1.8375 -1.5721 0.0000 C 0 0 1.8375 0.0000 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 4.1650 0.0225 0.0000 C 0 0 3.1442 2.1642 0.0000 C 0 0 4.1871 2.7578 0.0000 O 0 0 1.8375 2.9400 0.0000 C 0 0 1.8375 4.1400 0.0000 O 0 0 0.5308 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 -2.0621 2.1642 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -2.0621 0.6533 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 1.8380 -4.5559 0.0000 O 0 0 1.8505 -5.7558 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 18 2 0 22 23 1 0 23 6 1 0 23 24 2 0 24 9 1 0 24 16 1 0 7 25 2 0 25 3 1 0 25 26 1 0 26 27 1 0 M END > COc1ccc2c(cc3N(C)C(=O)C(=O)c4cc5OCOc5c2c34)c1OC > 77784-21-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 365.33619 > CV1 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 C 0 0 3.6377 -2.1009 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 P 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 -2.5738 -0.0191 0.0000 O 0 0 -2.5724 -1.5199 0.0000 C 0 0 -1.2742 -2.2714 0.0000 C 0 0 -1.2758 -3.7714 0.0000 C 0 0 -2.5757 -4.5200 0.0000 C 0 0 -3.8739 -3.7686 0.0000 C 0 0 -3.8723 -2.2686 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 10 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 8 26 1 0 26 27 2 0 27 5 1 0 M END > CC(C)(C)c1ccc(OP(=O)(Oc2ccccc2)Oc3ccccc3)cc1 > 56803-37-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 382.38938 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(Br)CBr > NOCAS_M236 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 201.88774 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 M END > Nc1cc2nc3ccccc3nc2cc1O > 4569-77-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 211.21936 > CV4 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.7316 2.3699 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > Cc1cccc2cc3ccc4ccccc4c3cc12 > 6111-78-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 242.31446 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 2.8611 2.8514 0.0000 O 0 0 3.9000 2.2507 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.5732 1.5119 0.0000 C 0 0 1.5350 0.9101 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.5986 -1.5008 0.0000 C 0 0 1.5591 -2.1005 0.0000 Br 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 3 9 1 0 9 10 1 0 10 11 1 0 M END > OCC(CO)(CCBr)CCBr > 34549-30-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 289.99286 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Cl 0 0 3.6391 -0.6002 0.0000 Cl 0 0 2.6000 -1.2000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > OC(=O)C(Cl)(Cl)Cl > 76-03-9 > VITIC > 0 > TRICLOROA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 163.38714 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -6.5019 3.8721 0.0000 O 0 0 -6.8378 2.7201 0.0000 S 0 0 -8.0036 2.4354 0.0000 O 0 0 -7.6674 3.5871 0.0000 O 0 0 -5.7998 1.6362 0.0000 O 0 0 -4.3418 1.9923 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > OS(=O)(=O)OCc1ccc2ccc3cccc4ccc1c2c34 > 130965-73-0 > CCRIS > 1 > . > SURH,YJ, BLOMQUIST,JC, > 0 > 1 > 0 > 1 > 312.33977 > CV1 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.2688 -5.8520 0.0000 O 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6131 -7.4988 0.0000 C 0 0 -3.9147 -8.2443 0.0000 C 0 0 -5.2111 -7.4898 0.0000 C 0 0 -5.2060 -5.9898 0.0000 C 0 0 -3.9043 -5.2443 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > ON(=O)c1ccccc1C=CC(=O)c2ccccc2 > 7473-93-0 > CCRIS > 0 > . > MULLEN,CA, RASHID,KA AND MUMMA,RO, MUTAGENIC POTENCY OF SOMECONJUGATED NITROAROMATIC COMPOUNDS AND ITS RELATIONSHIP TO STRUCTURE, MUTAT.RES. 188(4): 267-274, 1987 > 0 > 0 > 0 > 0 > 255.26862 > CV3 $$$$ SciTegic02060916132D 52 57 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.8911 1.5017 0.0000 N 0 0 3.8890 3.0026 0.0000 N 0 0 5.1872 3.7556 0.0000 C 0 0 5.1872 5.2557 0.0000 C 0 0 6.4863 6.0057 0.0000 C 0 0 7.7853 5.2557 0.0000 C 0 0 7.7853 3.7557 0.0000 C 0 0 6.4863 3.0057 0.0000 C 0 0 9.0850 6.0061 0.0000 C 0 0 9.0874 7.5062 0.0000 C 0 0 10.3876 8.2542 0.0000 C 0 0 11.6855 7.5021 0.0000 C 0 0 11.6831 6.0021 0.0000 C 0 0 10.3829 5.2542 0.0000 C 0 0 12.9880 8.2478 0.0000 N 0 0 14.2855 7.4935 0.0000 N 0 0 15.5879 8.2392 0.0000 C 0 0 16.8993 7.4874 0.0000 C 0 0 16.8996 6.2874 0.0000 O 0 0 18.1977 8.2325 0.0000 C 0 0 19.4922 7.4804 0.0000 C 0 0 19.4889 6.2804 0.0000 N 0 0 20.7906 8.2256 0.0000 C 0 0 20.7946 9.7229 0.0000 C 0 0 19.5002 10.4750 0.0000 C 0 0 18.2017 9.7298 0.0000 C 0 0 16.9073 10.4819 0.0000 C 0 0 15.5906 9.7368 0.0000 C 0 0 14.2929 10.4904 0.0000 S 0 0 14.2950 11.6904 0.0000 O 0 0 13.2524 9.8926 0.0000 O 0 0 13.2548 11.0924 0.0000 O 0 0 22.0964 10.4698 0.0000 S 0 0 23.1344 9.8677 0.0000 O 0 0 22.0992 11.6698 0.0000 O 0 0 23.1369 11.0675 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 30 1 0 29 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 28 1 0 34 35 1 0 35 36 2 0 36 25 1 0 36 37 1 0 37 38 2 0 37 39 2 0 37 40 1 0 32 41 1 0 41 42 2 0 41 43 2 0 41 44 1 0 8 45 2 0 45 46 1 0 45 47 1 0 47 5 1 0 47 48 2 0 48 2 1 0 7 49 1 0 49 50 2 0 49 51 2 0 49 52 1 0 M END > Nc1ccc2cc(c(N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5c(O)c6c(N)cc(cc6cc5S(=O)(=O)O)S(=O)(=O)O)c(O)c2c1)S(=O)(=O)O > 2429-73-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 764.76156 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 -13.4803 -0.5548 0.0000 C 0 0 -12.4419 -1.1564 0.0000 C 0 0 -11.1406 -0.4088 0.0000 C 0 0 -9.8420 -1.1611 0.0000 C 0 0 -8.5406 -0.4135 0.0000 C 0 0 -7.2420 -1.1658 0.0000 C 0 0 -5.9406 -0.4182 0.0000 C 0 0 -4.6420 -1.1706 0.0000 C 0 0 -3.3407 -0.4229 0.0000 C 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 M END > CCCCCCCCCCC1CO1 > NOCAS_M563 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 184.31836 > CV2 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 -1.7892 -1.0330 0.0000 Cl 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 O 0 0 0.0000 0.8660 0.0000 C 0 0 0.0032 2.3561 0.0000 C 0 0 1.0433 2.9545 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 4 5 1 0 5 6 1 0 M END > ClC1OC1CBr > 129176-04-1 > CCRIS > 1 > . > PEARSON,PG, OMICHINSKI,JG, MYERS,TG, SOEDERLUND,EJ, DYBING,E ANDNELSON,SD, METABOLIC > 0 > 1 > 0 > 1 > 171.42026 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 M END > Cc1ccc2ccccc2c1C > 28804-88-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 156.22368 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -0.0067 7.2009 0.0000 N 0 0 -1.3026 5.2488 0.0000 C 0 0 -2.3428 5.8471 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > Cc1cc(ccc1N)c2ccc(N)c(C)c2 > 119-93-7 > VITIC > 1 > TOLIDINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 212.29023 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.1611 0.6704 0.0000 C 0 0 2.7502 -0.4571 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1.7713 -2.1535 0.0000 C 0 0 3.2417 -2.4501 0.0000 C 0 0 3.7200 -3.8718 0.0000 C 0 0 2.7279 -4.9969 0.0000 C 0 0 1.2576 -4.7003 0.0000 C 0 0 0.7792 -3.2786 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 3 1 0 10 11 2 0 3 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 > 50-06-6 > EPA1 > 1 > BARBEXACL;PHENOBACA;PHENOBAMG;PHENOBARB;PHENOBAAM;PHENOBDIE;PHENOETDA;PHENOBARN;PHENOBASP;PHENOTEAM;PHENOBNMG > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 0 > 232.23528 > TRAIN $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 M END > ON(=O)c1ccc2Cc3ccccc3c2c1 > 5397-37-5 > CCRIS > 1 > . > WATANABE,T, KAJI,H, TAKASHIMA,M, KASAI,T, LEWTAS,J AND HIRAYAMA,T,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 213.23193 > CV2 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 2.5984 -2.7004 0.0000 C 0 0 2.5988 -1.5004 0.0000 C 0 0 1.5595 -2.1002 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.5395 1.3388 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7508 0.0000 C 0 0 5.1976 -1.5016 0.0000 C 0 0 6.4971 -0.7525 0.0000 C 0 0 6.4980 0.7475 0.0000 C 0 0 7.7967 1.4998 0.0000 O 0 0 7.7955 3.0006 0.0000 C 0 0 9.0942 3.7529 0.0000 C 0 0 10.1341 3.1541 0.0000 O 0 0 9.0930 5.2537 0.0000 C 0 0 10.1314 5.8552 0.0000 Cl 0 0 5.1995 1.4984 0.0000 C 0 0 3.9000 0.7492 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 7 14 1 0 14 15 2 0 15 4 1 0 2 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 19 26 1 0 26 27 2 0 27 16 1 0 M END > CC(C)(c1ccc(OCC(O)CCl)cc1)c2ccc(OCC(O)CCl)cc2 > 4809-35-2 > CCRIS > 0 > . > SUEIRO,RA ARAUJO,M SUAREZ,S AND GARRIDO,MJ,MUTAGENIC POTENTIAL OFBISPHENOL A DIGLYCIDYL ETHER (BADGE) AND ITS HYDROLYSIS-DERIVED PRODUCTS IN THEAMES SALMONELLA ASSAY, MUTAGENESIS 16(4):303-307, 2001 > 0 > 0 > 0 > 1 > 413.33473 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 3.2968 3.7367 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 9 1 0 18 13 1 0 M END > O=C1CCc2c1ccc3c2ccc4ccccc34 > 786-66-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 232.27658 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.8193 4.6606 0.0000 C 0 0 -4.0353 5.9336 0.0000 C 0 0 -4.7489 7.2530 0.0000 C 0 0 -6.2483 7.2947 0.0000 C 0 0 -7.0341 6.0170 0.0000 C 0 0 -6.3205 4.6976 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.4153 2.9701 0.0000 C 0 0 -8.8906 2.6991 0.0000 C 0 0 -9.3937 1.2860 0.0000 C 0 0 -8.4213 0.1438 0.0000 C 0 0 -6.9460 0.4147 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 9 16 2 0 16 17 1 0 17 7 1 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > c1ccc(cc1)c2nc(c3ccccc3)c([nH]2)c4ccccc4 > 484-47-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 296.36514 > CV1 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.8365 -3.7777 0.0000 C 0 0 2.7343 -2.9815 0.0000 N 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > Cn1cnc(N=O)c1c2ccccc2 > 111380-09-7 > CCRIS > 1 > . > EHLHARDT,WJ, BEAULIEU,BB AND GOLDMAN,P, MAMMALIAN CELL TOXICITY ANDBACTERIAL MUTAGENICITY OF NITROSOIMIDAZOLES, BIOCHEM. PHARMACOL.37(13):2603-2606, 1988 > 0 > 0 > 0 > 1 > 187.19796 > CV3 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 -4.3975 1.2905 0.0000 C 0 0 -4.3975 0.0905 0.0000 C 0 0 -5.5738 0.7963 0.0000 C 0 0 -6.7501 0.0905 0.0000 C 0 0 -6.7501 -1.2487 0.0000 C 0 0 -5.5738 -1.9183 0.0000 C 0 0 -4.5199 -2.4921 0.0000 C 0 0 -4.3975 -1.2487 0.0000 C 0 0 -3.2212 -1.9183 0.0000 C 0 0 -2.0268 -1.2487 0.0000 C 0 0 -2.0268 0.0905 0.0000 C 0 0 -0.8505 0.7963 0.0000 C 0 0 -0.8505 2.1535 0.0000 C 0 0 -1.4568 1.1179 0.0000 O 0 0 -2.0268 2.8231 0.0000 C 0 0 -3.2212 2.1535 0.0000 C 0 0 -3.2212 0.7963 0.0000 C 0 0 1.0134 1.0315 0.0000 C 0 0 2.1658 1.3662 0.0000 C 0 0 0.0000 -0.9953 0.0000 C 0 0 0.3634 -2.1390 0.0000 O 0 0 -6.8737 -2.6258 0.0000 C 0 0 -7.9132 -2.0262 0.0000 O 0 0 -6.8736 -3.8258 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 2 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 17 11 1 0 13 18 1 0 18 19 2 0 18 20 1 0 20 11 1 0 20 21 1 0 6 22 1 0 22 23 2 0 22 24 1 0 M END > CC12CCCC(C)(C1CCC34CC(O)(CCC23)C(=C)C4O)C(=O)O > 95307-47-4 > CCRIS > 0 > . > COMPADRE,CM, HUSSAIN,RA, NANAYAKKARA,NPD, PEZZUTO,JM AND KINGHORN,AD,MASS SPECTRAL ANALYSIS OF SOME DERIVATIVES AND IN VITRO METABOLITES OF STEVIOL,THE AGLYCONE OF THE NATURAL SWEETENERS, STEVIOSIDE, REBAUDIOSIDE A, ANDRUBUSOSIDE, BIOMED. ENVIRON. MASS SPECTROM. 15(4):211-222, 1988 > 0 > 0 > 0 > 0 > 334.4498 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 4 1 0 7 10 1 0 10 11 2 0 M END > CC(=C)C1CCC(=CC1)C=O > 18031-40-8 > CCRIS > 0 > PERILLALD > FUJITA,H, AOKI,N AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. IX, TOKYO-TORITSU EISEI KENKYUSHOKENKYU NENPO 45:191-199, 1994 > 0 > 0 > 0 > 1 > 150.21756 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > 87-86-5 > VITIC > 0 > PENTACHLO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 266.33654 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.5393 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > CCC=CC=CC=CC=CC=COCCCO > 139953-96-1 > CCRIS > 1 > . > VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1 992 > 0 > 0 > 0 > 1 > 234.33398 > CV1 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 4.0330 -4.0684 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 5 2 0 13 8 1 0 M END > CC(C)Nc1snc2ccccc12 > 774-15-2 > CCRIS > 0 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 192.28068 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.3200 0.7861 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 6 11 1 0 11 12 2 0 12 3 1 0 M END > COc1ccc(CC2CO2)cc1 > 51410-45-8 > CCRIS > 1 > . > ROSMAN,LB, GADDAMIDI,V AND SINSHEIMER,JE, MUTAGENICITY OF ARYLPROPYLENE AND BUTYLENE OXIDES WITH SALMONELLA, MUTAT. RES. 189(3):189-204,1987 > 0 > 1 > 0 > 1 > 164.20108 > CV5 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > NNc1nncc2cccnc12 > 23590-73-0 > CCRIS > 1 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 1 > 0 > 1 > 161.16397 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 4.9372 -1.3609 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 6 1 0 M END > CCN(CC)c1cccc(O)c1 > 91-68-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 165.2322 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 M END > OCNC(=O)C=C > 924-42-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 101.10387 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 C 0 0 -5.1950 1.5032 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 5.1950 -1.5032 0.0000 O 0 0 5.1933 -2.7032 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 2 0 15 7 1 0 15 16 1 0 16 17 2 0 17 5 1 0 17 18 1 0 18 19 2 0 19 3 1 0 19 20 1 0 M END > COc1cc2nc3cc(N)c(OC)cc3nc2cc1N > 125239-64-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 270.28656 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 2.4694 -2.5190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 N 0 0 1.2274 0.8244 0.0000 C 0 0 5.0387 -1.3529 0.0000 N 0 0 6.0772 -0.7516 0.0000 O 0 0 5.0406 -2.5529 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 9 1 0 12 16 1 0 16 17 2 0 16 18 1 0 M END > Cc1cccn2c1nc3c(C)c(cnc23)N(=O)O > 98046-74-3 > CCRIS > 1 > . > N'GOY,K, SAINT-RUF,G AND DE MEESTER,C, MUTAGENICITY OF SOMEDERIVATIVES OF DIPYRIDO[1,2-A:3',2'-D]IMIDAZOLES IN SALMONELLA TYPHIMURIUM WITHMETABOLIC ACTIVATION > 0 > 0 > 0 > 0 > 244.24927 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 2.5987 1.5004 0.0000 C 0 0 3.8991 0.7525 0.0000 C 0 0 5.1969 1.5046 0.0000 C 0 0 5.1945 3.0046 0.0000 C 0 0 3.8943 3.7525 0.0000 C 0 0 2.5964 3.0004 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 3 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > Oc1c(cccc1N(=O)O)c2ccccc2 > 4291-30-9 > CCRIS > 0 > . > SUZUKI,J, SATO,T AND SUZUKI,S, HYDROXYNITROBIPHENYLS PRODUCED BYPHOTOCHEMICAL REACTION OF BIPHENYL IN AQUEOUS NITRATE SOLUTION AND THEIRMUTAGENICITIES, CHEM. PHARM. BULL. 33(6):2507-2515, 1985 > 0 > 0 > 0 > 0 > 217.22063 > CV4 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 M END > OCc1ccc(cc1)N(=O)O > 619-73-8 > CCRIS > 0 > . > JUNEJA,TR, BALA,A, KUMAR,P AND GUPTA,RL, MUTAGENICITY OF NITROBENZYLDERIVATIVES: POTENTIAL BIOREDUCTIVE ANTICANCER AGENTS, MUTAT. RES.348(3):137-145, 1995 > 0 > 1 > 0 > 0 > 155.15126 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 11 15 1 0 15 16 2 0 16 8 1 0 6 17 1 0 17 18 1 0 17 19 2 0 19 2 1 0 M END > Clc1cc(Cl)c(Oc2ccc(NC=O)cc2)c(Cl)c1 > 68906-23-0 > CCRIS > 1 > . > MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995 > 0 > 0 > 0 > 1 > 316.56711 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 6.3711 -2.8886 0.0000 C 0 0 6.0065 -1.7453 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 2 0 17 18 1 0 18 19 1 0 19 7 1 0 19 11 2 0 8 20 1 0 20 3 1 0 20 21 2 0 M END > COC1=CC(=O)c2c(ncc3c4CCCCc4[nH]c23)C1=O > 113124-69-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 282.29395 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.2535 -9.7611 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 2 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > CCCOC(=O)C=Cc1oc(cc1)N(=O)O > 90147-18-5 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 227.21391 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 M END > CCCC(=C)C=O > 1070-13-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 98.143 $$$$ SciTegic02060916132D 4 3 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.3394 0.1503 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 M END > CC(C)N > 75-31-0 > VITIC > 0 > IPROPLATI;ISOPROAMI;JM-147;JM-6 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 59.11026 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.3999 0.0000 0.0000 N 0 0 11.4393 0.5997 0.0000 O 0 0 10.3999 -1.2000 0.0000 O 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 4.1649 -2.1026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > CCCCN(CCON(=O)O)N(=O)O > 82486-82-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 211.21628 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.5642 -5.0103 0.0000 C 0 0 5.3142 -3.7112 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 1 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 M END > C(Oc1ccc(cc1)c2ccccc2)C3CO3 > 4698-96-8 > CCRIS > 1 > . > ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988 > 0 > 1 > 0 > 1 > 226.27046 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 S 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 11 2 1 0 11 6 2 0 M END > Cc1cccc2sc(N)nc12 > 1477-42-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 164.22752 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 6.7356 2.5958 0.0000 C 0 0 6.2225 1.5111 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 2 0 M END > Cc1cccc(c1)c2oc3ccccc3n2 > 14625-58-2 > CCRIS > 0 > . > UCUCU,U, ISIKDAG,I, GUENDOGDU,N AND MERCANGOZ,A, SYNTHESIS OF SOME2-ARYL-BENZOXAZOLE DERIVATIVES AND INVESTIGATION OF THEIR MUTAGENICITY, J. FAC.PHARM. GAZI UNIV. 12(2):165-172, 1995 > 0 > 0 > 0 > 0 > 209.24324 > CV5 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.3415 1.7397 0.0000 C 0 0 4.5407 0.8460 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 8 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 3 1 0 17 7 1 0 M END > CCn1c(N)nc2c3nc(C)cnc3ccc12 > 99601-31-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 227.26511 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 2.5972 1.5031 0.0000 C 0 0 2.5951 3.0039 0.0000 C 0 0 3.3408 4.2142 0.0000 C 0 0 1.8408 4.2089 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.3200 0.7861 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 0.0031 -3.0008 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 1.9792 -5.0003 0.0000 C 0 0 2.7246 -3.6986 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 3 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 12 1 0 10 15 1 0 15 16 2 0 15 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 19 1 0 M END > O=C1N(CC2CO2)C(=O)N(CC3CO3)C(=O)N1CC4CO4 > NOCAS_M108 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 297.264 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 3.5871 -1.5034 0.0000 O 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.4513 -2.0201 0.0000 C 0 0 -2.1396 -3.4874 0.0000 C 0 0 -0.5701 -4.1788 0.0000 C 0 0 0.0400 -5.5491 0.0000 C 0 0 -0.8417 -6.7626 0.0000 C 0 0 -0.2315 -8.1329 0.0000 C 0 0 1.2602 -8.2897 0.0000 C 0 0 2.1419 -7.0762 0.0000 C 0 0 1.5318 -5.7059 0.0000 C 0 0 2.4135 -4.4923 0.0000 C 0 0 1.8032 -3.1233 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 2 1 0 18 19 1 0 19 10 1 0 19 20 2 0 20 3 1 0 20 7 1 0 M END > O=C1c2cccc3ccc4c5ccccc5cc1c4c23 > 86853-91-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 254.28209 > CV2 $$$$ SciTegic02060916132D 83 90 0 0 0 0 999 V2000 -7.5349 1.3610 0.0000 C 0 0 -6.4976 0.7577 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 5.1950 1.5032 0.0000 O 0 0 5.1928 3.0040 0.0000 C 0 0 6.4893 3.7586 0.0000 C 0 0 6.4841 5.2586 0.0000 C 0 0 7.7828 6.0108 0.0000 O 0 0 9.0841 5.2630 0.0000 C 0 0 10.3832 6.0130 0.0000 C 0 0 11.6822 5.2630 0.0000 C 0 0 12.7214 5.8630 0.0000 O 0 0 11.6822 3.7630 0.0000 C 0 0 12.9804 3.0099 0.0000 O 0 0 12.9787 1.8099 0.0000 C 0 0 10.3832 3.0130 0.0000 C 0 0 10.3832 1.8130 0.0000 C 0 0 9.0841 3.7630 0.0000 O 0 0 5.1825 6.0041 0.0000 C 0 0 5.1742 7.5049 0.0000 O 0 0 3.8708 8.2489 0.0000 C 0 0 3.8642 9.4489 0.0000 O 0 0 2.8347 7.6435 0.0000 C 0 0 3.8860 5.2496 0.0000 C 0 0 2.8447 5.8460 0.0000 C 0 0 3.8912 3.7496 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -3.8968 -0.7501 0.0000 C 0 0 -5.1981 -1.4978 0.0000 O 0 0 -5.2021 -2.9986 0.0000 C 0 0 -6.5016 -3.7479 0.0000 C 0 0 -6.5026 -5.2479 0.0000 C 0 0 -7.8044 -5.9948 0.0000 O 0 0 -9.1026 -5.2416 0.0000 C 0 0 -10.4048 -5.9862 0.0000 C 0 0 -11.7007 -5.2309 0.0000 C 0 0 -13.0020 -5.9786 0.0000 O 0 0 -13.0061 -7.4795 0.0000 C 0 0 -14.3056 -8.2287 0.0000 C 0 0 -14.3066 -9.7287 0.0000 C 0 0 -14.2790 -10.9284 0.0000 C 0 0 -15.3310 -9.1038 0.0000 O 0 0 -13.0080 -10.4795 0.0000 C 0 0 -13.0059 -11.9804 0.0000 O 0 0 -11.7056 -12.7298 0.0000 C 0 0 -11.7039 -13.9298 0.0000 O 0 0 -10.6670 -12.1287 0.0000 C 0 0 -11.7085 -9.7304 0.0000 C 0 0 -10.6696 -10.3311 0.0000 C 0 0 -11.7075 -8.2304 0.0000 O 0 0 -11.6945 -3.7309 0.0000 C 0 0 -12.7313 -3.1266 0.0000 O 0 0 -10.3924 -2.9863 0.0000 C 0 0 -10.3875 -1.7863 0.0000 C 0 0 -9.0965 -3.7416 0.0000 O 0 0 -5.2041 -5.9987 0.0000 C 0 0 -5.2048 -7.1987 0.0000 O 0 0 -3.9045 -5.2496 0.0000 C 0 0 -2.8657 -5.8503 0.0000 C 0 0 -3.9035 -3.7496 0.0000 O 0 0 -5.1928 3.0040 0.0000 C 0 0 -4.1526 3.6022 0.0000 O 0 0 -6.4910 3.7571 0.0000 C 0 0 -7.5313 3.1589 0.0000 O 0 0 -6.4889 5.2579 0.0000 C 0 0 -5.4486 5.8561 0.0000 C 0 0 -7.5269 5.8600 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 21 22 1 0 20 23 1 0 23 24 1 0 23 25 1 0 25 16 1 0 14 26 1 0 26 27 1 0 27 28 1 0 28 29 2 0 28 30 1 0 26 31 1 0 31 32 1 0 31 33 1 0 33 12 1 0 10 34 2 0 34 35 1 0 34 36 1 0 36 37 1 0 36 38 2 0 38 8 1 0 38 39 1 0 39 40 1 0 39 41 2 0 41 6 1 0 41 42 1 0 42 43 2 0 42 44 1 0 44 4 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 55 56 1 0 56 57 1 0 56 58 1 0 56 59 1 0 59 60 1 0 60 61 1 0 61 62 2 0 61 63 1 0 59 64 1 0 64 65 1 0 64 66 1 0 66 54 1 0 52 67 1 0 67 68 1 0 67 69 1 0 69 70 1 0 69 71 1 0 71 50 1 0 48 72 1 0 72 73 1 0 72 74 1 0 74 75 1 0 74 76 1 0 76 46 1 0 3 77 1 0 77 78 2 0 77 79 1 0 79 80 1 0 79 81 1 0 81 82 1 0 81 83 1 0 M END > COC(C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)C)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC6CC(OC7CC(OC8CC(C)(O)C(OC(=O)C)C(C)O8)C(O)C(C)O7)C(O)C(C)O6)C(=O)C(O)C(C)O > 7059-24-7 > CCRIS > 0 > . > SAKAMOTO,Y, FUJIKAWA,K, NAGAYABU,O, YAMAMOTO,KS AND SAMEJIMA,K, TRIPLESHORT-TERM TESTS WITH BACTERIA AND DROSOPHILA FOR ASSESSMENT OF MUTAGENICITY OFANTINEOPLASTICS, TAKEDA KENKYUSHOHO 44(1/2):96-116, 1985 > 0 > 0 > 0 > 0 > 1183.24538 > CV3 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 5.3415 1.7397 0.0000 C 0 0 4.5407 0.8460 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 7 1 0 M END > CCn1c(N)nc2c3cccnc3ccc12 > 99601-33-9 > CCRIS > 1 > . > JAEGERSTAD,M AND GRIVAS,S, THE SYNTHESIS AND MUTAGENICITY OF THE3-ETHYL ANALOGUES OF THE POTENT MUTAGENS IQ, MEIQ, MEIQX AND ITS 3,7-DIMETHYLISOMER, MUTAT. RES. 144(3):131-136, 1985 > 0 > 1 > 0 > 1 > 212.25048 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 F 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 2.8608 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 F 0 0 6.2394 0.5997 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 8 10 1 0 M END > FC(F)OC(F)(F)C(F)Cl > 13838-16-9 > EPA2 > 0 > ENFLURANE > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 184.49239 > CV2 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 12 14 2 0 14 5 1 0 14 15 1 0 M END > ClC=C(Cl)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > 29086-39-3 > CCRIS > 0 > . > TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985 > 0 > 0 > 0 > 1 > 345.26454 > CV2 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 O 0 0 -3.6267 -2.9927 0.0000 S 0 0 -2.5905 -3.5979 0.0000 O 0 0 -2.5844 -2.3981 0.0000 O 0 0 -4.9300 -3.7369 0.0000 C 0 0 -4.9371 -5.2369 0.0000 C 0 0 -6.2397 -5.9808 0.0000 C 0 0 -7.5351 -5.2246 0.0000 C 0 0 -8.5772 -5.8197 0.0000 F 0 0 -7.5280 -3.7247 0.0000 C 0 0 -6.2255 -2.9808 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 2 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 22 16 1 0 11 23 1 0 23 24 2 0 24 8 1 0 24 25 1 0 25 6 1 0 M END > COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(F)cc3)cc2[nH]1 > 90509-02-7 > CCRIS > 0 > LUXABENDA > ORTIZ,AI, POLLASTRINI,MT, BAREA,M AND ORDONEZ,D, BACTERIAL MUTAGENICEVALUATION OF LUXABENDAZOLE, A NEW BROAD SPECTRUM ANTHELMINTIC, WITH THESALMONELLA TYPHIMURIUM HIS- AND THE ESCHERICHIA COLI TRYP- R EVERSION TESTS,MUTAGENESIS 11(1):27-31, 1996 > 0 > 0 > 0 > 0 > 365.33628 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 O 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 8 11 2 0 11 3 1 0 11 12 1 0 M END > COc1cc(N)cc(OC)c1N > 110783-84-1 > CCRIS > 0 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 1 > 0 > 0 > 1 > TRAIN > 168.19308 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 7.2450 -6.3255 0.0000 Cl 0 0 6.0699 -6.0824 0.0000 C 0 0 5.5974 -4.6579 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 3.6552 -2.9294 0.0000 C 0 0 4.4530 -2.0330 0.0000 O 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 3.6500 2.9355 0.0000 C 0 0 4.1182 4.3614 0.0000 C 0 0 5.5870 4.6698 0.0000 C 0 0 5.9614 5.8100 0.0000 Cl 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 10 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 8 1 0 22 17 1 0 M END > ClCCCC(=O)N=C1SN(C(=O)CCCCl)c2ccccc12 > 148174-24-7 > CCRIS > 0 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 1 > 359.27074 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 -0.4500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.3394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > CC(C)(Cl)Cl > 594-20-7 > CCRIS > 0 > . > TORNERO-VELEZ,R ROSS,MK GRANVILLE,C LASKEY,J JONES,JP DEMARINI,DM ANDEVANS,MV, METABOLISM AND MUTAGENICITY OF SOURCE WATER CONTAMINANTS1,3-DICHLOROPROPANE AND 2,2-DICHLOROPROPANE, DRUG METABOL. DISPOS . 32(1):123-131, 2004 > 1 > 0 > 0 > 0 > TRAIN > 112.98574 $$$$ SciTegic02060916132D 41 40 0 0 0 0 999 V2000 10.6519 -8.8579 0.0000 C 0 0 11.6913 -8.2582 0.0000 C 0 0 11.6928 -6.7574 0.0000 O 0 0 10.3942 -6.0049 0.0000 C 0 0 9.3542 -6.6036 0.0000 O 0 0 10.3956 -4.5041 0.0000 C 0 0 11.4356 -3.9054 0.0000 C 0 0 9.0971 -3.7516 0.0000 C 0 0 9.0985 -2.2508 0.0000 C 0 0 8.0597 -1.6502 0.0000 C 0 0 10.3985 -1.5008 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 1.2000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 16.9013 2.2508 0.0000 C 0 0 15.8624 2.8515 0.0000 C 0 0 15.5747 1.4886 0.0000 C 0 0 14.7094 1.9898 0.0000 C 0 0 18.2013 3.0008 0.0000 C 0 0 18.2024 4.2008 0.0000 O 0 0 19.2401 2.4002 0.0000 O 0 0 15.6030 -1.5008 0.0000 C 0 0 14.5648 -2.1026 0.0000 O 0 0 16.9038 -2.2494 0.0000 O 0 0 16.9069 -3.7502 0.0000 C 0 0 17.9470 -4.3487 0.0000 C 0 0 12.9999 -1.5007 0.0000 C 0 0 12.1342 -2.0013 0.0000 O 0 0 14.0393 -2.1004 0.0000 O 0 0 9.1022 0.7539 0.0000 C 0 0 8.0615 0.1564 0.0000 O 0 0 9.1053 2.2547 0.0000 O 0 0 7.8075 3.0086 0.0000 C 0 0 7.8100 4.2086 0.0000 C 0 0 7.7719 -3.0131 0.0000 C 0 0 6.7336 -2.4116 0.0000 O 0 0 7.7702 -4.0131 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 19 23 1 0 23 24 2 0 23 25 1 0 17 26 1 0 26 27 2 0 26 28 1 0 28 29 1 0 29 30 1 0 14 31 1 0 31 32 2 0 31 33 1 0 12 34 1 0 34 35 2 0 34 36 1 0 36 37 1 0 37 38 1 0 9 39 1 0 39 40 2 0 39 41 1 0 M END > CCOC(=O)C(C)CC(C)(CC(CC(C)(CC(CC(C)(CC)C(=O)O)C(=O)OCC)C(=O)O)C(=O)OCC)C(=O)O > NOCAS_M15 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 588.68422 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5988 1.5004 0.0000 C 0 0 -2.5996 2.7004 0.0000 Cl 0 0 -3.6378 0.9001 0.0000 Cl 0 0 -3.6383 2.0999 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > Clc1ccc(cc1Cl)C(Cl)(Cl)Cl > 13014-24-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 264.36372 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2609 1.3502 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 M END > CC(C)(C)ON=O > 540-80-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 103.11975 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 0 M END > Oc1ccc(cc1)N=O > 104-91-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 123.1094 > CV4 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 N 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 4 15 1 0 M END > CC1=NC(=CC2C1Nc3ccccc23)N > 62450-07-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 199.25172 > CV1 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 3.7791 3.6578 0.0000 C 0 0 3.8644 2.4608 0.0000 C 0 0 2.6200 1.6200 0.0000 C 0 0 1.5300 2.2500 0.0000 C 0 0 0.0800 1.6900 0.0000 C 0 0 0.1001 0.4902 0.0000 C 0 0 -1.2700 2.1600 0.0000 C 0 0 -2.3695 2.6407 0.0000 C 0 0 -0.2587 2.8059 0.0000 O 0 0 -2.5600 1.4700 0.0000 C 0 0 -3.5943 2.0784 0.0000 O 0 0 -2.5400 0.2400 0.0000 O 0 0 -1.4200 -0.7900 0.0000 C 0 0 -1.3900 -2.4900 0.0000 C 0 0 -2.2900 -3.8500 0.0000 C 0 0 -1.2400 -5.0900 0.0000 C 0 0 0.3000 -4.4700 0.0000 N 0 0 0.3672 -5.6681 0.0000 C 0 0 1.8500 -4.9000 0.0000 C 0 0 2.7300 -3.4500 0.0000 C 0 0 1.6800 -2.2700 0.0000 C 0 0 1.5700 -0.8500 0.0000 O 0 0 2.6500 0.0600 0.0000 C 0 0 3.7429 -0.4355 0.0000 O 0 0 0.1600 -2.8900 0.0000 C 0 0 0.0792 -1.6927 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 3 1 0 23 24 2 0 21 25 1 0 25 14 1 0 25 17 1 0 25 26 1 0 M END > CC=C1CC(C)C(C)(O)C(=O)OCC2=CCN3(C)CCC(OC1=O)C23O > 2318-18-5 > CCRIS > 1 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 0 > 0 > 0 > 367.43665 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -5.2030 4.9560 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 -6.2452 3.1579 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 5 1 0 16 17 2 0 2 18 1 0 M END > CC(=CCC1=C(O)C(=O)c2ccccc2C1=O)C > 84-79-7 > EPA1 > 0 > LAPACHOL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 242.26986 > CV4 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -5.1933 2.7032 0.0000 O 0 0 -5.1950 1.5032 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 4.9360 1.3500 0.0000 O 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 10 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 7 1 0 20 21 2 0 21 3 1 0 M END > OCc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1 > 481-73-2 > CCRIS > 1 > . > MOROOKA,N, NAKANO,S, ITOI,N AND UENO,Y, THE CHEMICAL STRUCTURE AND THEMUTAGENICITY OF EMODIN METABOLITES, AGRIC. BIOL. CHEM. 54(5):1247-1252,1990 > 0 > 1 > 0 > 1 > 286.23629 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 Cl 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.8526 -1.3510 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 7 1 0 14 15 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Nc1ccc(Oc2c(Cl)cc(Cl)cc2Cl)cc1 > 26306-61-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 288.55702 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.9760 -1.9598 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -4.2918 -1.9628 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -4.2950 0.7495 0.0000 C 0 0 -1.9399 0.8968 0.0000 N 0 0 -0.6588 0.1464 0.0000 C 0 0 0.6405 0.8968 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 3.0746 1.1530 0.0000 N 0 0 4.2483 0.9031 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 2 1 0 18 12 2 0 M END > Cc1cc2nc(C)c(C)nc2c3nc(N)n(C)c13 > 132898-07-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 241.2917 > CV2 $$$$ SciTegic02060916132D 26 29 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.9998 1.5775 0.0000 O 0 0 -4.9980 3.0784 0.0000 C 0 0 -3.9579 3.6768 0.0000 O 0 0 -6.2964 3.8312 0.0000 C 0 0 -6.2968 5.3312 0.0000 C 0 0 -7.5960 6.0809 0.0000 C 0 0 -8.8949 5.3307 0.0000 C 0 0 -8.8946 3.8307 0.0000 C 0 0 -7.5954 3.0809 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 2 0 15 16 1 0 16 17 2 0 17 5 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 M END > CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)c4ccccc4 > 99240-68-3 > CCRIS > 0 > . > CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985 > 0 > 1 > 0 > 0 > 343.37528 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 6 2 0 13 14 1 0 14 15 2 0 15 4 1 0 15 16 1 0 M END > CCNc1cc2OC(=O)C=C(C)c2cc1C > 26078-25-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 217.26369 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 S 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6332 -2.2426 0.0000 N 0 0 -2.8264 -2.1154 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 8 9 1 0 9 10 2 0 M END > OC(=O)C1CSCN1N=O > 88381-44-6 > CCRIS > 0 > . > UMANO,K, SHIBAMOTO,T, FERNANDO,SY AND WEI,CI, MUTAGENICITY OF2-HYDROXYALKYL-N- NITROSOTHIAZOLIDINES, FOOD CHEM. TOXICOL. 22(4):253-259,1984 > 0 > 1 > 0 > 1 > 162.16703 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M END > CN(C)c1ccncc1 > 1122-58-3 > EPA1 > 0 > DIMEAMIP4 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 122.1677 > CV1 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 4.9742 5.8074 0.0000 O 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 15 1 0 5 21 1 0 21 22 2 0 22 2 1 0 M END > Oc1ccc(Nc2c3ccccc3nc4ccccc24)cc1 > 61421-83-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 286.32726 > CV1 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 1.4426 -7.1263 0.0000 C 0 0 1.2171 -5.9477 0.0000 N 0 0 0.0835 -5.5540 0.0000 C 0 0 2.3520 -4.9657 0.0000 C 0 0 3.4856 -5.3593 0.0000 O 0 0 2.0706 -3.4942 0.0000 C 0 0 3.1059 -2.4034 0.0000 N 0 0 2.3849 -1.0353 0.0000 C 0 0 3.0874 0.3143 0.0000 C 0 0 2.4219 1.7563 0.0000 N 0 0 0.9429 2.0521 0.0000 C 0 0 0.5151 3.4906 0.0000 C 0 0 1.5174 4.6060 0.0000 C 0 0 1.0544 6.0327 0.0000 C 0 0 -0.4127 6.3451 0.0000 C 0 0 -1.4168 5.2308 0.0000 C 0 0 -0.9538 3.8040 0.0000 C 0 0 -1.7573 2.9127 0.0000 Cl 0 0 0.0000 1.1277 0.0000 C 0 0 -1.3126 1.8857 0.0000 C 0 0 -2.6437 1.1277 0.0000 C 0 0 -3.6812 1.7308 0.0000 Cl 0 0 -2.6437 -0.3882 0.0000 C 0 0 -1.3126 -1.1462 0.0000 C 0 0 0.0000 -0.3882 0.0000 C 0 0 0.8689 -1.3311 0.0000 N 0 0 0.6840 -2.8471 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 11 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 21 23 2 0 23 24 1 0 24 25 2 0 25 19 1 0 25 26 1 0 26 8 1 0 26 27 1 0 27 6 2 0 M END > CN(C)C(=O)c1nc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n2n1 > 50330-59-1 > CCRIS > 0 > 450247 > WAKISAKA,Y AND NISHIMOTO,Y, MUTAGENICITY STUDY ON A NEW SLEEP INDUCER,A 1H-1,2,4-TRIAZOLYLBENZOPHENONE DERIVATIVE (450191-S), AND ITS METABOLITE INBACTERIA, IYAKUHIN KENKYU 18(1):12-20, 1987 > 0 > 0 > 0 > 0 > 400.26129 > CV1 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 S 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 M END > OC(=O)CS > 68-11-1 > VITIC > 0 > THIOGSBNA;AUROGLYCA;THIOGBINA;THIOGCTCA;THIOGCTSR;THIOGLYCO > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 92.11696 $$$$ SciTegic02060916132D 33 32 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 16.8999 1.9500 0.0000 O 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.7392 0.1503 0.0000 C 0 0 13.0030 -1.5008 0.0000 O 0 0 14.3038 -2.2494 0.0000 C 0 0 15.3420 -1.6476 0.0000 O 0 0 14.3069 -3.7502 0.0000 C 0 0 15.6077 -4.4988 0.0000 C 0 0 15.6108 -5.9996 0.0000 C 0 0 16.9116 -6.7482 0.0000 C 0 0 16.9147 -8.2490 0.0000 C 0 0 18.2155 -8.9975 0.0000 C 0 0 18.2180 -10.1975 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 12 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 M END > CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC > 538-23-8 > VITIC > 1 > SEFSOL668 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 470.68229 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 O 0 0 2.5889 0.0182 0.0000 O 0 0 1.7138 1.2033 0.0000 C 0 0 2.0825 2.3453 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 7 1 0 13 14 2 0 14 4 1 0 M END > ON(=O)c1ccc2C(=O)OC(=O)c2c1 > 5466-84-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 195.129 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -3.3385 0.7771 0.0000 N 0 0 -3.3407 -0.4229 0.0000 C 0 0 -4.3812 -1.0207 0.0000 O 0 0 -2.0420 -1.1753 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > NC(=O)CC1CO1 > NOCAS_M2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 101.10388 > CV4 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 N 0 0 -1.3070 5.2502 0.0000 C 0 0 -0.2688 5.8520 0.0000 O 0 0 -2.6078 5.9988 0.0000 C 0 0 -2.6109 7.4996 0.0000 C 0 0 -3.9118 8.2481 0.0000 C 0 0 -3.9149 9.7490 0.0000 C 0 0 -5.2157 10.4975 0.0000 C 0 0 -5.2188 11.9983 0.0000 C 0 0 -6.5196 12.7469 0.0000 C 0 0 -6.5221 13.9469 0.0000 C 0 0 -7.5578 12.1451 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 5 19 2 0 19 20 1 0 20 21 2 0 21 3 1 0 21 22 1 0 M END > COc1cc(CNC(=O)CCCCCCC(C)C)ccc1O > 19408-84-5 > EPA1 > 1 > DIHCAPSAI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 307.42776 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5934 -4.2039 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 3 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > OC(C#N)c1ccccc1 > NOCAS_M496 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 133.14728 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -2.8664 3.6008 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -4.9447 3.6050 0.0000 O 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 5 1 0 M END > CC(=O)Nc1ccc2ccccc2n1 > 50502-17-5 > CCRIS > 0 > . > JORDAN,VC, LABABIDI,MK AND LANGAN-FAHEY,S, SUPPRESSION OF MOUSEMAMMARY TUMORIGENESIS BY LONG-TERM TAMOXIFEN THERAPY, J. NATL. CANCER INST.83:492-496, 1991 > 0 > 0 > 0 > 0 > 186.2099 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 2 1 0 M END > CC1=C(O)C(=O)CC1 > 80-71-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 112.12651 > CV1 $$$$ SciTegic02060916132D 42 41 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 N 0 0 24.6998 0.7500 0.0000 C 0 0 25.9998 0.0000 0.0000 C 0 0 27.2998 0.7500 0.0000 N 0 0 28.5998 0.0000 0.0000 C 0 0 28.5998 -1.2000 0.0000 O 0 0 29.8998 0.7500 0.0000 C 0 0 31.1998 0.0000 0.0000 C 0 0 32.4998 0.7500 0.0000 C 0 0 33.7997 0.0000 0.0000 C 0 0 35.0997 0.7500 0.0000 C 0 0 36.3997 0.0000 0.0000 C 0 0 37.6997 0.7500 0.0000 C 0 0 38.9997 0.0000 0.0000 C 0 0 40.2997 0.7500 0.0000 C 0 0 41.5997 0.0000 0.0000 C 0 0 42.8997 0.7500 0.0000 C 0 0 44.1997 0.0000 0.0000 C 0 0 45.4997 0.7500 0.0000 C 0 0 46.7996 0.0000 0.0000 C 0 0 48.0996 0.7500 0.0000 C 0 0 49.3996 0.0000 0.0000 C 0 0 50.4390 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 M END > CCCCCCCCCCCCCCCCCC(=O)NCCNC(=O)CCCCCCCCCCCCCCCCC > 110-30-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 593.02224 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 1 0 7 9 2 0 9 2 1 0 M END > Nc1nc(Cl)cc(Cl)n1 > 56-05-3 > EPA1 > 0 > PY-11 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 163.99272 > CV5 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 0.0446 3.6095 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 Cl 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 1 0 13 4 1 0 13 8 2 0 M END > ON(=O)c1cccc2c(Cl)nsc12 > 41533-75-9 > CCRIS > 1 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > 1 > 0 > 0 > 216.6448 > CV5 $$$$ SciTegic02060916132D 29 30 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 3.8995 0.7554 0.0000 C 0 0 4.9385 1.3557 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 -5.1977 2.9828 0.0000 C 0 0 -6.2400 3.5774 0.0000 O 0 0 -5.1903 1.4820 0.0000 N 0 0 -6.4859 0.7245 0.0000 C 0 0 -6.4801 -0.4755 0.0000 C 0 0 -3.8882 0.7357 0.0000 C 0 0 -3.8837 -0.4643 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 17 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 22 23 1 0 21 24 1 0 24 25 1 0 10 26 2 0 26 27 1 0 27 28 2 0 28 8 1 0 28 29 1 0 M END > CCN(CC)C(=O)c1cc(Cc2ccc(N)c(c2)C(=O)N(CC)CC)ccc1N > 173450-37-8 > CCRIS > 0 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 0 > 396.52577 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.8509 -5.8560 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 Cl 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CC(Cl)C(=O)NCc1ccccc1 > 24752-66-7 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 0 > 197.66137 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 2.5312 2.1277 0.0000 C 0 0 1.7700 1.2000 0.0000 N 0 0 0.9600 2.0000 0.0000 C 0 0 0.3492 3.0329 0.0000 O 0 0 0.9500 0.5600 0.0000 C 0 0 0.0200 1.8700 0.0000 C 0 0 -1.4900 1.3800 0.0000 C 0 0 -2.8800 2.1800 0.0000 C 0 0 -4.2600 1.3700 0.0000 C 0 0 -4.2600 -0.1900 0.0000 C 0 0 -2.8800 -1.0100 0.0000 C 0 0 -2.8800 -2.2100 0.0000 O 0 0 -1.4900 -0.2100 0.0000 C 0 0 0.0200 -0.7000 0.0000 N 0 0 0.6000 -2.1900 0.0000 C 0 0 0.4147 -3.3756 0.0000 O 0 0 1.6100 -0.9500 0.0000 C 0 0 2.1454 -2.3135 0.0000 C 0 0 3.3312 -2.4972 0.0000 O 0 0 3.2800 -0.9400 0.0000 S 0 0 2.5400 0.4700 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 11 13 1 0 13 7 1 0 13 14 1 0 14 5 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 2 1 0 17 18 1 0 18 19 1 0 17 20 1 0 20 21 1 0 21 5 1 0 M END > CN1C(=O)C23CC4=CC=CC(O)C4N2C(=O)C1(CO)SS3 > 67-99-2 > CCRIS > 0 > GLIOTOXIN > NIEMINEN,SM MAKI-PAAKKANEN,J HIRVONEN,MR ROPONEN,M AND VON WRIGHT,A,GENOTOXICITY OF GLIOTOXIN, A SECONDARY METABOLITE OF ASPERGILLUS FUMIGATUS, IN ABATTERY OF > 0 > 0 > 0 > 0 > 326.39126 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.3039 3.7494 0.0000 C 0 0 -1.3092 5.2494 0.0000 C 0 0 -2.6108 5.9949 0.0000 C 0 0 -3.9073 5.2404 0.0000 C 0 0 -4.9486 5.8368 0.0000 N 0 0 -3.9021 3.7404 0.0000 C 0 0 -2.6005 2.9949 0.0000 C 0 0 1.2953 3.7535 0.0000 C 0 0 1.2948 5.2536 0.0000 C 0 0 2.5936 6.0040 0.0000 C 0 0 3.8929 5.2545 0.0000 C 0 0 4.9319 5.8549 0.0000 N 0 0 3.8935 3.7545 0.0000 C 0 0 2.5947 3.0040 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 4 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 13 15 1 0 15 16 2 3 16 10 1 0 9 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 M END > Cc1cc(ccc1N)C(=C2C=CC(N)C=C2)c3ccc(N)cc3 > 632-99-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 303.40084 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1821 -3.0099 0.0000 C 0 0 -4.1399 -3.6048 0.0000 O 0 0 -6.2181 -3.6153 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 12 14 1 0 14 15 2 0 14 16 1 0 5 17 1 0 17 18 2 0 18 2 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > Nc1ccc(Cc2ccc(N)c(c2)C(=O)O)cc1C(=O)O > 7330-46-3 > CCRIS > 0 > . > TAKAGI,Y, ENDOH,O, GOTO,S, KOHZAKI,K AND MATSUSHITA,H, MUTAGENICITY OFDIAMINODIPHENYLMETHANE AND RELATED COMPOUNDS, KANKYO KAGAKU 5(4):841-845,1995 > 0 > 1 > 0 > 1 > 286.28265 > CV3 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -5.9662 3.1317 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -4.9364 4.9369 0.0000 O 0 0 -3.6267 2.9927 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -4.9162 0.7376 0.0000 C 0 0 -5.9576 1.3338 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 11 1 0 15 16 2 0 16 8 1 0 M END > CC(=O)OC(C=C)c1ccc2OCOc2c1 > 34627-78-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 220.22128 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -5.7602 0.2253 0.0000 O 0 0 -4.7022 0.7916 0.0000 N 0 0 -4.6640 1.9910 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 1.7385 4.4541 0.0000 N 0 0 0.6949 5.0465 0.0000 O 0 0 2.7731 5.0620 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 4 1 0 13 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc2ccc3ccc(cc3c2c1)N(=O)O > 100527-20-6 > CCRIS > 1 > . > SERA,N, FUKUHARA,K, MIYATA,N AND TOKIWA,H, MUTAGENICITY OFNITROPHENANTHRENE DERIVATIVES FOR SALMONELLA TYPHIMURIUM: EFFECTS OFNITROREDUCTASE AND ACETYLTRANSFERASE, MUTAT. RES. 349(1):137-144,1996 > 0 > 1 > 0 > 0 > 272.25607 > CV5 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 5.6343 6.8943 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 3.5560 6.8899 0.0000 C 0 0 4.5939 7.4919 0.0000 C 0 0 4.5988 4.7911 0.0000 N 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 -5.4839 -2.5865 0.0000 C 0 0 -6.5200 -1.9812 0.0000 O 0 0 -5.4904 -3.7865 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 20 22 1 0 22 12 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 8 1 0 25 11 1 0 25 26 1 0 17 27 1 0 27 28 2 0 27 29 1 0 M END > CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(CCC4(C)C3CCC12C)C(=O)O > 119169-78-7 > CCRIS > 0 > . > WANG,XL, ZHEN,WJ, WU,HY, FENG,J AND TU,ZH, MUTAGENICITY TESTS ONEPRISTERIDE IN VITRO AND IN VIVO, ZHONGGUO YAOLI XUEBAO 19(6):569-572,1998 > 0 > 0 > 0 > 0 > 399.56617 > CV3 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9506 -0.8952 0.0000 O 0 0 -3.9141 -2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 F 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 F 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 C 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 N 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 3 1 0 18 11 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2cc(F)c(c(F)c12)c3ccncc3 > 100325-51-7 > EPA1 > 0 > CP-67015 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 330.28558 > CV1 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -2.6248 4.0188 0.0000 O 0 0 -1.5564 3.4724 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 16 1 0 21 22 2 0 22 5 1 0 22 13 1 0 M END > OCc1cc2c3ccccc3cc4ccc5cccc1c5c24 > 94500-43-3 > CCRIS > 0 > . > BALL,JC, FOXALL-VANAKEN,S, LEON,AA, DAUB,GH AND JAGT,DLV, 11-AND 12-CHLOROMETHYLBENZO[A]PYRENE ARE POTENT DIRECT-ACTING MUTAGENS IN THE AMES ASSAY,MUTAT. RES. 142(4):141-144, 1985 > 0 > 1 > 0 > 1 > 282.33525 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Oc1cc(Cl)ccc1Cl > 583-78-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 163.00136 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 8.7499 2.0516 0.0000 O 0 0 7.8086 2.7958 0.0000 N 0 0 7.9827 3.9831 0.0000 O 0 0 6.4140 2.2411 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 3.6284 1.1358 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 5.2389 3.1734 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 N 0 0 -0.2419 0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 S 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 1.7333 -0.7256 0.0000 C 0 0 2.6107 -1.9399 0.0000 N 0 0 3.8045 -1.8182 0.0000 O 0 0 2.1195 -3.0348 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 16 17 1 0 17 10 2 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > ON(=O)c1ccc(cc1)c2nc3sccn3c2N(=O)O > 16311-38-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 294.2865 > CV1 $$$$ SciTegic02060916132D 44 47 0 0 0 0 999 V2000 1.9313 21.1758 0.0000 C 0 0 1.0159 20.4000 0.0000 C 0 0 1.2828 18.9231 0.0000 C 0 0 0.5388 17.6196 0.0000 C 0 0 1.2948 16.3231 0.0000 C 0 0 0.5508 15.0197 0.0000 C 0 0 1.3068 13.7232 0.0000 C 0 0 0.5628 12.4197 0.0000 C 0 0 1.3188 11.1232 0.0000 C 0 0 0.5747 9.8198 0.0000 C 0 0 1.3307 8.5233 0.0000 C 0 0 0.5867 7.2198 0.0000 C 0 0 1.3427 5.9233 0.0000 C 0 0 0.5987 4.6199 0.0000 C 0 0 -0.6013 4.6144 0.0000 O 0 0 1.3547 3.3234 0.0000 O 0 0 0.6100 2.0200 0.0000 C 0 0 -0.5200 1.1200 0.0000 C 0 0 -1.6338 1.5666 0.0000 C 0 0 -0.3100 -0.4200 0.0000 C 0 0 -1.3953 0.0919 0.0000 O 0 0 1.0700 -0.9900 0.0000 C 0 0 1.5500 -2.4600 0.0000 C 0 0 0.7100 -3.7400 0.0000 C 0 0 1.4664 -5.0380 0.0000 C 0 0 0.8713 -6.0800 0.0000 O 0 0 -0.8100 -3.8500 0.0000 C 0 0 -1.8400 -2.7400 0.0000 C 0 0 -2.2142 -3.8802 0.0000 O 0 0 -1.6200 -1.2300 0.0000 C 0 0 -3.0300 -0.5200 0.0000 C 0 0 -4.0700 -1.6400 0.0000 C 0 0 -5.2586 -1.4748 0.0000 C 0 0 -3.3600 -3.0300 0.0000 C 0 0 -3.8874 -4.1079 0.0000 O 0 0 2.2900 0.0000 0.0000 C 0 0 3.4900 0.9300 0.0000 C 0 0 3.9460 2.0400 0.0000 C 0 0 4.2466 -0.0014 0.0000 C 0 0 2.0600 1.4800 0.0000 C 0 0 0.5561 1.4659 0.0000 O 0 0 -0.2195 2.7508 0.0000 C 0 0 -1.4193 2.7281 0.0000 O 0 0 0.3605 3.8013 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 3 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 28 29 1 0 28 30 1 0 30 20 1 0 30 31 1 0 31 32 2 3 32 33 1 0 32 34 1 0 34 28 1 0 34 35 2 0 22 36 1 0 36 37 1 0 37 38 1 0 37 39 1 0 37 40 1 0 40 17 1 0 40 36 1 0 40 41 1 0 41 42 1 0 42 43 2 0 42 44 1 0 M END > CCCCCCCCCCCCCC(=O)OC1C(C)C2(O)C(C=C(CO)CC3(O)C2C=C(C)C3=O)C4C(C)(C)C14OC(=O)C > 16561-29-8 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 616.82504 > CV5 $$$$ SciTegic02060916132D 49 48 0 0 0 0 999 V2000 6.4896 6.4488 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 7.7929 4.5002 0.0000 C 0 0 7.7960 2.9994 0.0000 C 0 0 9.0968 2.2508 0.0000 C 0 0 10.1350 2.8526 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 1.3000 1.9500 0.0000 O 0 0 3.8969 2.2508 0.0000 C 0 0 2.8568 2.8494 0.0000 O 0 0 4.9351 2.8526 0.0000 O 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 12.9999 -1.2000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 15.5999 -1.2000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 24.6998 1.9500 0.0000 O 0 0 25.9998 0.0000 0.0000 C 0 0 25.9998 -1.2000 0.0000 C 0 0 27.0392 0.5997 0.0000 N 0 0 10.4030 -1.5008 0.0000 O 0 0 11.7038 -2.2494 0.0000 C 0 0 12.7420 -1.6476 0.0000 O 0 0 11.7069 -3.7502 0.0000 C 0 0 13.0077 -4.4988 0.0000 C 0 0 13.0108 -5.9996 0.0000 C 0 0 14.3116 -6.7482 0.0000 C 0 0 14.3141 -7.9482 0.0000 O 0 0 15.3498 -6.1463 0.0000 O 0 0 14.3077 -3.7488 0.0000 C 0 0 15.3472 -4.3484 0.0000 O 0 0 14.3077 -2.5488 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 20 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 1 0 42 43 1 0 43 44 1 0 44 45 2 0 44 46 1 0 42 47 1 0 47 48 2 0 47 49 1 0 M END > CCCCC(C)C(OC(=O)CC(CC(=O)O)C(=O)O)C(CC(C)CC(O)CCCCCCC(O)C(C)N)OC(=O)CC(CC(=O)O)C(=O)O > 136379-59-4 > CCRIS > 0 > . > GELDERBLOM,WC AND SNYMAN,SD, MUTAGENICITY OF POTENTIALLY CARCINOGENICMYCOTOXINS PRODUCED BY FUSARIUM MONILIFORME, MYCOTOXIN RES. 7(2):46-52,1991 > 0 > 0 > 0 > 0 > 705.83056 > CV4 $$$$ SciTegic02060916132D 61 69 0 0 0 0 999 V2000 8.9530 4.3289 0.0000 C 0 0 8.0519 3.5364 0.0000 C 0 0 7.3326 2.1778 0.0000 C 0 0 5.6343 2.6973 0.0000 C 0 0 4.4955 2.2577 0.0000 C 0 0 5.3746 3.5364 0.0000 O 0 0 6.7732 3.0569 0.0000 C 0 0 4.4355 0.8591 0.0000 O 0 0 3.0170 0.3996 0.0000 C 0 0 2.1179 -0.8192 0.0000 C 0 0 0.6993 -0.3397 0.0000 C 0 0 -0.5994 -1.0989 0.0000 C 0 0 -0.5994 -2.6174 0.0000 C 0 0 -1.9181 -3.3566 0.0000 C 0 0 -3.2168 -2.6174 0.0000 C 0 0 -4.4955 -3.3566 0.0000 C 0 0 -5.8141 -2.6174 0.0000 C 0 0 -5.8141 -1.0989 0.0000 C 0 0 -4.4955 -0.3397 0.0000 C 0 0 -3.2168 -1.0989 0.0000 C 0 0 -3.2127 0.1011 0.0000 C 0 0 -1.9181 -0.3397 0.0000 C 0 0 -1.9181 1.1189 0.0000 C 0 0 -0.5994 1.8981 0.0000 C 0 0 0.6993 1.1189 0.0000 C 0 0 0.8277 2.3120 0.0000 C 0 0 2.1179 1.5984 0.0000 C 0 0 3.0170 2.8371 0.0000 C 0 0 2.6799 3.9888 0.0000 C 0 0 -7.1095 -3.3747 0.0000 O 0 0 -8.4138 -2.6322 0.0000 C 0 0 -8.4200 -1.1322 0.0000 O 0 0 -9.7221 -0.3874 0.0000 C 0 0 -9.7251 1.1134 0.0000 C 0 0 -8.6874 1.7161 0.0000 O 0 0 -11.0180 -1.1427 0.0000 C 0 0 -12.3224 -0.4003 0.0000 O 0 0 -13.6180 -1.1578 0.0000 C 0 0 -13.6068 -2.6578 0.0000 O 0 0 -14.9002 -3.4175 0.0000 C 0 0 -14.8911 -4.6175 0.0000 C 0 0 -16.2048 -2.6773 0.0000 C 0 0 -17.2395 -3.2851 0.0000 O 0 0 -16.2161 -1.1774 0.0000 C 0 0 -17.2598 -0.5852 0.0000 O 0 0 -14.9227 -0.4176 0.0000 C 0 0 -14.9317 0.7823 0.0000 O 0 0 -11.0120 -2.6427 0.0000 C 0 0 -12.0487 -3.2469 0.0000 O 0 0 -9.7099 -3.3874 0.0000 C 0 0 -9.7008 -4.8882 0.0000 O 0 0 -8.3969 -5.6316 0.0000 C 0 0 -7.1035 -4.8719 0.0000 O 0 0 -5.7988 -5.6122 0.0000 C 0 0 -4.7641 -5.0044 0.0000 C 0 0 -5.7876 -7.1121 0.0000 C 0 0 -4.7439 -7.7043 0.0000 O 0 0 -7.0810 -7.8718 0.0000 C 0 0 -7.0721 -9.0718 0.0000 O 0 0 -8.3856 -7.1315 0.0000 C 0 0 -9.4203 -7.7393 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 20 22 1 0 22 12 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 11 1 0 25 26 1 0 25 27 1 0 27 9 1 0 27 28 1 0 28 5 1 0 28 29 1 0 17 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 33 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 40 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 44 46 1 0 46 38 1 0 46 47 1 0 36 48 1 0 48 49 1 0 48 50 1 0 50 31 1 0 50 51 1 0 51 52 1 0 52 53 1 0 53 54 1 0 54 55 1 0 54 56 1 0 56 57 1 0 56 58 1 0 58 59 1 0 58 60 1 0 60 52 1 0 60 61 1 0 M END > CC1CCC2(OC1)OC3CC4C5CC=C6CC(CCC6(C)C5CCC4(C)C3C2C)OC7OC(CO)C(OC8OC(C)C(O)C(O)C8O)C(O)C7OC9OC(C)C(O)C(O)C9O > 19057-60-4 > CCRIS > 0 > . > KIM,SW, SON,KH AND CHUNG,KC, MUTAGENIC EFFECT OF STEROIDAL SAPONINSFROM SMILAX CHINA RHIZOMES, YAKHAK HOECHI 33(5):285-289, 1989 > 0 > 0 > 0 > 0 > 869.04358 > CV5 $$$$ SciTegic02060916132D 10 12 0 0 0 0 999 V2000 -2.8656 -1.0847 0.0000 C 0 0 -4.1122 -0.3076 0.0000 C 0 0 -4.5007 1.1009 0.0000 C 0 0 -5.2454 2.4284 0.0000 O 0 0 -3.7074 2.4284 0.0000 C 0 0 -2.2665 2.8170 0.0000 C 0 0 -1.0038 2.0399 0.0000 C 0 0 -0.6152 0.5828 0.0000 C 0 0 0.1133 -0.6962 0.0000 O 0 0 -1.3599 -0.6962 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 1 1 0 10 8 1 0 M END > C1CC2OC2CCC3OC13 > 286-75-9 > CCRIS > 0 > . > VON DER HUDE,W, SEELBACH,A, BASLER,A, EPOXIDES: COMPARISON OF THEINDUCTION OF SOS REPAIR IN ESCHERICHIA COLI PQ37 AND THE BACTERIAL MUTAGENICITYIN THE AMES TEST, MUTAT. RES. 231(2):205-18, 1990 > 0 > 0 > 0 > 1 > 140.17967 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > O=Cc1cccc2cccnc12 > 38707-70-9 > CCRIS > 1 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 157.16868 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 6 12 1 0 12 13 2 0 12 14 1 0 M END > Nc1c(Br)cc(cc1N(=O)O)N(=O)O > 1817-73-8 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 266.04942 > CV4 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 6.1467 -1.8743 0.0000 O 0 0 4.9531 -1.9978 0.0000 C 0 0 3.9511 -0.8815 0.0000 C 0 0 4.1955 0.2934 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 2.7343 -2.9815 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.8054 -4.6666 0.0000 C 0 0 3.9195 -5.8781 0.0000 O 0 0 4.5250 -7.2514 0.0000 P 0 0 3.8167 -8.2201 0.0000 O 0 0 5.7180 -7.3808 0.0000 O 0 0 5.0095 -8.3492 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 10 13 1 0 5 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 14 1 0 20 21 2 0 M END > OC1C(O)C(OC1COP(=O)(O)O)N2C=CC(=O)NC2=O > 3387-36-8 > CCRIS > 0 > . > FUJITA,H, SUMI,C AND SASAKI,M, MUTAGENICITY TEST OF FOOD ADDITIVESWITH SALMONELLA TYPHIMURIUM TA97 AND TA102. VII,KENKYU NENPO - TOKYO-TORITSUEISEI KENKYUSHO 43:219-227, 1992 > 0 > 0 > 0 > 0 > 324.18128 > CV1 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 S 0 0 1.0394 -3.6005 0.0000 O 0 0 1.0391 -2.4007 0.0000 O 0 0 -1.2993 -3.7521 0.0000 C 0 0 -1.2983 -5.2521 0.0000 C 0 0 -2.5969 -6.0029 0.0000 C 0 0 -2.5961 -7.2029 0.0000 Cl 0 0 -3.8964 -5.2537 0.0000 C 0 0 -3.8973 -3.7537 0.0000 C 0 0 -4.9370 -3.1544 0.0000 Cl 0 0 -2.5988 -3.0029 0.0000 C 0 0 -2.5995 -1.8029 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 13 1 0 20 21 1 0 M END > Oc1c(Cl)cc(Cl)cc1S(=O)(=O)c2cc(Cl)cc(Cl)c2O > 4568-36-9 > CCRIS > 0 > BITHIONSU > MOUROT,D AND MOUROT,A, MUTAGENICITY OF BITHIONOL SULFOXIDE AND ITSMETABOLITES IN THE SALMONELLA/MAMMALIAN MICROSOME TEST, MUTAT. RES.188(1):53-55, 1987 > 0 > 0 > 0 > 0 > 388.05064 > CV5 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0031 3.0008 0.0000 C 0 0 1.3039 3.7494 0.0000 C 0 0 2.3421 3.1476 0.0000 O 0 0 1.3070 5.2502 0.0000 C 0 0 2.6078 5.9988 0.0000 N 0 0 2.6109 7.4996 0.0000 N 0 0 2.6133 8.6996 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 2 3 10 11 3 0 4 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 2 1 0 15 16 2 0 M END > CC1=CN(CC(O)CN=N#N)C(=O)NC1=O > 133762-80-8 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 225.20464 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1ccc(N)cc1C > 95-64-7 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 121.17964 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -0.4094 -3.7549 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 2.3184 3.6427 0.0000 O 0 0 2.7550 5.0786 0.0000 C 0 0 1.9359 5.9555 0.0000 O 0 0 3.9240 5.3499 0.0000 C 0 0 4.5995 3.2535 0.0000 C 0 0 4.5940 4.4535 0.0000 O 0 0 5.6417 2.6587 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 4 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 5 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 26 2 0 25 27 1 0 27 28 2 3 28 2 1 0 28 21 1 0 M END > CC1CC2C(CCC3(C)C2CCC3(OC(=O)C)C(=O)C)C4(C)CCC(=O)C=C14 > 71-58-9 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS. V. RESULTS FROM THE TESTING OF 311 CHEMICALS, ENVIRON. MOL.MUTAGEN. 19(SUPPL.21):2-141, 1992 > 1 > 0 > 0 > 0 > TRAIN > 386.52435 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -4.9494 0.9039 0.0000 O 0 0 -3.9091 1.5019 0.0000 C 0 0 -3.9072 2.7019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 4 1 0 M END > OC(=O)c1cc(O)c2ccccc2n1 > 492-27-3 > EPA1 > 0 > KYNURENAT;DR9802354 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 189.16748 > CV4 $$$$ SciTegic02060916132D 15 14 0 0 0 0 999 V2000 5.2000 2.7000 0.0000 O 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 -0.4500 0.0000 O 0 0 7.7999 1.5000 0.0000 C 0 0 7.7999 2.7000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 -0.4500 0.0000 O 0 0 10.3999 1.5000 0.0000 C 0 0 11.4393 0.9003 0.0000 O 0 0 10.3999 2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 M END > OC(CN=N#N)C(O)C(O)C(O)C(=O)O > 138245-73-5 > CCRIS > 1 > . > JURICEK,M, GRUZ,P, VELEMINSKY,J, STANEK,J, KEFURT,K, MORAVCOVA,J ANDJARY,J, MUTAGENIC ACTIVITY OF 6-AZIDO DEOXYHEXOSES AND AZIDO ALCOHOLS INSALMONELLA TYPHIMURIUM AND ITS INHIBITION BY A STRUCTURE-SIM ILAR CARBON SOURCEIN THE MEDIUM, MUTAT. RES. 251(1):13-20, 1991 > 0 > 0 > 0 > 0 > 221.16804 > CV4 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 C 0 0 6.7608 -0.6002 0.0000 C 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 11 1 0 M END > CCCCN=NC(C)(C)OO > 117135-59-8 > CCRIS > 1 > . > MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993 > 0 > 1 > 0 > 0 > 160.21413 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 O 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > ON1=C2C=CC=CC2=Nc3ccccc13 > 304-81-4 > CCRIS > 1 > . > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 1 > 0 > 0 > 198.2206 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -2.2621 -3.2745 0.0000 O 0 0 -1.1637 -3.7578 0.0000 N 0 0 -1.0335 -4.9508 0.0000 O 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 4.4807 -2.5574 0.0000 N 0 0 4.8419 -3.7017 0.0000 O 0 0 5.2914 -1.6726 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 4 1 0 18 19 2 0 19 7 1 0 19 11 1 0 6 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cc(c2cccc3c4ccccc4c1c23)N(=O)O > 110419-21-1 > CCRIS > 1 > . > SHANE,BS, SQUADRITO,GL, CHURCH,DF AND PRYOR,WA, COMPARATIVEMUTAGENICITY OF NITROFLUORANTHENES IN SALMONELLA TYPHIMURIUM TA98, TA98NR, ANDTA98/1,8DNP6,ENVIRON. MOL. MUTAGEN. 17(2):130-138, 1991 > 0 > 1 > 0 > 0 > 296.27747 > CV3 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -0.6396 2.2768 0.0000 C 0 0 -0.6429 1.0768 0.0000 N 0 0 -1.9447 0.3214 0.0000 C 0 0 -3.2465 1.0768 0.0000 C 0 0 -4.5483 0.3214 0.0000 C 0 0 -4.5483 -1.1732 0.0000 C 0 0 -3.2465 -1.9125 0.0000 C 0 0 -1.9447 -1.1732 0.0000 C 0 0 -0.6429 -1.9125 0.0000 C 0 0 -0.6397 -3.1125 0.0000 O 0 0 0.6429 -1.1732 0.0000 C 0 0 1.9447 -1.9125 0.0000 C 0 0 1.9447 -3.1125 0.0000 O 0 0 3.2465 -1.1732 0.0000 C 0 0 3.2465 0.3214 0.0000 C 0 0 4.3876 1.3661 0.0000 O 0 0 3.7608 2.6840 0.0000 C 0 0 2.2822 2.5875 0.0000 C 0 0 1.9447 1.0768 0.0000 C 0 0 0.6429 0.3214 0.0000 C 0 0 4.5216 3.9759 0.0000 C 0 0 3.9314 5.0207 0.0000 C 0 0 5.7216 3.9651 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 1 0 19 20 2 0 20 2 1 0 20 11 1 0 17 21 1 0 21 22 2 0 21 23 1 0 M END > CN1c2ccccc2C(=O)c3c(O)cc4OC(Cc4c13)C(=C)C > NOCAS_M262 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 307.34317 > CV1 $$$$ SciTegic02060916132D 37 40 0 0 0 0 999 V2000 -3.9072 2.7019 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 O 0 0 3.8926 -1.4990 0.0000 C 0 0 3.8904 -2.9990 0.0000 N 0 0 5.1883 -3.7510 0.0000 C 0 0 5.1830 -5.2518 0.0000 C 0 0 4.1420 -5.8488 0.0000 O 0 0 6.2202 -5.8552 0.0000 O 0 0 6.4885 -3.0029 0.0000 C 0 0 7.5268 -3.6045 0.0000 C 0 0 6.4907 -1.5029 0.0000 C 0 0 5.1928 -0.7510 0.0000 C 0 0 5.1947 0.4490 0.0000 N 0 0 7.7916 -0.7545 0.0000 C 0 0 7.7916 0.7455 0.0000 C 0 0 9.0905 1.4956 0.0000 C 0 0 10.3896 0.7457 0.0000 C 0 0 11.6878 1.4989 0.0000 O 0 0 11.6860 2.6989 0.0000 C 0 0 10.3897 -0.7543 0.0000 C 0 0 11.6880 -1.5073 0.0000 O 0 0 11.6864 -2.7073 0.0000 C 0 0 9.0908 -1.5044 0.0000 C 0 0 9.0909 -2.7044 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 3 1 0 14 15 2 0 10 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 18 22 2 0 22 23 1 0 22 24 1 0 24 25 2 0 25 16 1 0 25 26 1 0 24 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 30 33 1 0 33 34 1 0 34 35 1 0 33 36 2 0 36 27 1 0 36 37 1 0 M END > COC1=C(N)C(=O)c2nc(ccc2C1=O)c3nc(C(=O)O)c(C)c(c3N)c4ccc(OC)c(OC)c4O > 3930-19-6 > EPA1 > 1 > RUFOCROMO > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 506.46417 > CV2 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 3.6388 -2.1014 0.0000 C 0 0 2.6000 -1.5007 0.0000 C 0 0 1.5606 -2.1004 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 1.2000 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 M END > CC(C)C(O)(C(C)O)C(=O)O > 17233-93-1 > CCRIS > 0 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 0 > 0 > 0 > 162.18366 > CV2 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 4.6515 -0.8712 0.0000 O 0 0 5.5480 -1.6688 0.0000 C 0 0 6.6870 -1.2908 0.0000 O 0 0 5.2447 -3.1359 0.0000 C 0 0 6.2484 -4.2507 0.0000 N 0 0 5.4984 -5.5497 0.0000 N 0 0 4.0312 -5.2378 0.0000 C 0 0 3.1347 -6.0355 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -2.5996 2.7004 0.0000 O 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 6.1088 -6.9207 0.0000 C 0 0 7.5798 -7.1876 0.0000 C 0 0 8.0851 -8.5999 0.0000 C 0 0 7.1146 -9.7436 0.0000 C 0 0 5.6388 -9.4750 0.0000 C 0 0 5.1336 -8.0627 0.0000 C 0 0 7.6201 -11.1568 0.0000 S 0 0 8.8006 -11.3724 0.0000 O 0 0 6.8434 -12.0715 0.0000 O 0 0 8.0238 -12.2868 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 4 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 6 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 25 28 1 0 28 29 2 0 28 30 2 0 28 31 1 0 M END > OC(=O)C1=NN(C(=O)C1N=Nc2ccc(cc2)S(=O)(=O)O)c3ccc(cc3)S(=O)(=O)O > NOCAS_M322 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 468.41787 > CV2 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 2.0255 -3.3529 0.0000 N 0 0 2.9374 -2.5729 0.0000 C 0 0 4.0687 -2.9729 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 1.2040 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 1.9166 2.2280 0.0000 O 0 0 0.6092 0.0290 0.0000 N 0 0 1.2910 -1.1314 0.0000 C 0 0 0.6949 -2.1729 0.0000 O 0 0 -0.1892 1.1706 0.0000 C 0 0 -0.9098 -0.1449 0.0000 C 0 0 -2.4094 -0.1787 0.0000 C 0 0 -3.1884 1.1032 0.0000 C 0 0 -2.4678 2.4187 0.0000 C 0 0 -0.9682 2.4525 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 4 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 4 1 0 10 11 2 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > NC(=O)C12OC1C(O)(NC2=O)c3ccccc3 > 142438-61-7 > CCRIS > 0 > . > KIM,IS, AND BJELDANES,LF, SYNTHESES AND MUTAGENICITY OF FUSARIN C RINGANALOGS, J. AGRIC. FOOD CHEM. 40(9):1625-1630, 1992 > 0 > 0 > 0 > 1 > 234.2081 > CV1 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 N 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 Cl 0 0 -2.5576 9.7561 0.0000 N 0 0 -3.5941 10.3608 0.0000 O 0 0 -1.5159 10.3517 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 17 21 1 0 21 22 2 0 21 23 1 0 M END > Oc1ccc2ccccc2c1N=Nc3ccc(cc3Cl)N(=O)O > 2814-77-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 329.73778 > CV3 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.1357 0.4841 0.0000 C 0 0 -5.7998 1.6362 0.0000 C 0 0 -6.6298 2.5028 0.0000 O 0 0 -4.3418 1.9923 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 2.9217 3.4932 0.0000 O 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 5 1 0 19 20 1 0 20 8 1 0 20 21 2 0 21 11 1 0 21 16 1 0 M END > CC(=O)Nc1ccc2ccc3ccc(O)c4ccc1c2c34 > 91598-92-4 > CCRIS > 1 > . > SANGAIAH,R, RAMACHANDRAN,P, ZHANG,J AND BALL,LM, SYNTHESIS ANDBIOLOGICAL ACTIVITY OF METABOLITES OF ENVIRONMENTAL NITROARENES, POLYCYCLICAROMAT. COMPD. 11(1-4):283-290, 1996 > 0 > 1 > 0 > 1 > 275.30131 > CV5 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 -6.5002 3.7446 0.0000 C 0 0 -6.5050 5.2446 0.0000 C 0 0 -7.8065 5.9905 0.0000 C 0 0 -9.1031 5.2364 0.0000 C 0 0 -9.0983 3.7364 0.0000 C 0 0 -7.7969 2.9905 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 10 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > c1ccc(cc1)c2ccc(cc2)c3ccccc3 > 92-94-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 230.30376 > CV1 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 S 0 0 10.1394 0.1503 0.0000 O 0 0 10.1391 1.3502 0.0000 O 0 0 9.0999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 M END > CCCCC(CC)COS(=O)(=O)O > NOCAS_M348 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 210.29112 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 O 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 1 1 0 M END > o1cccc1 > 110-00-9 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 1 > 1 > 68.07396 > TRAIN $$$$ SciTegic02060916132D 21 26 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8971 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 15 1 0 20 21 2 0 21 4 1 0 21 12 1 0 M END > N1C2C1c3cc4ccccc4c5ccc6cccc2c6c35 > 71382-50-8 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 267.32392 > CV1 $$$$ SciTegic02060916132D 26 25 0 0 0 0 999 V2000 15.5999 -1.2000 0.0000 N 0 0 15.5999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 9.0968 2.2508 0.0000 C 0 0 10.1350 2.8526 0.0000 O 0 0 7.7960 2.9994 0.0000 N 0 0 7.7929 4.5002 0.0000 C 0 0 6.4921 5.2488 0.0000 C 0 0 6.4896 6.4488 0.0000 O 0 0 5.4539 4.6470 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 O 0 0 16.8999 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 8 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 2 24 1 0 24 25 2 0 24 26 1 0 M END > NC(CCC(=O)NC(CSC(=O)NCCO)C(=O)NCC(=O)O)C(=O)O > 123392-56-3 > CCRIS > 0 > . > STAHL,W, DENKEL,E AND EISENBRAND,G, INFLUENCE OF GLUTATHIONE ON THEMUTAGENICITY OF 2-CHLOROETHYLNITROSOUREAS. MUTAGENIC POTENTIAL OF GLUTATHIONEDERIVATIVES FORMED FROM 2-CHLOROETHYLNITROSOUREAS AND GL UTATHIONE, MUTAT. RES.206(4): 459-465, 1988 > 0 > 0 > 0 > 0 > 394.40078 > CV5 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 7.5213 -10.3678 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 O 0 0 5.1873 -7.5117 0.0000 C 0 0 4.1470 -8.1099 0.0000 O 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 6.4889 -5.2601 0.0000 N 0 0 6.4893 -4.0601 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 6 18 1 0 18 19 2 0 M END > CCOC(=O)N(CCCC(=O)c1cccnc1)N=O > 68743-68-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 265.26519 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.9998 1.5775 0.0000 O 0 0 -4.9980 3.0784 0.0000 C 0 0 -6.0362 3.6803 0.0000 O 0 0 -3.9579 3.6768 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 2 0 15 16 1 0 16 17 2 0 17 5 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 M END > CC(=O)Nc1cc2Cc3ccccc3c2cc1OC(=O)C > 7213-98-1 > CCRIS > 0 > . > CREBELLI,R AND IORIO,MA, CHEMISTRY AND IN VITRO MUTAGENICITY OF2-AMINOFLUORENE DERIVATIVES, CHEM.-BIOL. INTERACT. 54(1):71-83, 1985 > 0 > 1 > 0 > 1 > 281.3059 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 6.5125 1.9243 0.0000 C 0 0 5.3125 1.9297 0.0000 C 0 0 4.5555 0.6338 0.0000 C 0 0 3.0570 0.6403 0.0000 N 0 0 2.1895 1.8383 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -5.3914 -0.5742 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 -3.0570 2.1275 0.0000 N 0 0 -3.0612 3.3275 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 1 0 14 8 1 0 14 15 1 0 9 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 4 1 0 20 21 2 0 21 6 1 0 21 16 1 0 M END > CCCn1cc2CC3C(C=C(C)CN3C)c4cccc1c24 > 89930-59-6 > CCRIS > 1 > . > GLATT,H, EICH,E, PERTZ,H, BECKER,C AND OESCH,F, MUTAGENICITYEXPERIMENTS ON AGROCLAVINES, NEW NATURAL ANTINEOPLASTIC COMPOUNDS, CANCER RES.47(7):1811-1814, 1987 > 0 > 0 > 0 > 0 > 280.40725 > CV1 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 O 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 O 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 2.6015 2.7002 0.0000 O 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 16 17 1 0 17 18 1 0 18 6 1 0 18 19 2 0 19 2 1 0 M END > Oc1cc(O)c2C(=O)c3c(O)ccc(O)c3Oc2c1 > 2980-32-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 260.19902 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 M END > OC(=O)C(Br)Br > 631-64-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 1 > 1 > 217.84408 > TRAIN $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 0.0353 8.2403 0.0000 S 0 0 1.0714 7.6348 0.0000 O 0 0 0.0421 9.4403 0.0000 O 0 0 1.0778 8.8346 0.0000 O 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 -3.9072 -2.7019 0.0000 O 0 0 -4.9494 -0.9039 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 5 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 14 1 0 24 19 1 0 17 25 1 0 25 26 2 0 25 27 1 0 M END > Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)c(cc3ccccc23)C(=O)O > 38412-38-3 > CCRIS > 0 > . > MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990 > 0 > 1 > 0 > 1 > 386.37855 > CV5 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -3.3014 -6.2728 0.0000 N 0 0 -2.2820 -5.6398 0.0000 C 0 0 -2.3292 -4.1397 0.0000 C 0 0 -1.0542 -3.3479 0.0000 N 0 0 0.2673 -4.0594 0.0000 C 0 0 0.3129 -5.5595 0.0000 C 0 0 1.3695 -6.1284 0.0000 Cl 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 9 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 16 1 0 25 20 1 0 M END > NCCN(CCCl)c1c2ccccc2nc3c1ccc4ccccc34 > 38915-49-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 1 > 349.8566 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 8 9 2 0 M END > O=NN1CCCNC1=O > 62641-66-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 129.11728 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 S 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1876 -6.0124 0.0000 C 0 0 5.1824 -7.5124 0.0000 C 0 0 3.8808 -8.2579 0.0000 C 0 0 2.5844 -7.5034 0.0000 C 0 0 2.5895 -6.0034 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > S=C(Nc1ccccc1)Nc2ccccc2 > 102-08-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 228.31278 > CV3 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 6.2387 -0.8917 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 6 1 0 13 14 1 0 M END > CCCC(=O)c1cc(O)c(O)cc1O > 1421-63-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 196.19988 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 1 0 23 9 1 0 23 13 2 0 M END > CN(C)CCNC(=O)c1cccc2C(=O)c3ccccc3Oc12 > 112022-08-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 310.34711 > CV1 $$$$ SciTegic02060916132D 31 34 0 0 0 0 999 V2000 6.9299 9.1484 0.0000 C 0 0 5.8920 8.5461 0.0000 C 0 0 4.8516 9.1441 0.0000 C 0 0 5.8945 7.0453 0.0000 C 0 0 4.5964 6.2919 0.0000 C 0 0 4.5988 4.7911 0.0000 C 0 0 3.3007 4.0378 0.0000 C 0 0 2.2604 4.6358 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 -5.4839 -2.5865 0.0000 O 0 0 -6.7798 -1.8295 0.0000 C 0 0 -7.8224 -2.4235 0.0000 O 0 0 -6.7733 -0.6295 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 16 1 0 21 22 1 0 21 23 1 0 23 13 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 9 1 0 26 12 1 0 26 27 1 0 18 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > CC(C)CCCC(C)C1CCC2C3CC=C4CC(CCC4(C)C3CCC12C)OC(=O)C > 604-35-3 > CCRIS > 0 > . > ISLAM,S AND AHMAD,M, MUTAGENIC ACTIVITY OF AZIRIDINYL STEROIDS ANDTHEIR MECHANISM OF ACTION IN BIOLOGICAL SYSTEMS, MUTAGENESIS 6(4):271-278,1991 > 0 > 0 > 0 > 0 > 428.69021 > CV1 $$$$ SciTegic02060916132D 38 38 0 0 0 0 999 V2000 34.8384 -0.8419 0.0000 C 0 0 33.8001 -1.4434 0.0000 C 0 0 32.4988 -0.6956 0.0000 C 0 0 31.2001 -1.4479 0.0000 C 0 0 29.8988 -0.7002 0.0000 C 0 0 28.6001 -1.4524 0.0000 C 0 0 27.2988 -0.7047 0.0000 C 0 0 26.0001 -1.4570 0.0000 C 0 0 24.6988 -0.7092 0.0000 C 0 0 23.4002 -1.4615 0.0000 C 0 0 22.0989 -0.7138 0.0000 C 0 0 20.8002 -1.4660 0.0000 C 0 0 19.4989 -0.7183 0.0000 C 0 0 18.2002 -1.4705 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 15.6023 -2.6751 0.0000 O 0 0 14.2989 -0.7273 0.0000 O 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 10.4024 -2.6841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 5.2024 -2.6932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0531 -2.0753 0.0000 C 0 0 -1.0530 -2.0754 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 3 21 22 1 0 21 23 1 0 23 24 2 3 24 25 1 0 25 26 2 3 26 27 1 0 26 28 1 0 28 29 2 3 29 30 1 0 30 31 2 3 31 32 1 0 31 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 30 1 0 36 37 1 0 36 38 1 0 M END > CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C > 79-81-2 > EPA1 > 0 > RETINOLPA > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 524.86039 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0744 2.3697 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 18 19 2 3 19 20 1 0 20 13 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cc1c2ccccc2cc3ccc4C(=O)C(=O)C=Cc4c13 > 111238-10-9 > CCRIS > 1 > . > FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3) :55-72, 1995 > 0 > 1 > 0 > 0 > 272.29738 > CV3 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 N 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.8193 4.6606 0.0000 C 0 0 -4.0353 5.9336 0.0000 C 0 0 -4.7489 7.2530 0.0000 C 0 0 -6.2483 7.2947 0.0000 C 0 0 -6.8192 8.3502 0.0000 C 0 0 -7.0341 6.0170 0.0000 C 0 0 -6.3205 4.6976 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.4153 2.9701 0.0000 C 0 0 -8.8906 2.6991 0.0000 C 0 0 -9.3937 1.2860 0.0000 C 0 0 -10.5739 1.0692 0.0000 C 0 0 -8.4213 0.1438 0.0000 C 0 0 -6.9460 0.4147 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 14 1 0 13 21 2 0 21 22 1 0 22 11 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 29 23 1 0 M END > COc1ccc(cc1OC)c2nc(c3ccc(C)cc3)c([nH]2)c4ccc(C)cc4 > 121111-61-3 > CCRIS > 1 > . > MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000 > 0 > 0 > 0 > 0 > 384.47026 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 O 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -4.5454 7.2664 0.0000 C 0 0 -5.2985 5.9692 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 1 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 M END > C(OCc1cccc2ccccc12)C3CO3 > 66931-57-5 > CCRIS > 1 > . > ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988 > 0 > 1 > 0 > 1 > 214.25976 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 M END > OC(=O)CCN(=O)O > 504-88-1 > EPA2 > 1 > NITRPRAT3 > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 121.09198 > CV3 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -3.8563 -5.3128 0.0000 O 0 0 -2.8131 -4.7196 0.0000 N 0 0 -1.7780 -5.3267 0.0000 O 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 22 1 0 22 11 1 0 22 23 2 0 23 14 1 0 23 18 1 0 M END > ON(=O)c1c2ccccc2c3ccc4cccc5ccc1c3c45 > 63041-90-7 > CCRIS > 1 > . > ANDERSON,JG, MCCALLA,DR, BRYANT,DW, MCCARRY,BE AND BROMKE,AM,METABOLIC ACTIVATION > 0 > 1 > 0 > 0 > 299.32271 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 N 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.0641 2.0369 0.0000 C 0 0 4.7540 2.7675 0.0000 O 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 3 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M END > O=C1N(CC2CO2)Sc3ccccc13 > 90421-84-4 > CCRIS > 0 > . > ZANI,F, MAGGIALI,CA, MINGIARDI,MR AND MAZZA,P, BIOLOGICAL STUDIES ON1,2-BENZISOTHIAZOLE DERIVATIVES. IV. RELATIONSHIPS BETWEEN CHEMICAL STRUCTUREAND GENOTOXICITY, FARMACO 46(5):639-646, 1991 > 0 > -1 > 0 > 1 > 207.24896 > CV5 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 -6.0362 -3.4604 0.0000 O 0 0 -4.9980 -2.8585 0.0000 C 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 7 1 0 15 10 1 0 8 16 2 0 16 4 1 0 M END > O=CNc1ccc2c(Cc3ccccc23)c1 > 6957-71-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 209.24324 > CV4 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -2.6016 7.4994 0.0000 N 0 0 -1.5618 8.0984 0.0000 C 0 0 -3.6400 8.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 3 17 11 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 1 0 24 26 1 0 M END > CN(C)c1ccc(cc1)C(=C2C=CC(=N)C=C2)c3ccc(cc3)N(C)C > 133502-50-8 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 343.4647 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M END > Cc1cc(N)c(cc1N)N(=O)O > 25917-89-9 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 1 > 0 > 0 > 169.18114 > CV1 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 2 1 0 12 7 1 0 M END > Nc1c(O)ccc2ccccc12 > 1198-27-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 159.18456 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 6.0472 0.2515 0.0000 C 0 0 5.0106 -0.3530 0.0000 O 0 0 3.7071 0.3910 0.0000 C 0 0 3.7071 1.8770 0.0000 C 0 0 2.3775 2.6434 0.0000 C 0 0 1.0949 1.8770 0.0000 C 0 0 1.0949 0.3910 0.0000 C 0 0 2.4088 -0.3598 0.0000 C 0 0 2.4088 -1.8770 0.0000 C 0 0 1.0949 -2.6434 0.0000 C 0 0 -0.1877 -1.8770 0.0000 C 0 0 -1.4860 -2.6434 0.0000 C 0 0 -2.7999 -1.8770 0.0000 C 0 0 -2.7999 -0.3598 0.0000 C 0 0 -3.8948 0.6257 0.0000 O 0 0 -3.2691 1.9709 0.0000 C 0 0 -1.7832 1.7988 0.0000 O 0 0 -1.4860 0.3910 0.0000 C 0 0 -0.1877 -0.3598 0.0000 C 0 0 -1.4816 -4.1440 0.0000 C 0 0 -2.5186 -4.7477 0.0000 O 0 0 -0.4404 -4.7405 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 2 0 19 7 1 0 19 11 1 0 12 20 1 0 20 21 2 0 20 22 1 0 M END > COc1cccc2c1ccc3c(cc4OCOc4c23)C(=O)O > 35142-05-3 > EPA1 > 1 > ARISTOLAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.27417 > CV3 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > CN(CCO)C(=O)Nc1ccc(Cl)c(Cl)c1 > 87919-37-7 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 263.12048 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.3415 1.7397 0.0000 C 0 0 4.5407 0.8460 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 2.9760 -1.9598 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 8 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 3 1 0 17 7 1 0 M END > CCn1c(N)nc2c3cccnc3cc(C)c12 > 99601-32-8 > CCRIS > 1 > . > JAEGERSTAD,M AND GRIVAS,S, THE SYNTHESIS AND MUTAGENICITY OF THE3-ETHYL ANALOGUES OF THE POTENT MUTAGENS IQ, MEIQ, MEIQX AND ITS 3,7-DIMETHYLISOMER, MUTAT. RES. 144(3):131-136, 1985 > 0 > 1 > 0 > 1 > 226.27705 > CV1 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 0.0037 2.7002 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 2.6015 -2.7002 0.0000 N 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 3 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 2 1 0 16 10 1 0 M END > CN1=C2C=CC=CC2=Cc3c(N)cccc13 > 75605-59-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 210.27436 > CV4 $$$$ SciTegic02060916132D 39 43 0 0 0 0 999 V2000 3.0163 -2.1439 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -1.5465 -1.4850 0.0000 C 0 0 -6.5574 0.2265 0.0000 O 0 0 -7.4722 -0.9633 0.0000 C 0 0 -7.0137 -2.0723 0.0000 O 0 0 -8.9601 -0.7669 0.0000 C 0 0 -9.8749 -1.9567 0.0000 C 0 0 -11.3628 -1.7603 0.0000 C 0 0 -12.2789 -2.9482 0.0000 C 0 0 -13.7656 -2.7489 0.0000 C 0 0 -14.3363 -1.3617 0.0000 C 0 0 -13.4204 -0.1738 0.0000 C 0 0 -11.9337 -0.3731 0.0000 C 0 0 -13.9886 1.2153 0.0000 N 0 0 -13.0704 2.4025 0.0000 C 0 0 -13.6386 3.7916 0.0000 C 0 0 -12.9045 4.7409 0.0000 Cl 0 0 -15.4753 1.4204 0.0000 C 0 0 -16.0420 2.8101 0.0000 C 0 0 -17.2307 2.9741 0.0000 Cl 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 6.2601 -0.1538 0.0000 O 0 0 4.1100 -1.2500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 5 1 0 14 9 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 3 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 21 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 27 31 1 0 31 32 1 0 32 33 1 0 6 34 1 0 34 2 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 2 0 37 39 1 0 39 2 1 0 M END > CC12CCC3C(CC=C4CC(CCC34C)OC(=O)C=Cc5cccc(c5)N(CCCl)CCCl)C1CCC(=O)N2 > 147151-67-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 573.59348 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -7.1177 6.5756 0.0000 C 0 0 -7.1559 5.3762 0.0000 N 0 0 -8.2139 4.8100 0.0000 C 0 0 -5.8812 4.5840 0.0000 C 0 0 -5.9291 3.0839 0.0000 C 0 0 -4.6544 2.2917 0.0000 N 0 0 -4.7022 0.7916 0.0000 C 0 0 -5.7602 0.2253 0.0000 O 0 0 -3.4277 0.0000 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 12 1 0 21 22 2 0 22 9 1 0 M END > CN(C)CCNC(=O)c1ccc2ccc3cccnc3c2n1 > 131862-18-5 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 0 > 0 > 1 > 294.35101 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -0.2446 3.5916 0.0000 O 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3229 3.6049 0.0000 O 0 0 -1.2799 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > OS(=O)(=O)c1cccc2cccnc12 > 85-48-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 209.22177 > CV4 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 6.3495 0.0668 0.0000 C 0 0 5.5976 1.3869 0.0000 C 0 0 4.0937 1.3869 0.0000 C 0 0 3.3418 0.0668 0.0000 C 0 0 4.0937 -1.2198 0.0000 C 0 0 5.5976 -1.2198 0.0000 C 0 0 3.3418 -2.5064 0.0000 C 0 0 1.8547 -2.5064 0.0000 C 0 0 1.0861 -1.2198 0.0000 C 0 0 -0.4010 -1.2198 0.0000 C 0 0 -1.1529 0.0668 0.0000 C 0 0 -2.6567 0.0668 0.0000 C 0 0 -3.4087 1.3869 0.0000 C 0 0 -2.6567 2.6735 0.0000 C 0 0 -3.4087 3.9768 0.0000 C 0 0 -2.6567 5.2634 0.0000 C 0 0 -1.1529 5.2634 0.0000 N 0 0 -0.4010 3.9768 0.0000 C 0 0 -1.1529 2.6735 0.0000 C 0 0 -0.4010 1.3869 0.0000 C 0 0 1.0861 1.3869 0.0000 C 0 0 1.8547 0.0668 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 11 1 0 20 21 1 0 21 22 2 0 22 4 1 0 22 9 1 0 M END > c1ccc2c(c1)ccc3cc4ccc5ccncc5c4cc23 > 24903-46-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 279.33461 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 N 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > NCCCCC(N)C(=O)O > 70-54-2 > CCRIS > 1 > CULYSINAT;FOSFOMLYS;LYSINECU;LYSINE-ZN;VAL-781 > WU,X, SKOG,K AND JAEGERSTAD,M, TRIGONELLINE, A NATURALLY OCCURRINGCONSTITUENT OF GREEN COFFEE BEANS BEHIND THE MUTAGENIC ACTIVITY OF ROASTEDCOFFEE?, MUTAT. RES. 391(3):171-177, 1997 > 0 > 0 > 0 > 0 > 146.18755 > CV1 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -6.0246 0.0892 0.0000 O 0 0 -5.2274 -0.8077 0.0000 N 0 0 -5.6058 -1.9465 0.0000 O 0 0 -3.7574 -0.5043 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 4 1 0 16 18 1 0 18 6 2 0 18 19 1 0 19 9 1 0 19 13 2 0 M END > ON(=O)c1cc2CCc3cccc4CCc(c1)c2c34 > 10549-22-1 > CCRIS > 1 > . > HIRAYAMA,T, WATANABE,T, AKITA,M, SHIMOMURA,S, FUJIOKA,Y, OZASA,S ANDFUKUI,S, RELATIONSHIPS BETWEEN STRUCTURE OF NITRATED ARENES AND THEIRMUTAGENICITY IN SALMONELLA TYPHIMURIUM, 2- AND 2,7-NITRO SUBSTI TUTED FLUORENE,PHENANTHRENE AND PYRENE, MUTAT. RES. 209(1-2):67-74, 1988 > 0 > 0 > 0 > 0 > 253.2958 > CV5 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.5654 -0.5102 0.0000 O 0 0 -5.3200 0.7861 0.0000 C 0 0 -6.6102 1.5527 0.0000 C 0 0 -7.1373 2.9349 0.0000 C 0 0 -8.6180 3.1745 0.0000 C 0 0 -9.5659 2.0119 0.0000 C 0 0 -9.0330 0.6098 0.0000 C 0 0 -7.5522 0.3702 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 11 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > COc1ccc(cc1)C(=O)C2OC2c3ccccc3 > 18873-03-5 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 1 > 254.28056 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 1.5608 -0.6002 0.0000 F 0 0 2.6000 -1.2000 0.0000 F 0 0 3.9000 0.7500 0.0000 C 0 0 4.9391 1.3502 0.0000 F 0 0 3.9000 1.9500 0.0000 F 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 M END > FC(Cl)C(F)(F)C(F)(F)Cl > 507-55-1 > CCRIS > 0 > . > BROCK,WJ, SHIN-YA,S, RUSCH,GM, HARDY,CJ AND TROCHIMOWICZ,HJ,INHALATION TOXICITY AND GENOTOXICITY OF HYDROCHLOROFLUOROCARBON (HCFC)-225CA ANDHCFC-225CB, J. APPL. TOXICOL. 19(2):101-112, 1999 > 0 > 0 > 0 > 0 > 202.93805 > CV5 $$$$ SciTegic02060916132D 24 28 0 0 0 0 999 V2000 1.0826 4.4659 0.0000 C 0 0 1.4177 3.3136 0.0000 O 0 0 0.3800 2.2300 0.0000 C 0 0 -1.1000 2.6000 0.0000 C 0 0 -2.1700 1.4900 0.0000 C 0 0 -3.7200 1.5500 0.0000 O 0 0 -4.2600 0.1100 0.0000 C 0 0 -5.5400 -0.7500 0.0000 O 0 0 -5.0900 -2.2300 0.0000 C 0 0 -3.5500 -2.2900 0.0000 C 0 0 -3.0300 -0.8400 0.0000 C 0 0 -1.7500 0.0300 0.0000 C 0 0 -0.2500 -0.3400 0.0000 C 0 0 0.1600 -1.8300 0.0000 O 0 0 1.6600 -2.2000 0.0000 C 0 0 1.9900 -3.3537 0.0000 O 0 0 2.7400 -1.0900 0.0000 C 0 0 2.2900 0.3700 0.0000 C 0 0 3.5900 1.2300 0.0000 C 0 0 3.6294 2.4294 0.0000 O 0 0 4.8000 0.3100 0.0000 C 0 0 4.2800 -1.1300 0.0000 C 0 0 4.9567 -2.1210 0.0000 O 0 0 0.8000 0.7300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 7 1 0 11 12 1 0 12 5 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 22 17 1 0 22 23 2 0 18 24 1 0 24 3 1 0 24 13 2 0 M END > COc1cc2OC3OC=CC3c2c4OC(=O)C5=C(C(O)CC5=O)c14 > 52819-96-2 > CCRIS > 1 > . > YOURTEE,DM AND KIRK-YOURTEE,CL, THE MUTAGENICITY OF AFLATOXIN Q1 TOSALMONELLA TYPHIMURIUM TA 100 WITH OR WITHOUT RAT OR HUMAN LIVER MICROSOMALPREPARATIONS, RES. COMMUN. CHEM. PATHOL. PHARMACOL. 54(1): 101-113,1986 > 1 > 1 > 0 > 1 > TRAIN > 328.27297 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.6003 1.4978 0.0000 O 0 0 3.8990 0.7455 0.0000 C 0 0 4.9395 1.3434 0.0000 O 0 0 3.8969 -0.4545 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2963 2.2453 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -3.6373 -3.6000 0.0000 O 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1.0392 -2.1000 0.0000 C 0 0 -1.2990 -5.2500 0.0000 O 0 0 0.0000 -4.5000 0.0000 C 0 0 0.6114 -3.4674 0.0000 C 0 0 0.7693 -5.8000 0.0000 C 0 0 0.1697 -6.8394 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 3 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 0 17 2 1 0 17 11 1 0 17 18 1 0 15 19 1 0 19 20 1 0 20 15 1 0 20 21 1 0 20 22 1 0 22 23 2 0 M END > CC1C(OC(=O)C)C2OC2C3=CC(=O)C4(CC13C)OC4(C)C=O > 56299-00-4 > CCRIS > 1 > . > LAFONT,J, ROMAND,A AND LAFONT,P, EFFECTS OF MYCOTOXINS ON BACTERIALGENETICS, MICROBIOL., ALIMENTS, NUTR. 1(3):251-258, 1983 > 0 > 0 > 0 > 1 > 320.33709 > CV5 $$$$ SciTegic02060916132D 27 30 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 N 0 0 -4.9546 1.9903 0.0000 C 0 0 -4.2067 3.2905 0.0000 N 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.6193 3.9803 0.0000 C 0 0 -0.1673 3.6256 0.0000 C 0 0 0.8689 4.7101 0.0000 C 0 0 0.4478 6.1498 0.0000 C 0 0 1.2768 7.0174 0.0000 C 0 0 -1.0096 6.5049 0.0000 C 0 0 -2.0458 5.4204 0.0000 C 0 0 -6.4469 1.8311 0.0000 C 0 0 -7.2337 3.1102 0.0000 C 0 0 -8.7329 3.0637 0.0000 C 0 0 -9.4423 1.7421 0.0000 C 0 0 -10.6418 1.7049 0.0000 C 0 0 -8.6524 0.4669 0.0000 C 0 0 -7.1532 0.5134 0.0000 C 0 0 -6.5209 -0.5066 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 8 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 10 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 23 25 1 0 25 26 2 0 26 20 1 0 26 27 1 0 M END > Cc1ccc(cc1)c2nc([nH]c2c3ccc(C)cc3)c4ccc(C)cc4C > 121111-59-9 > CCRIS > 1 > . > MERCANGOZ,A AND TUYLU,BA, DETECTION OF MUTAGENIC EFFECTS OF 2,4,5,TRI(SUBSTITUTE)PHENYL IMIDAZOLE AND ITS DERIVATIVES IN AMES/SALMONELLA/TESTSYSTEM,TURK. J. BIOL. 24(1):57-64, 2000 > 0 > 0 > 0 > 0 > 352.47145 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -3.1867 -3.0738 0.0000 N 0 0 -4.3557 -3.3450 0.0000 O 0 0 -2.3677 -3.9508 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 4 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1cc(c2ccc3cccc4ccc1c2c34)N(=O)O > 86674-49-9 > CCRIS > 1 > . > CONSOLO,MC, ANDERS,M AND HOWARD,PC, MUTAGENICITY OF THE PHENOLICMICROSOMAL METABOLITES OF 3-NITROFLUORANTHENE AND 1-NITROPYRENE IN STRAINS OFSALMONELLA TYPHIMURIUM, MUTAT. RES. 210(2):263-269, 1989 > 0 > 1 > 0 > 0 > 265.26344 > CV2 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 M END > CCCCN(C)N=O > 7068-83-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 116.16157 $$$$ SciTegic02060916132D 30 33 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4990 0.0000 C 0 0 5.1908 -0.7524 0.0000 C 0 0 5.1970 0.4475 0.0000 C 0 0 6.4945 -1.5201 0.0000 C 0 0 6.4905 -3.0171 0.0000 C 0 0 7.7851 -3.7689 0.0000 C 0 0 8.8259 -3.1716 0.0000 O 0 0 7.7811 -5.2660 0.0000 C 0 0 6.4825 -6.0112 0.0000 C 0 0 5.1878 -5.2594 0.0000 C 0 0 4.1471 -5.8567 0.0000 O 0 0 5.1919 -3.7624 0.0000 C 0 0 3.8973 -3.0106 0.0000 C 0 0 2.5981 -3.7622 0.0000 O 0 0 1.5580 -3.1638 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 13 15 1 0 15 3 1 0 15 8 2 0 11 16 1 0 16 17 2 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 2 3 24 25 1 0 25 26 2 0 25 27 1 0 27 20 1 0 27 28 2 0 28 16 1 0 28 29 1 0 29 30 1 0 M END > COc1cc(C)cc2C(=O)C(=CC(=O)c12)c3c(C)cc4C(=O)C=CC(=O)c4c3OC > 39093-14-6 > CCRIS > 0 > DIOSPDIME > HAZRA,B, PAL,S, SHETTY,TK AND BHATTACHARYA,RK, AN INVESTIGATION ON THEMUTAGENIC ACTIVITY OF DIOSPYRIN AND ITS SEMISYNTHETIC DERIVATIVES, MED. SCI.RES. 23(7):449-450, 1995 > 0 > 0 > 0 > 1 > 402.39611 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 O 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 2 0 M END > O=Cc1occc1 > 98-01-1 > EPA1 > 1 > FURFURAL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 96.08406 > CV1 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.5568 -2.0994 0.0000 C 0 0 2.5969 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 N 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > CCN(N=O)C(=N)NN(=O)O > 4245-77-6 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 163.13525 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 4 1 0 13 14 1 0 M END > ClC=Cc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl > 90301-92-1 > CCRIS > 0 > . > TARKPEA,M, HAGEN,I, CARLBERG,GE, KOLSAKER,P AND STORFLOR,H,MUTAGENICITY, ACUTE TOXICITY, AND BIOACCUMULATION POTENTIAL OF SIX CHLORINATEDSTYRENES, BULL. ENVIRON. CONTAM. TOXICOL. 35(4):525-530, 1985 > 0 > 0 > 0 > 1 > 310.81948 > CV5 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 M END > Oc1cc(Cl)c(Cl)c(Cl)c1 > 609-19-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 197.44642 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.8999 -0.7576 0.0000 C 0 0 3.9040 0.4424 0.0000 O 0 0 5.1972 -1.5121 0.0000 C 0 0 6.2387 -0.9161 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 7 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 12 1 0 19 20 1 0 20 21 1 0 M END > CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC > 23184-66-9 > CCRIS > 1 > . > MORIYA,M OHTA,T WATANABE,K MIYAZAWA,T KATO,K AND SHIRASU,Y, FURTHERMUTAGENICITY STUDIES ON PESTICIDES IN BACTERIAL REVERSION ASSAY SYSTEMS, MUTAT.RES. 116(3-4):185-216,1982 > 0 > 0 > 0 > 0 > 311.84683 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 2 1 0 M END > ON1CN(Cl)CN(Cl)C1 > 2244-21-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 172.01318 > CV1 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 M END > CCCCC(CC)C=O > NOCAS_M509 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.21204 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 9 11 1 0 11 12 2 0 M END > COC(=O)C1=CCCN(C1)N=O > 55557-02-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 170.1659 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9336 -3.1588 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 5.1877 -7.2109 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 2 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > CN(CCO)C(=O)Nc1ccccc1 > 36097-31-1 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 194.23036 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 P 0 0 7.7999 -1.2000 0.0000 S 0 0 9.0999 0.7500 0.0000 O 0 0 10.1394 0.1503 0.0000 C 0 0 6.4760 -0.7669 0.0000 O 0 0 6.4770 -1.9669 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 M END > CCSCCSP(=S)(OC)OC > 640-15-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 246.35086 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 5.1390 3.2119 0.0000 O 0 0 4.0947 1.1231 0.0000 C 0 0 5.1349 0.5249 0.0000 O 0 0 2.8078 0.3744 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 3 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 16 18 1 0 18 11 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cc1c2ccccc2cc3c4C=CC(=O)C(=O)c4ccc13 > 71989-02-1 > CCRIS > 1 > . > FLOWERS-GEARY,L, BLECZINSKI,W, HARVEY,RG AND PENNING,TM, CYTOTOXICITYAND MUTAGENICITY OF POLYCYCLIC AROMATIC HYDROCARBON O-QUINONES PRODUCED BYDIHYDRODIOL DEHYDROGENASE, CHEM.- BIOL. INTERACT. 99(1-3) :55-72, 1995 > 0 > 1 > 0 > 0 > 272.29738 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -4.8703 9.4839 0.0000 C 0 0 -4.8749 8.2840 0.0000 C 0 0 -5.9166 7.6883 0.0000 C 0 0 -3.5785 7.5278 0.0000 N 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -1.2461 5.8665 0.0000 O 0 0 -2.2935 3.7700 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 10 1 0 18 14 2 0 M END > CC(C)NCC(O)COc1cccc2[nH]ccc12 > 13523-86-9 > CCRIS > 0 > PINDOLOL > OKINE,LKN, IOANNIDES,C AND PARKE,DV, STUDIES ON THE POSSIBLEMUTAGENICITY OF BETA-ADRENERGIC BLOCKER DRUGS, TOXICOL. LETT. 16(3-4):167-174,1983 > 0 > 0 > 0 > 0 > 248.32079 > CV2 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -7.7659 -3.0362 0.0000 O 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -5.3950 -4.4193 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 19 1 0 19 8 1 0 19 20 2 0 20 11 1 0 20 15 1 0 6 21 1 0 21 2 1 0 21 22 1 0 M END > OC1C=Cc2c(cc3ccc4cccc5ccc2c3c45)C1O > 60657-25-2 > CCRIS > 1 > . > CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986 > 0 > 1 > 0 > 1 > 286.32396 > CV3 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 0.2552 -3.1461 0.0000 C 0 0 1.2925 -3.7494 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8982 -0.7550 0.0000 C 0 0 5.1971 -1.5054 0.0000 C 0 0 6.4964 -0.7559 0.0000 C 0 0 6.4970 0.7441 0.0000 C 0 0 7.7955 1.4967 0.0000 O 0 0 7.7939 2.9975 0.0000 C 0 0 9.0924 3.7501 0.0000 C 0 0 9.0908 5.2510 0.0000 N 0 0 10.1291 5.8527 0.0000 C 0 0 8.0508 5.8495 0.0000 C 0 0 5.1982 1.4946 0.0000 C 0 0 3.8989 0.7451 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 4 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 14 21 1 0 21 22 2 0 22 11 1 0 3 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > CCC(=C(c1ccccc1)c2ccc(OCCN(C)C)cc2)c3ccccc3 > 10540-29-1 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y96 > 1 > 0 > 0 > 0 > TRAIN > 371.51456 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.6307 0.6000 0.0000 O 0 0 -2.5914 0.0000 0.0000 C 0 0 -2.5914 -1.4965 0.0000 C 0 0 -1.2957 -2.2629 0.0000 C 0 0 0.0000 -1.4965 0.0000 C 0 0 1.2957 -2.2629 0.0000 C 0 0 2.5914 -1.4965 0.0000 C 0 0 2.5914 0.0000 0.0000 C 0 0 1.2957 0.7482 0.0000 C 0 0 1.2957 2.2447 0.0000 C 0 0 0.0000 3.0112 0.0000 C 0 0 -1.2957 2.2447 0.0000 C 0 0 -1.2957 0.7482 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 2 1 0 13 14 2 0 14 5 1 0 14 9 1 0 M END > O=C1C=Cc2cccc3cccc1c23 > 548-39-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 180.20202 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 N 0 0 9.0999 0.7500 0.0000 N 0 0 10.1394 0.1503 0.0000 O 0 0 7.8030 -1.5008 0.0000 C 0 0 8.8431 -2.0994 0.0000 O 0 0 6.7648 -2.1026 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 7 10 1 0 10 11 2 0 10 12 1 0 M END > CCCCCCN(N=O)C(=O)N > 18774-85-1 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 173.2129 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > CCOC(=O)C(=C)C > 97-63-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 114.1424 $$$$ SciTegic02060916132D 28 31 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6379 -0.1276 0.0000 C 0 0 -2.5797 -1.9482 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -0.2414 2.0691 0.0000 C 0 0 -2.2713 2.6114 0.0000 C 0 0 -3.7404 2.3211 0.0000 C 0 0 -2.9326 1.4338 0.0000 C 0 0 -4.9234 2.1199 0.0000 C 0 0 -4.7287 3.4666 0.0000 N 0 0 -4.2442 4.8832 0.0000 C 0 0 -5.2289 6.0108 0.0000 C 0 0 -4.7445 7.4273 0.0000 C 0 0 -3.2754 7.7162 0.0000 C 0 0 -2.2907 6.5886 0.0000 C 0 0 -2.7751 5.1720 0.0000 C 0 0 -1.7904 4.0444 0.0000 C 0 0 -1.4326 5.1899 0.0000 C 0 0 -1.0202 3.1242 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 12 13 1 0 13 2 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 16 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 25 26 1 0 26 15 1 0 26 27 1 0 26 28 1 0 M END > CC1C(C)(C)Nc2ccccc2C1(C)C3C(C)(C)Nc4ccccc4C3(C)C > 26780-96-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 376.57744 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -8.8299 -0.9266 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(cc2)N(=O)O)cc1 > 2687-40-3 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 1 > 0 > 0 > 274.27195 > CV5 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 -4.9600 5.9567 0.0000 C 0 0 -5.3055 4.8075 0.0000 N 0 0 -4.2775 3.7140 0.0000 C 0 0 -3.1094 3.9890 0.0000 O 0 0 -4.7096 2.2767 0.0000 O 0 0 -3.6810 1.1807 0.0000 C 0 0 -4.1672 0.0000 0.0000 C 0 0 -3.1485 -1.3659 0.0000 C 0 0 -1.6669 -1.0186 0.0000 C 0 0 -0.4399 -1.9215 0.0000 N 0 0 -0.4288 -3.1215 0.0000 C 0 0 0.7408 -1.0186 0.0000 C 0 0 2.2688 -1.0186 0.0000 N 0 0 2.9704 -1.9921 0.0000 C 0 0 2.7318 0.3704 0.0000 C 0 0 1.5048 1.2733 0.0000 C 0 0 0.3010 0.3704 0.0000 C 0 0 -0.0785 1.5088 0.0000 C 0 0 -1.2039 0.3704 0.0000 C 0 0 -2.2225 1.5280 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 0 17 19 1 0 19 9 1 0 19 20 2 0 20 6 1 0 M END > CNC(=O)Oc1ccc2N(C)C3N(C)CCC3(C)c2c1 > 57-47-6 > CCRIS > 0 > . > ORNER,GA, SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OFPHYSOSTIGMINE FREE BASE IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGENICITYTEST, LETTERMAN ARMY INSTITUTE OF RESEARCH, LAIR-IR-389:TOXICO LOGYSER-243, JULY1989 > 0 > 0 > 0 > 0 > 275.34614 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 3 0 M END > ON(=O)c1ccc(cc1)C#N > 619-72-7 > CCRIS > 0 > . > SHIMIZU,M AND YANO,E, MUTAGENICITY OF MONO-NITROBENZENE DERIVATIVES INTHE AMES TEST AND REC ASSAY, MUTAT. RES. 170(1-2):11-22, 1986 > 0 > 1 > 0 > 0 > 150.13474 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CC(C)Nc1ccccc1 > 768-52-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.20622 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 0.2391 3.1845 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 2.5595 0.2893 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1.5802 -0.7790 0.0000 C 0 0 0.0890 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 -2.2924 -0.4674 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 6.0089 -1.7333 0.0000 N 0 0 7.0385 -2.7135 0.0000 C 0 0 7.3439 -1.2449 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 9 11 1 0 11 4 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 2 1 0 20 12 2 0 7 21 1 0 21 22 1 0 22 23 1 0 23 21 1 0 M END > Cc1nc2C(=O)C(=CC(=O)c2c3[nH]c4ccccc4c13)N5CC5 > 113698-23-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 303.31471 > CV3 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 4 1 0 M END > CC(=O)n1ccnc1 > 2466-76-4 > EPA1 > 0 > ACIMIDAZ1 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 110.11394 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 2.3238 -0.1256 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2709 -1.9497 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3233 -0.1247 0.0000 C 0 0 -1.2626 -2.2300 0.0000 C 0 0 0.0369 -2.9809 0.0000 N 0 0 0.0372 -4.4818 0.0000 C 0 0 0.0374 -5.6818 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.3039 3.7494 0.0000 C 0 0 -2.3440 4.3479 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 3 11 12 2 0 7 13 1 0 13 2 1 0 5 14 1 0 14 15 2 3 15 16 2 0 M END > CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O > NOCAS_M573 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 222.28352 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 4.2483 0.9031 0.0000 C 0 0 3.0746 1.1530 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 3.0464 3.5682 0.0000 N 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -3.2576 -1.3543 0.0000 N 0 0 -1.9399 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 7 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2c3ccncc3ccc12 > 147293-15-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 198.2239 > CV5 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 6 10 1 0 2 11 1 0 M END > CC(=CCCC(=CC=O)C)C > 5392-40-5 > EPA3 > 0 > CITRAL > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 152.23343 $$$$ SciTegic02060916132D 54 62 0 0 0 0 999 V2000 -6.4727 -3.0176 0.0000 C 0 0 -6.4645 -4.2175 0.0000 O 0 0 -5.1600 -4.9600 0.0000 C 0 0 -3.9200 -4.2600 0.0000 C 0 0 -2.6700 -4.9600 0.0000 C 0 0 -2.6700 -6.3700 0.0000 C 0 0 -1.4400 -7.0600 0.0000 C 0 0 -0.1800 -6.3700 0.0000 C 0 0 -0.1800 -4.9600 0.0000 N 0 0 -1.4400 -4.2600 0.0000 C 0 0 -1.4400 -1.6500 0.0000 C 0 0 0.1900 1.1800 0.0000 S 0 0 0.2000 2.4900 0.0000 C 0 0 1.4700 1.8000 0.0000 C 0 0 3.0400 2.6500 0.0000 C 0 0 4.4200 1.8100 0.0000 N 0 0 3.3322 1.3034 0.0000 C 0 0 4.4200 0.5600 0.0000 C 0 0 5.5500 1.2700 0.0000 C 0 0 5.5500 2.6900 0.0000 C 0 0 6.8200 3.3800 0.0000 C 0 0 6.8400 4.8000 0.0000 C 0 0 7.8871 5.3861 0.0000 C 0 0 5.6000 5.5400 0.0000 C 0 0 5.5681 7.0472 0.0000 O 0 0 4.5169 7.6261 0.0000 C 0 0 4.3000 4.8400 0.0000 C 0 0 3.2802 5.4724 0.0000 O 0 0 4.2800 3.4300 0.0000 C 0 0 3.0100 -0.2800 0.0000 C 0 0 3.0100 -1.4800 0.0000 O 0 0 1.4700 0.4000 0.0000 N 0 0 0.2000 -0.2800 0.0000 C 0 0 0.2000 -1.7700 0.0000 C 0 0 1.4900 -2.5200 0.0000 O 0 0 0.8900 -4.1100 0.0000 C 0 0 1.6494 -5.0391 0.0000 O 0 0 -1.0200 0.4000 0.0000 C 0 0 -2.2500 -0.2800 0.0000 C 0 0 -2.2500 -1.6200 0.0000 O 0 0 -4.0900 -1.8700 0.0000 C 0 0 -4.9100 -0.4900 0.0000 O 0 0 -3.5200 0.4000 0.0000 C 0 0 -3.5200 1.8000 0.0000 C 0 0 -4.5589 2.4006 0.0000 C 0 0 -2.2500 2.4900 0.0000 C 0 0 -2.2516 3.9909 0.0000 O 0 0 -3.5516 4.7409 0.0000 C 0 0 -3.5528 5.9409 0.0000 O 0 0 -4.5905 4.1403 0.0000 C 0 0 -1.0200 1.8000 0.0000 C 0 0 -3.9200 -7.0600 0.0000 C 0 0 -5.1600 -6.3700 0.0000 C 0 0 -6.1994 -6.9697 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 2 0 24 25 1 0 25 26 1 0 24 27 1 0 27 28 1 0 27 29 2 0 29 15 1 0 29 20 1 0 18 30 1 0 30 31 1 0 30 32 1 0 32 14 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 10 1 0 36 37 2 0 33 38 1 0 38 39 2 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 43 39 1 0 43 44 2 0 44 45 1 0 44 46 1 0 46 47 1 0 47 48 1 0 48 49 2 0 48 50 1 0 46 51 2 0 51 13 1 0 51 38 1 0 6 52 1 0 52 53 2 0 53 3 1 0 53 54 1 0 M END > COc1cc2c(CCNC23CSC4C5C6N(C)C(Cc7cc(C)c(OC)c(O)c67)C(O)N5C(COC3=O)c8c9OCOc9c(C)c(OC(=O)C)c48)cc1O > 114899-77-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 761.83722 > CV5 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -3.8972 5.2500 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 11 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 14 1 0 M END > O1C2C1c3cc4ccccc4cc3c5ccccc25 > 962-32-3 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 1 > 1 > 0 > 1 > TRAIN > 244.28728 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 Br 0 0 1.6281 -2.2462 0.0000 C 0 0 2.8218 -2.1229 0.0000 Br 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Br 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 4 1 0 M END > BrC(Br)C1=C(Br)C(=O)OC1 > 199536-79-3 > CCRIS > 1 > . > LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENT S,CHEM. RES. TOXICOL.10(12):1427-1436, 1997 > 0 > 0 > 0 > 1 > 334.78811 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -0.7632 -1.6329 0.0000 C 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 -2.0662 0.3081 0.0000 C 0 0 -2.0667 1.5081 0.0000 O 0 0 -3.1055 -0.2919 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 2 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CC1(CO1)C(=O)N > 89925-00-8 > CCRIS > 1 > . > HASHIMOTO,K AND TANII,H, MUTAGENICITY OF ACRYLAMIDE AND ITS ANALOGUESIN SALMONELLA TYPHIMURIUM, MUTAT. RES. 158(3):129-133, 1985 > 0 > 1 > 0 > 1 > 101.10387 > CV3 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > N(c1ccccc1)c2ccccc2 > 122-39-4 > VITIC > 0 > DIPHENYLA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 169.22244 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.0024 -3.9168 0.0000 O 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 M END > OCc1c2ccccc2cc3c1ccc4ccccc34 > 105708-80-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 258.31385 > CV3 $$$$ SciTegic02060916132D 23 24 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 N 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 C 0 0 1.2902 -8.2535 0.0000 N 0 0 1.2885 -9.4535 0.0000 O 0 0 2.3305 -7.6553 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 13 18 1 0 18 19 2 0 18 20 1 0 5 21 1 0 21 22 2 0 21 23 1 0 M END > Cc1ccc(cc1N=N(O)c2cc(ccc2C)N(=O)O)N(=O)O > 67151-57-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 322.31651 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.6321 -2.2464 0.0000 C 0 0 -3.1114 -2.3441 0.0000 N 0 0 -3.4619 -3.8026 0.0000 C 0 0 -2.1831 -4.5866 0.0000 C 0 0 -1.0423 -3.6127 0.0000 S 0 0 -2.0628 -6.0801 0.0000 N 0 0 -0.9791 -6.5954 0.0000 O 0 0 -3.0507 -6.7612 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 11 13 1 0 13 14 2 0 13 15 1 0 M END > CC1CNC(=O)N1c2ncc(s2)N(=O)O > NOCAS_M132 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 230.24429 > CV3 $$$$ SciTegic02060916132D 29 28 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 5.2030 -1.5008 0.0000 C 0 0 6.2431 -2.0994 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 P 0 0 9.0999 1.9500 0.0000 O 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 13.0030 -1.5008 0.0000 C 0 0 14.0431 -2.0994 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 C 0 0 7.7760 1.5169 0.0000 O 0 0 7.7772 3.0177 0.0000 C 0 0 6.4786 3.7700 0.0000 C 0 0 5.1764 3.0237 0.0000 C 0 0 4.1387 3.6264 0.0000 C 0 0 6.4798 5.2708 0.0000 C 0 0 5.1811 6.0231 0.0000 C 0 0 5.1824 7.5239 0.0000 C 0 0 4.1440 8.1254 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 10 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC > NOCAS_M571 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 434.6331 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 M END > ONc1ccc(cc1)N=O > 105-11-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 138.12404 > CV5 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7802 -3.0220 0.0000 C 0 0 -8.8161 -3.6277 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 10 14 1 0 14 15 2 0 15 7 1 0 5 16 1 0 16 17 2 0 17 2 1 0 M END > Clc1ccc(Oc2ccc(NC=O)cc2)cc1 > 51489-62-4 > CCRIS > 1 > . > MIYAUCHI,M, ENDOH,Y AND UEMATSU,T, MUTAGENIC ACTIVITY OF THE AMIDODERIVATIVES AND THEIR HYDROXAMIC ACIDS OF NITROBIPHENYL ETHERS, BULL. ENVIRON.CONTAM. TOXICOL. 55(3):446-452, 1995 > 0 > 0 > 0 > 1 > 247.677 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.1385 -3.3418 0.0000 Cl 0 0 -2.3548 0.7651 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 2 1 0 7 8 1 0 8 9 1 0 6 10 1 0 M END > OC1OC(=O)C(=C1CCl)Cl > 125974-08-5 > CCRIS > 1 > . > LALONDE,RT, BU,L, HENWOOD,A, FIUMANO,J AND ZHANG,L, BROMINE-,CHLORINE-, AND MIXED HALOGEN-SUBSTITUTED 4-METHYL-2(5H)-FURANONES: SYNTHESIS ANDMUTAGENIC EFFECTS OF HALOGEN AND HYDROXYL GROUP REPLACEMENT S,CHEM. RES. TOXICOL.10(12):1427-1436, 1997 > 0 > 1 > 0 > 1 > 182.98945 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 2 0 10 2 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > Oc1c(Cl)cc(Cl)c(Cl)c1N(=O)O > 82-62-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 244.45986 > CV3 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -2.3272 3.6028 0.0000 O 0 0 -0.2489 3.5938 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 11 12 1 0 12 13 2 0 12 14 1 0 M END > Oc1ccc2ccccc2c1N(=O)O > 550-60-7 > CCRIS > 1 > . > SUZUKI,J, WATANABE,T AND SUZUKI,S, FORMATION OF MUTAGENS BYPHOTOCHEMICAL REACTION OF 2-NAPHTHOL IN AQUEOUS NITRITE SOLUTION, CHEM. PHARM.BULL. 36(6): 2204-2211, 1988 > 0 > 0 > 0 > 0 > 191.18336 > CV4 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.2886 -5.2810 0.0000 C 0 0 1.2848 -6.4810 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 M END > CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)O > 56-38-2 > EPA2 > 0 > PARATHION > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 293.2765 > CV4 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.5030 2.7388 0.0000 N 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 2 1 0 14 6 2 0 M END > Nc1nccc2[nH]c3ccccc3c12 > 79642-27-6 > CCRIS > 1 > . > LIN,JK, WU,SS AND CHEN,JT, MUTAGENICITIES OF NITROSATED CARBOLINEDERIVATIVES, PROC. NATL. SCI. COUNC., REPUB. CHINA, PART B: LIFE SCI.10(4):280-286, 1986 > 0 > 0 > 0 > 0 > 183.20926 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 6.2297 -5.4127 0.0000 C 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 5.1873 -7.5117 0.0000 N 0 0 6.2253 -8.1139 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 2 14 1 0 14 15 2 0 M END > CN(CCCC(=O)c1cccnc1)N=O > 64091-91-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 207.22912 > CV4 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 Cl 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 8 10 1 0 M END > CCOC(=O)C(Cl)C(=O)C > 609-15-4 > CCRIS > 0 > A-21960 > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y95 > 0 > 1 > 0 > 1 > 164.58686 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -0.9876 -5.2165 0.0000 O 0 0 0.5042 -5.3733 0.0000 C 0 0 0.1936 -6.5324 0.0000 C 0 0 1.8508 -5.9728 0.0000 O 0 0 2.4608 -4.6024 0.0000 O 0 0 1.1143 -4.0030 0.0000 C 0 0 1.7678 -2.9965 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 12 1 0 16 17 1 0 16 18 1 0 18 10 1 0 18 19 2 0 19 2 1 0 19 7 1 0 M END > CC1=CC(=O)Oc2ccc3OC4(C)OOC4(C)c3c12 > 129812-26-6 > CCRIS > 1 > . > ADAM,W, HAUER,H, MOSANDL,T, SAHA-MOELLER,CR, WAGNER,W AND WILD,D,FUROCOUMARIN-, NAPHTHOFURAN-, AND FUROQUINOLINE-ANNULATED 1,2-DIOXETANES:SYNTHESIS, THERMOLYSIS, AND MUTAGENICITY, LIEBIGS ANN. CHEM. ( 12):1227-1236,1990 > 0 > 0 > 0 > 1 > 260.24208 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.1977 -0.0068 0.0000 N 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.7981 -0.0090 0.0000 C 0 0 -9.0972 0.7409 0.0000 C 0 0 -9.0972 2.2409 0.0000 C 0 0 -7.7982 2.9910 0.0000 C 0 0 -6.4991 2.2410 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 4 7 1 0 7 8 2 3 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 10 1 0 M END > C1CCC(CC1)N=C=NC2CCCCC2 > 538-75-0 > VITIC > 0 > DCCD > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 206.32718 > TRAIN $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 0.6900 -2.6000 0.0000 C 0 0 0.6900 -1.4000 0.0000 C 0 0 1.7700 -1.0200 0.0000 C 0 0 1.2500 0.0000 0.0000 C 0 0 0.0000 0.3500 0.0000 C 0 0 -1.7400 -0.9500 0.0000 C 0 0 -0.4700 -0.9800 0.0000 C 0 0 -0.5300 1.4700 0.0000 C 0 0 -1.6609 1.8715 0.0000 C 0 0 0.2955 2.3410 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 5 1 0 8 9 1 0 8 10 1 0 M END > CC1CCC2CC1C2(C)C > 473-55-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 138.24992 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -3.0882 -6.4283 0.0000 O 0 0 -4.1264 -5.8265 0.0000 N 0 0 -5.1665 -6.4250 0.0000 O 0 0 -4.1233 -4.3250 0.0000 C 0 0 -5.4230 -3.6079 0.0000 C 0 0 -5.4230 -2.1289 0.0000 C 0 0 -4.1233 -1.3894 0.0000 C 0 0 -2.8236 -2.1289 0.0000 C 0 0 -2.8236 -3.6079 0.0000 C 0 0 -1.5238 -4.3250 0.0000 N 0 0 -0.2241 -3.6079 0.0000 C 0 0 -0.2241 -2.1289 0.0000 C 0 0 1.0756 -1.3670 0.0000 C 0 0 1.0532 0.1345 0.0000 N 0 0 -0.2465 0.9188 0.0000 C 0 0 -0.2689 2.3978 0.0000 C 0 0 -1.5911 3.1597 0.0000 C 0 0 -2.9132 2.3754 0.0000 C 0 0 -2.9132 0.9188 0.0000 C 0 0 -1.5687 0.1345 0.0000 C 0 0 -1.5238 -1.3894 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 8 1 0 21 12 1 0 M END > ON(=O)c1cccc2c1ncc3cnc4ccccc4c23 > 132934-48-6 > CCRIS > 1 > . > UPTON,M AND UPTON,C, NOVEL NITRATED DERIVATIVES OF5,8-DIAZABENZO[C]-PHENANTHRENE AND 9,14-DIAZADIBENZ[A,E]ACEPHENANTHRYLENE:NEWCLASSES OF POTENT MUTAGENIC COMPOUNDS, MUTAGENESIS 14(6):587-593,1999 > 0 > 1 > 0 > 0 > 277.27743 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 -4.9447 3.6050 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6176 -0.1242 0.0000 C 0 0 2.5647 -1.9483 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 1.2964 2.6973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 M END > CCOc1ccc2NC(C)(C)C=C(C)c2c1 > 91-53-2 > VITIC > 0 > ETHOXYQUI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 217.30675 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 6.5130 -4.0759 0.0000 C 0 0 5.5493 -4.7909 0.0000 N 0 0 4.1277 -4.3539 0.0000 C 0 0 3.2441 -5.5502 0.0000 S 0 0 4.1306 -6.7602 0.0000 C 0 0 5.5553 -6.2909 0.0000 C 0 0 3.6552 -2.9294 0.0000 N 0 0 2.1855 -2.6254 0.0000 N 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.9234 1.2700 0.0000 C 0 0 6.4199 1.1671 0.0000 C 0 0 7.0791 -0.1803 0.0000 C 0 0 6.2418 -1.4248 0.0000 C 0 0 4.7453 -1.3220 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.0825 2.3453 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 3 6 2 1 0 3 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 10 17 1 0 17 18 1 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 9 1 0 24 19 1 0 M END > CN1=C(SC=C1)N=Nc2c(c3ccccc3)n(C)c4ccccc24 > 42373-04-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 334.43801 > CV4 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 3.8167 -8.2201 0.0000 C 0 0 4.5250 -7.2514 0.0000 C 0 0 3.9195 -5.8781 0.0000 C 0 0 4.8054 -4.6666 0.0000 C 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 C 0 0 6.1467 -1.8742 0.0000 O 0 0 3.9511 -0.8815 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 C 0 0 1.8365 -3.7777 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 4.2567 0.5878 0.0000 C 0 0 3.2235 1.6679 0.0000 C 0 0 3.6446 3.1076 0.0000 C 0 0 5.1019 3.4627 0.0000 C 0 0 6.1382 2.3782 0.0000 C 0 0 5.7171 0.9385 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 5 1 0 10 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 8 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 > 50-33-9 > VITIC > 0 > AMINOPPHE;CLOFEZONE;PHENYLBUT;PHBUTDIET;PHENYBUGE;PHENYLBUP;PHENYLBQU;PHEBUTHIA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 308.3743 > CV1 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Br 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > Nc1ccc(cc1Br)c2ccc(N)c(Br)c2 > 34237-98-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 342.0292 > CV3 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 1 0 11 13 1 0 13 14 2 0 13 15 1 0 M END > CC(C)Cc1ccc(cc1)C(C)C(=O)O > 15687-27-1 > CCRIS > 0 > IBUPROFEN;IBUPROFAL;DR9603131;IBUPRGUAI;IBUPROLYS;IBUPROMEG;IBUPROFNA;IBUPROFZN > OLDHAM,JW, PRESTON,RF AND PAULSON,JD, MUTAGENICITY TESTING OF SELECTEDANALGESICS IN AMES SALMONELLA STRAINS, J. APPL. TOXICOL. 6(4):237-243,1986 > 0 > 0 > 0 > 0 > 206.28082 > CV4 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -0.0066 3.2432 0.0000 C 0 0 -1.0607 2.6698 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 3 1 0 21 12 1 0 M END > CCc1c2ccccc2c(C)c3ccc4ccccc4c13 > 16354-55-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 270.36762 > CV3 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 -6.4972 0.7364 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 15 16 1 0 7 17 1 0 17 18 2 0 18 4 1 0 M END > ON(=O)c1ccc(Oc2ccc(Cl)cc2Cl)cc1 > 1836-75-5 > EPA2 > 1 > NITROFEN > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 286.11076 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 2 0 13 6 1 0 M END > CNCC(O)c1ccc(O)c(O)c1 > 51-43-4 > CCRIS > 0 > RACEPINEP;RACEPIHCL > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T, MORTELMANS,K AND SPECK,W,SALMONELLA MUTAGENICITY TESTS: III. RESULTS FROM THE TESTING OF 255 CHEMICALS,ENVIRON. MOL. MUTAGEN. 9(SUPPL.9):1-110, 1987 > 0 > 0 > 0 > 0 > 183.20442 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Cc1cnccn1 > 109-08-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 94.11454 > CV1 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 -0.7468 4.2076 0.0000 C 0 0 0.7532 4.2093 0.0000 O 0 0 0.0046 3.0009 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 17 12 1 0 M END > C1OC1c2c3ccccc3cc4ccccc24 > 61695-73-6 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 220.26588 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 N 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 1 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 M END > c1ccc2c(c1)ccc3cccnc23 > 230-27-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 179.21726 > CV1 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -3.9091 1.5019 0.0000 N 0 0 -3.9067 3.0027 0.0000 C 0 0 -5.2030 3.7575 0.0000 C 0 0 -5.1976 5.2575 0.0000 C 0 0 -3.8958 6.0028 0.0000 C 0 0 -2.5995 5.2481 0.0000 C 0 0 -2.6050 3.7481 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 M END > N(c1ccccc1)c2ccc3ccccc3c2 > 135-88-6 > VITIC > 0 > NEOZONED > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 219.28112 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0947 5.2471 0.0000 C 0 0 -10.3929 6.0001 0.0000 C 0 0 -10.3912 7.2001 0.0000 O 0 0 -10.3993 3.0007 0.0000 C 0 0 -11.6967 3.7552 0.0000 C 0 0 -12.7382 3.1591 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 16 20 1 0 20 21 1 0 21 22 1 0 M END > Cc1ccc(cc1)N=Nc2ccc(cc2)N(CCO)CCO > 58329-89-8 > CCRIS > 0 > . > SHAHIN,MM, EVALUATION OF THE MUTAGENICITY OF AZO DYES IN SALMONELLATYPHIMURIUM: A STUDY OF STRUCTURE-ACTIVITY RELATIONSHIPS, MUTAGENESIS 4(2):115-125, 1989 > 0 > 1 > 0 > 1 > 299.36753 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 N 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 7 9 1 0 M END > CNC(=O)N(O)C(=O)C > 106807-80-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 132.11792 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 2.0413 2.9885 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 5.6022 2.4058 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 15 9 1 0 6 16 1 0 16 2 1 0 16 17 1 0 17 18 1 0 18 19 1 0 18 20 1 0 20 2 1 0 20 21 1 0 M END > CC12CCC3C(CCc4cc(O)ccc34)C1CC(O)C2O > 50-27-1 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y96 > 0 > 0 > 0 > 0 > 288.38136 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1.5608 -0.6002 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 3 6 1 0 6 7 1 0 M END > CCC(C)(C)OC > 994-05-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 102.17476 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 M END > CCC=CC=O > 1576-87-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 84.11642 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 2 1 0 M END > Cc1ccc(CO)cc1 > 589-18-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.1644 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 N 0 0 1.2956 -3.7547 0.0000 O 0 0 1.2951 -5.2556 0.0000 C 0 0 0.2561 -5.8559 0.0000 O 0 0 2.3344 -5.8556 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 16 18 1 0 18 19 2 0 19 13 1 0 M END > CCCCON(OC(=O)C)C(=O)c1ccc(Cl)cc1 > 131229-62-4 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 285.72344 > CV1 $$$$ SciTegic02060916132D 20 20 0 0 0 0 999 V2000 6.4838 -9.4648 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 2.5886 -6.0033 0.0000 C 0 0 1.5513 -5.4000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 15 18 1 0 18 19 2 0 18 20 1 0 M END > CCCCC(CC)COC(=O)c1ccc(cc1)C(=O)O > 155603-50-2 > CCRIS > 0 > . > BARBER,ED, GENETIC TOXICOLOGY TESTING OFDI(2-ETHYLHEXYL)TEREPHTHALATE, ENVIRON. MOL. MUTAGEN. 23(3):228-233,1994 > 0 > 0 > 0 > 0 > 278.34348 > CV3 $$$$ SciTegic02060916132D 39 44 0 0 0 0 999 V2000 -6.8446 -4.4274 0.0000 C 0 0 -5.7956 -3.8447 0.0000 O 0 0 -5.7700 -2.3700 0.0000 C 0 0 -7.0700 -1.5200 0.0000 C 0 0 -7.0700 0.2600 0.0000 C 0 0 -7.1223 1.4589 0.0000 C 0 0 -8.0820 -0.3849 0.0000 O 0 0 -5.7700 1.0900 0.0000 C 0 0 -4.4800 0.2600 0.0000 C 0 0 -3.1800 1.0900 0.0000 C 0 0 -1.8900 0.2600 0.0000 C 0 0 -0.6000 1.0900 0.0000 C 0 0 -0.6000 2.2900 0.0000 O 0 0 0.6700 0.2600 0.0000 C 0 0 1.9700 1.0900 0.0000 C 0 0 1.9700 2.7700 0.0000 O 0 0 3.2600 3.6300 0.0000 C 0 0 5.0700 2.1800 0.0000 O 0 0 4.5800 0.2600 0.0000 C 0 0 5.4188 -0.5981 0.0000 C 0 0 5.6700 1.0400 0.0000 C 0 0 6.6804 0.3927 0.0000 O 0 0 5.6700 2.6500 0.0000 C 0 0 4.7600 3.6100 0.0000 C 0 0 5.4935 4.5597 0.0000 O 0 0 6.9950 3.3953 0.0000 N 0 0 7.0089 4.5952 0.0000 C 0 0 8.0274 2.7836 0.0000 C 0 0 3.2600 0.2600 0.0000 C 0 0 3.2600 -1.5200 0.0000 C 0 0 1.9700 -2.3700 0.0000 C 0 0 1.9700 -3.5700 0.0000 O 0 0 0.6700 -1.5200 0.0000 C 0 0 -0.6000 -2.3700 0.0000 C 0 0 -0.6000 -3.5700 0.0000 O 0 0 -1.8900 -1.5200 0.0000 C 0 0 -3.1800 -2.3700 0.0000 C 0 0 -3.1800 -3.5700 0.0000 O 0 0 -4.4800 -1.5200 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 17 1 0 24 25 1 0 23 26 1 0 26 27 1 0 26 28 1 0 19 29 1 0 29 15 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 14 1 0 33 34 1 0 34 35 2 0 34 36 1 0 36 11 2 0 36 37 1 0 37 38 1 0 37 39 2 0 39 3 1 0 39 9 1 0 M END > COC1CC(C)(O)Cc2cc3C(=O)c4c5OC6OC(C)(C(O)C(C6O)N(C)C)c5cc(O)c4C(=O)c3c(O)c12 > NOCAS_M305 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 541.54643 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -0.0031 3.0008 0.0000 C 0 0 -1.0432 3.5993 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 2 0 9 10 1 0 10 11 2 0 11 4 1 0 11 12 1 0 M END > CCOc1cc(C=O)ccc1O > 121-32-4 > VITIC > 0 > ETHYLVANI > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 166.1739 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -2.6030 2.9985 0.0000 C 0 0 -3.9023 3.7481 0.0000 C 0 0 -3.9029 5.2481 0.0000 C 0 0 -2.6041 5.9986 0.0000 C 0 0 -1.3048 5.2491 0.0000 C 0 0 -1.3042 3.7491 0.0000 C 0 0 -2.6016 7.4994 0.0000 N 0 0 -1.5618 8.0984 0.0000 C 0 0 -3.6400 8.1009 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 13 16 1 0 16 17 2 3 17 10 1 0 9 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 21 24 1 0 24 25 1 0 24 26 1 0 M END > CNc1ccc(cc1)C(=C2C=CC(=NC)C=C2)c3ccc(cc3)N(C)C > 62902-12-9 > CCRIS > 0 > . > AIDOO,A, GAO,N, NEFT,RE, SCHOL,HM, HASS,BS, MINOR,TY AND HEFLICH,RH,EVALUATION OF THE GENOTOXICITY OF GENTIAN VIOLET IN BACTERIAL AND MAMMALIAN CELLSYSTEMS, TERATOG., CARCINOG., MUTAGEN. 10(6):449-462 , 1990 > 0 > 0 > 0 > 0 > 343.4647 > CV2 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 N 0 0 -4.1706 8.1016 0.0000 C 0 0 -5.2057 5.9989 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 N 0 0 -2.6009 3.0010 0.0000 C 0 0 -1.5627 3.6028 0.0000 O 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 23 9 1 0 23 13 1 0 M END > CN(C)CCNC(=O)c1cccc2c(O)c3ccccc3nc12 > 103554-58-1 > CCRIS > 1 > . > DENNY,WA, TURNER,PM, ATWELL,GJ, REWCASTLE,GW AND FERGUSON,LR,STRUCTURE- ACTIVITY RELATIONSHIPS FOR THE MUTAGENIC ACTIVITY OF TRICYCLICINTERCALATING AGENTS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 232(2) :233-241,1990 > 0 > 1 > 0 > 1 > 309.36235 > CV1 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.8264 -2.1154 0.0000 O 0 0 1.6332 -2.2426 0.0000 N 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 3 1 0 8 9 2 0 M END > O=NN1CC(=O)NC1=O > 42579-28-2 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 1 > 0 > 1 > TRAIN > 129.07422 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 3.3415 1.0455 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 -0.2419 0.7054 0.0000 N 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 N 0 0 0.2217 -0.7054 0.0000 C 0 0 1.7333 -0.7256 0.0000 S 0 0 -3.6214 -1.1773 0.0000 C 0 0 -4.0345 -2.6141 0.0000 C 0 0 -5.4905 -2.9751 0.0000 C 0 0 -6.5310 -1.8947 0.0000 C 0 0 -6.1157 -0.4534 0.0000 C 0 0 -4.6598 -0.0924 0.0000 C 0 0 -7.9885 -2.2529 0.0000 N 0 0 -8.8197 -1.3874 0.0000 O 0 0 -8.3228 -3.4054 0.0000 O 0 0 -2.5978 1.9688 0.0000 N 0 0 -3.7928 1.8599 0.0000 O 0 0 -2.0950 3.0584 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 4 1 0 8 9 1 0 9 2 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 19 21 1 0 M END > Cc1cn2c(c(nc2s1)c3ccc(cc3)N(=O)O)N(=O)O > 95152-79-7 > CCRIS > 1 > . > HRELIA,P, PAOLINI,M, BIAGI,GL AND CANTELLI-FORTI,G, THE DIRECT-ACTINGMUTAGENICITY OF NITROIMIDAZO[2,1-B]THIAZOLES IN SALMONELLA TYPHIMURIUM,TERATOG., CARCINOG., MUTAGEN. 6(6):511-519, 1986 > 0 > 1 > 0 > 0 > 308.31307 > CV5 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > OC(=O)CCCCC(=O)O > 124-04-9 > VITIC > 0 > ADIPATEBI;ADIPATELI;ADIPATPOT;ADIPATE;PIPERAZAD > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 146.1412 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.2394 -0.5997 0.0000 S 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 2 0 M END > C=CCN=C=S > 57-06-7 > EPA1 > 1 > ALLYLISOT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 1 > 99.1542 > TRAIN $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 -2.3230 5.4315 0.0000 C 0 0 -1.2789 6.0229 0.0000 O 0 0 0.0151 5.2626 0.0000 C 0 0 0.0007 3.7627 0.0000 C 0 0 1.2919 3.0006 0.0000 C 0 0 2.5986 3.7376 0.0000 C 0 0 2.6131 5.2375 0.0000 C 0 0 3.9215 5.9727 0.0000 O 0 0 4.9541 5.3612 0.0000 C 0 0 1.3213 6.0000 0.0000 C 0 0 1.3327 7.5008 0.0000 O 0 0 0.2985 8.1094 0.0000 C 0 0 1.2953 1.4998 0.0000 C 0 0 2.6043 0.7226 0.0000 C 0 0 2.6043 -0.7090 0.0000 C 0 0 4.0359 -1.2135 0.0000 C 0 0 4.9222 0.0000 0.0000 O 0 0 4.0359 1.2135 0.0000 C 0 0 4.3961 2.3582 0.0000 O 0 0 1.2953 -1.4862 0.0000 C 0 0 1.2925 -2.6862 0.0000 O 0 0 0.0000 -0.7090 0.0000 C 0 0 -1.2953 -1.4862 0.0000 C 0 0 -2.6043 -0.7090 0.0000 C 0 0 -4.0359 -1.2135 0.0000 O 0 0 -4.9222 0.0000 0.0000 C 0 0 -4.0359 1.2135 0.0000 O 0 0 -2.6043 0.7226 0.0000 C 0 0 -1.2953 1.4998 0.0000 C 0 0 0.0000 0.7226 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 14 1 0 18 19 2 0 15 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 24 2 0 28 29 1 0 29 30 2 0 30 13 1 0 30 22 1 0 M END > COc1cc(cc(OC)c1OC)C2C3C(COC3=O)C(O)c4cc5OCOc5cc24 > 518-28-5 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y86 > 1 > 0 > 0 > 0 > TRAIN > 414.40527 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 O 0 0 8.8394 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 M END > COC(=O)CCC(=O)OC > 106-65-0 > VITIC > 0 > MESUCCINA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 146.14119 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8007 1.4864 0.0000 C 0 0 -9.0971 0.7319 0.0000 C 0 0 -9.0919 -0.7681 0.0000 C 0 0 -7.7903 -1.5136 0.0000 C 0 0 -6.4939 -0.7591 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 2 3 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > COc1ccc(cc1)C(=O)C=Cc2ccccc2 > 959-23-9 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 0 > 238.28116 > CV1 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -0.3653 -3.4291 0.0000 C 0 0 0.6840 -2.8471 0.0000 C 0 0 2.0706 -3.4942 0.0000 N 0 0 3.1059 -2.4034 0.0000 N 0 0 2.3849 -1.0353 0.0000 C 0 0 3.0874 0.3143 0.0000 C 0 0 2.4219 1.7563 0.0000 N 0 0 0.9429 2.0521 0.0000 C 0 0 0.5151 3.4906 0.0000 C 0 0 1.5174 4.6060 0.0000 C 0 0 1.0544 6.0327 0.0000 C 0 0 -0.4127 6.3451 0.0000 C 0 0 -1.4168 5.2308 0.0000 C 0 0 -0.9538 3.8040 0.0000 C 0 0 -1.7573 2.9127 0.0000 Cl 0 0 0.0000 1.1277 0.0000 C 0 0 -1.3126 1.8857 0.0000 C 0 0 -2.6437 1.1277 0.0000 C 0 0 -3.6812 1.7308 0.0000 Cl 0 0 -2.6437 -0.3882 0.0000 C 0 0 -1.3126 -1.1462 0.0000 C 0 0 0.0000 -0.3882 0.0000 C 0 0 0.8689 -1.3311 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 8 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 18 20 2 0 20 21 1 0 21 22 2 0 22 16 1 0 22 23 1 0 23 2 1 0 23 5 1 0 M END > Cc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12 > 28911-01-5 > EPA1 > 0 > TRIAZOLAM > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 343.20998 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 C 0 0 2.8608 1.3502 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.2394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 7 8 1 0 M END > CN=NC(C)(C)OO > 149127-56-0 > CCRIS > 1 > . > MOCHIZUKI,M, MICHIHIRO,K, SHIOMI,K, ITOH,K, TANGE,Y AND HIZATATE,S,AUTOOXIDATION OF ALKYLHYDRAZONES AND MUTAGENICITY OF THE RESULTINGHYDROPEROXIDES, BIOL. PHARM. BULL. 16(1):96-98, 1993 > 0 > 1 > 0 > 0 > 118.1344 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 6.4969 0.4591 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 7.5395 -1.3388 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 M END > CC(=O)CC(=O)Nc1ccccc1C > 93-68-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 191.22642 > CV1 $$$$ SciTegic02060916132D 33 36 0 0 0 0 999 V2000 -2.8708 6.7382 0.0000 C 0 0 -1.8597 7.3846 0.0000 C 0 0 -0.5270 6.6945 0.0000 O 0 0 0.7375 7.5029 0.0000 C 0 0 0.6829 8.7016 0.0000 O 0 0 2.0703 6.8128 0.0000 C 0 0 3.3353 7.6189 0.0000 C 0 0 3.2828 8.8178 0.0000 C 0 0 4.6659 6.9265 0.0000 N 0 0 4.7316 5.4279 0.0000 C 0 0 5.7961 4.8740 0.0000 C 0 0 3.4666 4.6217 0.0000 C 0 0 3.5292 3.1222 0.0000 C 0 0 4.5928 2.5664 0.0000 O 0 0 2.2625 2.3174 0.0000 O 0 0 2.3251 0.8179 0.0000 C 0 0 1.0601 0.0139 0.0000 C 0 0 0.9903 -1.4367 0.0000 C 0 0 -0.4742 -1.8412 0.0000 O 0 0 -1.2832 -0.5719 0.0000 C 0 0 -2.5107 -1.4646 0.0000 C 0 0 -3.7242 -0.5719 0.0000 C 0 0 -3.2500 0.8648 0.0000 C 0 0 -1.7435 0.8508 0.0000 C 0 0 -0.3208 0.5719 0.0000 O 0 0 2.1360 5.3142 0.0000 C 0 0 0.8703 4.5077 0.0000 C 0 0 0.9335 3.0090 0.0000 C 0 0 -0.3327 2.2049 0.0000 C 0 0 -1.6623 2.8994 0.0000 C 0 0 -1.7255 4.3981 0.0000 C 0 0 -2.7891 4.9537 0.0000 Cl 0 0 -0.4593 5.2022 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 7 9 1 0 9 10 2 3 10 11 1 0 10 12 1 0 12 13 2 3 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 20 1 0 20 25 1 0 25 17 1 0 12 26 1 0 26 6 1 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 1 0 31 33 2 0 33 27 1 0 M END > CCOC(=O)C1=C(C)N=C(C)C(=C(O)OCC2COC3(CCCC3)O2)C1c4cccc(Cl)c4 > 155506-70-0 > CCRIS > 0 > . > MUCKOVA,M AND LAZOVA,J, EVALUATION OF VULM 993 MUTAGENICITY IN VITRO,FARM. OBZ. 66(6-7):177-181, 1997 > 0 > 0 > 0 > 0 > 475.96179 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 2.5159 3.8000 0.0000 C 0 0 2.5200 2.6000 0.0000 C 0 0 1.2600 1.8600 0.0000 C 0 0 1.2600 0.4000 0.0000 C 0 0 0.0000 -0.3300 0.0000 N 0 0 -1.2800 0.4000 0.0000 C 0 0 -2.5200 -0.3300 0.0000 C 0 0 -3.7800 0.4000 0.0000 C 0 0 -3.7800 1.8600 0.0000 C 0 0 -4.8215 2.4561 0.0000 C 0 0 -2.5200 2.6000 0.0000 C 0 0 -1.2800 1.8600 0.0000 C 0 0 2.5200 -0.3300 0.0000 N 0 0 2.5159 -1.5300 0.0000 C 0 0 3.8000 0.4000 0.0000 C 0 0 5.0500 -0.3600 0.0000 C 0 0 6.3600 0.4000 0.0000 C 0 0 6.3600 1.8600 0.0000 C 0 0 7.3911 2.4739 0.0000 C 0 0 5.0500 2.5700 0.0000 C 0 0 3.8000 1.8600 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 3 1 0 12 6 1 0 4 13 1 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 21 2 1 0 21 15 1 0 M END > CC1C2C(=Nc3ccc(C)cc23)N(C)c4ccc(C)cc14 > 158470-95-2 > CCRIS > 1 > . > RAHDEN-STARON,I, PECZYNSKA-CZOCH,W AND KACZMAREK,L, MUTAGENICITY OFCARBOLINE METHYL DERIVATIVES IN SALMONELLA, ACTA MICROBIOL. POL. 43(2):247-250,1994 > 0 > 0 > 0 > 0 > 276.3755 > CV2 $$$$ SciTegic02060916132D 22 22 0 0 0 0 999 V2000 11.4095 -17.1295 0.0000 C 0 0 10.3716 -16.5273 0.0000 C 0 0 10.3737 -15.0265 0.0000 C 0 0 9.0755 -14.2734 0.0000 C 0 0 9.0776 -12.7726 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CCC=CC=CC=CC=CC=COCC(O)c1ccccc1 > 139953-98-3 > CCRIS > 1 > . > VERTEGAAL,LBJ, VOOGD,CE, MOHN,GR AND VAN DER GEN,A, FURTHER STUDIES ONTHE MUTAGENIC ACTIVITY OF FECAPENTAENE-12 ANALOGS AND CONCLUSIONS ABOUT THEIRMOLECULAR MODE OF ACTION, MUTAT. RES. 281(2):93-98, 1 992 > 0 > 0 > 0 > 1 > 296.40336 > CV2 $$$$ SciTegic02060916132D 28 27 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 6.5000 1.9500 0.0000 O 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 11.6999 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 17.9393 0.1503 0.0000 C 0 0 9.0999 2.2507 0.0000 O 0 0 10.3992 3.0020 0.0000 C 0 0 10.3992 4.2020 0.0000 O 0 0 11.4386 2.4023 0.0000 C 0 0 9.1028 -0.7800 0.0000 C 0 0 8.0645 -1.3816 0.0000 O 0 0 10.4035 -1.5287 0.0000 O 0 0 10.4063 -3.0295 0.0000 C 0 0 11.7071 -3.7783 0.0000 C 0 0 11.7099 -5.2791 0.0000 C 0 0 12.7499 -5.8778 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 9 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 9 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 M END > CCCCOC(=O)CC(CC(=O)OCCCC)(OC(=O)C)C(=O)OCCCC > 77-90-7 > EPA1 > 0 > TRIBUACCI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 402.47915 > CV2 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 -2.6024 -2.6978 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 0.0000 3.0008 0.0000 C 0 0 1.2978 3.7529 0.0000 C 0 0 1.2954 5.2529 0.0000 C 0 0 -0.0048 6.0009 0.0000 C 0 0 -1.3026 5.2488 0.0000 C 0 0 -1.3002 3.7488 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 8 12 2 0 12 4 1 0 12 13 1 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 M END > CC(C)c1cc(cc(C(C)C)c1N)c2ccccc2 > 389104-62-5 > CCRIS > 0 > . > GLENDE,C SCHMITT,H ERDINGER,L ENGELHARDT,G AND BOCHE,G, TRANSFORMATIONOF MUTAGENIC AROMATIC AMINES INTO NON-MUTAGENIC SPECIES BY ALKYL SUBSTITUENTS.PART I. ALKYLATION ORTHO TO THE AMINO FUNCTION. MUTA T. RES. 498(1-2):19-37,2001 > 0 > 0 > 0 > 1 > 253.38192 > CV2 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.7669 -0.6062 0.0000 O 0 0 2.4133 -1.7530 0.0000 S 0 0 3.2031 -2.6565 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.4513 -2.0201 0.0000 C 0 0 -2.1396 -3.4874 0.0000 C 0 0 -0.5701 -4.1788 0.0000 C 0 0 0.0400 -5.5491 0.0000 C 0 0 -0.8417 -6.7626 0.0000 C 0 0 -0.2315 -8.1329 0.0000 C 0 0 1.2602 -8.2897 0.0000 C 0 0 2.1419 -7.0762 0.0000 C 0 0 1.5318 -5.7059 0.0000 C 0 0 2.4135 -4.4923 0.0000 C 0 0 1.8032 -3.1233 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 11 1 0 20 21 2 0 21 4 1 0 21 8 1 0 M END > O=S1(=O)c2cccc3ccc4c5ccccc5cc1c4c23 > 142022-84-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 290.33579 > CV3 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 O 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 O 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0990 0.7364 0.0000 C 0 0 -10.4007 1.4818 0.0000 C 0 0 -11.6971 0.7273 0.0000 C 0 0 -11.6919 -0.7727 0.0000 C 0 0 -10.3903 -1.5182 0.0000 C 0 0 -9.0939 -0.7637 0.0000 C 0 0 -5.2060 2.9940 0.0000 C 0 0 -4.1689 3.5976 0.0000 O 0 0 -6.5082 3.7403 0.0000 C 0 0 -6.5161 5.2403 0.0000 C 0 0 -7.8190 5.9835 0.0000 C 0 0 -9.1141 5.2268 0.0000 C 0 0 -9.1063 3.7268 0.0000 C 0 0 -7.8034 2.9836 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 12 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 23 1 0 M END > O=Cc1ccc(cc1)C(=O)ON(OCc2ccccc2)C(=O)c3ccccc3 > 220168-47-8 > CCRIS > 1 > . > BONIN,AM BANKS,TM CAMPBELL,JJ GLOVER,SA HAMMOND,GP PRAKASH,AS ANDROWBOTTOM,CA, MUTAGENICITY OF ELECTROPHILIC N-ACYLOXY-N-ALKOXYAMIDES, MUTAT.RES. 494(1-2):115-134, 2001 > 0 > 0 > 0 > 1 > 375.37408 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 5.2067 0.1931 0.0000 C 0 0 4.2000 -0.4600 0.0000 C 0 0 4.2004 -1.6600 0.0000 C 0 0 3.0600 -1.2000 0.0000 C 0 0 1.9100 -0.4600 0.0000 C 0 0 0.7800 -1.2000 0.0000 C 0 0 0.7883 -2.7010 0.0000 C 0 0 1.8305 -3.2959 0.0000 O 0 0 -0.3600 -0.4600 0.0000 C 0 0 -1.3200 0.2600 0.0000 C 0 0 -0.3600 1.0000 0.0000 C 0 0 0.3336 0.0207 0.0000 C 0 0 0.7800 1.7400 0.0000 C 0 0 0.7824 2.9400 0.0000 O 0 0 1.9100 1.0000 0.0000 C 0 0 2.2530 2.1499 0.0000 O 0 0 4.2000 1.0000 0.0000 C 0 0 -0.8641 -1.8590 0.0000 C 0 0 -0.0884 -2.7747 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 0 6 9 1 0 9 10 1 0 10 11 1 0 11 9 1 0 11 12 1 0 11 13 1 0 13 14 1 0 13 15 1 0 15 5 1 0 15 16 1 0 15 17 1 0 17 2 1 0 9 18 1 0 18 19 2 0 M END > CC1(C)CC2=C(C=O)C3(CC3(C)C(O)C2(O)C1)C=O > 108893-58-9 > CCRIS > 1 > . > ANKE,H, STERNER,O AND STEGLICH,W, STRUCTURE-ACTIVITY RELATIONSHIPS FORUNSATURATED DIALDEHYDES. 3. MUTAGENIC, ANTIMICROBIAL, CYTOTOXIC, AND PHYTOTOXICACTIVITIES OF MERULIDIAL DERIVATIVES, J. ANTIBIOT. 42(5):738-744,1989 > 0 > 0 > 0 > 1 > 264.31689 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > ON(=O)c1cccc(Br)c1 > 585-79-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 204.02133 > CV3 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 -8.6375 -0.7234 0.0000 C 0 0 -7.6024 -1.3305 0.0000 C 0 0 -6.2982 -0.5894 0.0000 C 0 0 -5.0040 -1.3483 0.0000 C 0 0 -5.0147 -2.8483 0.0000 C 0 0 -6.3188 -3.5894 0.0000 C 0 0 -6.3271 -4.7893 0.0000 C 0 0 -7.6127 -2.8305 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 0.0000 -2.8198 0.0000 C 0 0 0.7446 -4.0306 0.0000 C 0 0 -0.7554 -4.0240 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 3.7372 0.8244 0.0000 N 0 0 4.7737 1.4291 0.0000 O 0 0 2.4732 1.5389 0.0000 C 0 0 2.4694 2.7388 0.0000 O 0 0 1.2274 0.8244 0.0000 N 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -4.7428 1.4191 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 4 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 12 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 22 24 1 0 24 16 1 0 24 25 1 0 25 11 2 0 25 26 1 0 26 27 2 0 27 9 1 0 27 28 1 0 M END > Cc1cc(cc(C)n1)c2cc3N(C4CC4)C5=CC(=O)N(O)C(=O)N5c3cc2F > 155144-64-2 > CCRIS > 1 > RO-473359 > ALBERTINI,S, CHETELAT,AA, MILLER,B, MUSTER,W, PUJADAS,E, STROBEL,R ANDGOCKE,E,GENOTOXICITY OF 17 GYRASE- AND FOUR MAMMALIAN TOPOISOMERASE II-POISONSIN PROKARYOTIC > 0 > 1 > 0 > 0 > 380.37238 > CV1 $$$$ SciTegic02060916132D 44 49 0 0 0 0 999 V2000 -7.2590 3.5870 0.0000 C 0 0 -6.2184 2.9893 0.0000 N 0 0 -4.9210 3.7422 0.0000 C 0 0 -3.6203 2.9951 0.0000 C 0 0 -3.6168 1.4950 0.0000 N 0 0 -4.9143 0.7422 0.0000 C 0 0 -6.2150 1.4893 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0382 0.0000 C 0 0 4.8208 1.3475 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 7.0552 2.6770 0.0000 C 0 0 8.5559 2.6972 0.0000 C 0 0 9.2896 4.0065 0.0000 C 0 0 10.7903 4.0267 0.0000 C 0 0 11.5160 5.3351 0.0000 C 0 0 13.0354 5.3673 0.0000 C 0 0 13.7953 4.0694 0.0000 C 0 0 15.2599 3.7775 0.0000 N 0 0 15.4319 2.2847 0.0000 C 0 0 14.0915 1.6735 0.0000 N 0 0 13.0695 2.7624 0.0000 C 0 0 11.5661 2.7214 0.0000 C 0 0 16.7387 1.5467 0.0000 C 0 0 16.8652 0.0571 0.0000 C 0 0 18.2234 -0.5795 0.0000 C 0 0 19.4538 0.2784 0.0000 C 0 0 19.3260 1.7730 0.0000 C 0 0 17.9678 2.4096 0.0000 C 0 0 20.8141 -0.3557 0.0000 N 0 0 22.0439 0.5045 0.0000 C 0 0 23.4042 -0.1297 0.0000 C 0 0 24.3876 0.5581 0.0000 Cl 0 0 20.9476 -1.8506 0.0000 C 0 0 22.3086 -2.4832 0.0000 C 0 0 22.4154 -3.6785 0.0000 Cl 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 23 1 0 27 28 2 0 28 20 1 0 25 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 33 1 0 33 34 2 0 34 29 1 0 32 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 35 39 1 0 39 40 1 0 40 41 1 0 13 42 2 0 42 43 1 0 43 11 1 0 43 44 2 0 44 8 1 0 M END > CN1CCN(CC1)c2ccc3[nH]c(CCCCCCc4ccc5[nH]c(nc5c4)c6ccc(cc6)N(CCCl)CCCl)nc3c2 > 166546-23-2 > CCRIS > 0 > . > FERGUSON,LR AND DENNY,WA, MICROBIAL MUTAGENIC EFFECTS OF THE DNA MINORGROOVE BINDER PIBENZIMOL (HOECHST 33258) AND A SERIES OF MUSTARD ANALOGS, MUTAT.RES. 329(1):19-27, 1995 > 0 > 1 > 0 > 1 > 632.66882 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.3778 2.4403 0.0000 C 0 0 -2.0045 1.2999 0.0000 N 0 0 -2.8792 0.0850 0.0000 C 0 0 -4.0792 0.0850 0.0000 N 0 0 -2.0045 -1.1298 0.0000 N 0 0 -0.5831 -0.6682 0.0000 C 0 0 0.7168 -1.4214 0.0000 N 0 0 1.9924 -0.6682 0.0000 C 0 0 3.3044 -1.4214 0.0000 C 0 0 4.6043 -0.6682 0.0000 C 0 0 4.6043 0.8382 0.0000 C 0 0 3.3044 1.5915 0.0000 N 0 0 1.9924 0.8382 0.0000 C 0 0 0.7168 1.5915 0.0000 C 0 0 -0.5831 0.8382 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 15 2 1 0 15 6 1 0 M END > Cn1c(N)nc2nc3cccnc3cc12 > 157730-37-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 199.21195 > CV1 $$$$ SciTegic02060916132D 34 39 0 0 0 0 999 V2000 2.7416 -5.2251 0.0000 C 0 0 1.6860 -4.6545 0.0000 O 0 0 1.6429 -3.1543 0.0000 C 0 0 2.4944 -2.6299 0.0000 O 0 0 0.3227 -2.4406 0.0000 C 0 0 0.2800 -0.9400 0.0000 C 0 0 -1.0400 -0.2100 0.0000 C 0 0 -1.3399 -1.3719 0.0000 C 0 0 -1.0400 1.2500 0.0000 C 0 0 -2.3500 2.0000 0.0000 O 0 0 -3.6500 1.2700 0.0000 C 0 0 -4.9600 2.0000 0.0000 C 0 0 -6.2600 1.2700 0.0000 C 0 0 -6.2600 -0.2100 0.0000 C 0 0 -3.6500 -0.2100 0.0000 C 0 0 -7.1085 -1.0585 0.0000 C 0 0 -7.5552 2.0281 0.0000 C 0 0 -8.9136 1.4233 0.0000 C 0 0 -9.9040 2.5499 0.0000 O 0 0 -9.1385 3.8399 0.0000 C 0 0 -7.6751 3.5106 0.0000 C 0 0 0.2300 1.9700 0.0000 C 0 0 0.5600 3.4600 0.0000 O 0 0 2.4200 3.4600 0.0000 C 0 0 3.1563 4.4076 0.0000 O 0 0 2.8000 1.9700 0.0000 C 0 0 3.7523 2.7001 0.0000 C 0 0 4.0800 1.2500 0.0000 C 0 0 4.0800 -0.2100 0.0000 C 0 0 2.8000 -0.9400 0.0000 C 0 0 2.8000 -1.9400 0.0000 O 0 0 1.5200 -0.2100 0.0000 C 0 0 1.5283 -1.4100 0.0000 C 0 0 1.5200 1.2500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 3 15 7 1 0 15 11 1 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 2 0 21 17 1 0 9 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 2 3 29 30 1 0 30 31 2 0 30 32 1 0 32 6 1 0 32 33 1 0 32 34 1 0 34 22 1 0 34 26 1 0 M END > COC(=O)CC1C2(C)C(OC3CC(C(=C23)C)c4cocc4)C5OC(=O)C6(C)C=CC(=O)C1(C)C56 > 25990-37-8 > CCRIS > 0 > . > UWAIFO,AO, THE MUTAGENICITIES OF SEVEN COUMARIN DERIVATIVES AND AFURAN DERIVATIVE (NIMBOLIDE) ISOLATED FROM THREE MEDICINAL PLANTS, J. TOXICOL.ENVIRON. HEALTH 13(4-6):521-530, 1984 > 0 > 0 > 0 > 0 > 466.52289 > CV4 $$$$ SciTegic02060916132D 28 30 0 0 0 0 999 V2000 5.6761 -5.8681 0.0000 C 0 0 4.6369 -6.4681 0.0000 C 0 0 4.6673 -7.6677 0.0000 C 0 0 3.1369 -6.4628 0.0000 C 0 0 1.8310 -7.1813 0.0000 C 0 0 0.5467 -6.4048 0.0000 C 0 0 -0.5048 -6.9831 0.0000 Cl 0 0 0.5713 -5.2051 0.0000 Cl 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.8983 -0.7549 0.0000 C 0 0 4.9386 -0.1567 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.8915 -3.7585 0.0000 C 0 0 -3.8863 -5.2585 0.0000 C 0 0 -2.5847 -6.0040 0.0000 C 0 0 -1.2883 -5.2495 0.0000 C 0 0 -1.2935 -3.7495 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 4 9 1 0 9 2 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 3 0 13 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 22 1 0 20 28 2 0 28 16 1 0 M END > CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 > 52315-07-8 > CCRIS > 0 > CYPERMETH > SIMMON,VF, RICCIO,ES, ROBINSON,DE AND MITCHELL,AD, IN VITROMICROBIOLOGICAL MUTAGENICITY AND UNSCHEDULED DNA SYNTHESIS STUDIES OF FIFTEENPESTICIDES, EPA/600/1-85/006, NTIS PB85-193761, 1985 > 0 > 0 > 0 > 0 > 416.29716 > CV4 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -5.3950 -4.4193 0.0000 O 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > OC1CC=Cc2c1cc3ccc4cccc5ccc2c3c45 > 94339-55-6 > CCRIS > 1 > . > CHIU,PL AND YANG,SK, METABOLISM OF 7,8-DIHYDROBENZO[A]PYRENE BY RATLIVER MICROSOMAL ENZYMES AND MUTAGENICITY OF METABOLITES, CANCER RES. 46(10):5084-5094, 1986 > 0 > 1 > 0 > 1 > 270.32455 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 1 0 9 11 1 0 11 12 2 0 M END > COc1ccc(cc1)C(O)C=C > 51410-44-7 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 1 > 0 > 164.20108 > TRAIN $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 O 0 0 3.8912 -5.2578 0.0000 C 0 0 4.9292 -5.8600 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 M END > CN(Cc1ccccc1)C(=O)CBr > 73391-96-5 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 1 > 242.11238 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 5 1 0 10 11 2 0 11 2 1 0 M END > Oc1ccc2ncccc2c1 > 580-16-5 > EPA1 > 0 > DR0003887 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 145.15797 > CV3 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 S 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 1.3497 0.0000 S 0 0 1 2 2 0 2 3 2 0 M END > S=C=S > 75-15-0 > VITIC > 0 > CS2 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 76.1407 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 Si 0 0 3.9000 1.9500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 2.5761 1.5169 0.0000 O 0 0 2.5773 3.0177 0.0000 C 0 0 1.5389 3.6192 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 7 8 1 0 4 9 1 0 9 10 1 0 10 11 1 0 M END > CCO[Si](C)(OCC)OCC > 2031-67-6 > CCRIS > 0 > . > ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988 > 0 > -1 > 0 > 0 > 178.30152 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > ON(C=O)c1ccc(cc1)c2ccccc2 > 78281-06-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 213.23193 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0514 3.6782 0.0000 O 0 0 1.0055 3.0900 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.4279 1.7243 0.0000 O 0 0 -0.2419 0.7054 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 3 1 0 11 6 1 0 M END > OCC1=CCN2CCC(O)C12 > 480-85-3 > CCRIS > 0 > RETRONECI > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 1 > 0 > 0 > 155.19431 > CV5 $$$$ SciTegic02060916132D 25 27 0 0 0 0 999 V2000 6.9082 2.4146 0.0000 C 0 0 6.3215 1.3677 0.0000 C 0 0 4.8208 1.3475 0.0000 O 0 0 4.0872 0.0382 0.0000 C 0 0 4.7008 -0.9930 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 N 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5962 -4.6599 0.0000 C 0 0 6.0655 -6.0846 0.0000 C 0 0 5.0663 -7.2034 0.0000 C 0 0 3.5978 -6.8975 0.0000 C 0 0 3.1285 -5.4728 0.0000 C 0 0 5.5329 -8.6298 0.0000 N 0 0 4.7323 -9.5237 0.0000 O 0 0 6.7073 -8.8766 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 2 0 14 15 1 0 15 16 2 3 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 20 23 1 0 23 24 2 0 23 25 1 0 M END > CCOC(=O)c1[nH]c2ccccc2c1N=Cc3ccc(cc3)N(=O)O > 143603-72-9 > CCRIS > 1 > . > LOPEZ DE CERAIN,A, GARCIA,E, BEORLEGUI,JJ, GULLON,A, ARRARAS,JA ANDMONGE,A, MUTAGENIC EVALUATION OF 3-(4'-BENZYLIDENEAMINO)INDOLE-2-ETHYLCARBOXYLATE IN HIS- SALMONELLA TYPHIMURIUM STRAINS, REV. TOXICO L. 10(3):151-154,1993 > 0 > 1 > 0 > 0 > 339.34528 > CV2 $$$$ SciTegic02060916132D 28 29 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 4.9395 -1.3433 0.0000 O 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 C 0 0 -3.8916 3.7585 0.0000 C 0 0 -3.8864 5.2585 0.0000 C 0 0 -2.5847 6.0040 0.0000 C 0 0 -1.2883 5.2495 0.0000 C 0 0 -1.2935 3.7495 0.0000 C 0 0 -2.5765 7.5048 0.0000 C 0 0 -1.5343 8.0997 0.0000 O 0 0 -3.6126 8.1102 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 O 0 0 -1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.3039 -3.7494 0.0000 C 0 0 1.3064 -4.9494 0.0000 O 0 0 2.3421 -3.1476 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 8 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 19 24 1 0 24 5 1 0 24 25 1 0 25 26 1 0 26 27 2 0 26 28 1 0 M END > CC(=O)OC1COC(Nc2ccc(cc2)C(=O)O)C(OC(=O)C)C1OC(=O)C > 111955-24-9 > CCRIS > 0 > . > MERSCH-SUNDERMANN,V AND KRAEMER,H, THE INFLUENCE OF CULTURE CONDITIONSON THE SUSCEPTIBILITY OF SALMONELLA TYPHIMURIUM IN THE SALMONELLA MUTAGENICITYTEST, ZENTRALBL. HYG. UMWELTMED. 193(5):471-480, 199 3 > 0 > 0 > 0 > 0 > 395.36063 > CV5 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.5568 -2.0994 0.0000 C 0 0 2.5969 -1.5008 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 3 6 1 0 6 7 2 0 6 8 1 0 M END > CCN(N=O)C(=O)N > 759-73-9 > VITIC > 1 > ETHYLNITR > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 117.10657 $$$$ SciTegic02060916132D 27 31 0 0 0 0 999 V2000 -6.0387 -1.8404 0.0000 O 0 0 -4.9972 -2.4363 0.0000 N 0 0 -4.9929 -3.6363 0.0000 O 0 0 -3.7000 -1.6800 0.0000 C 0 0 -2.4600 -2.3800 0.0000 C 0 0 -1.2300 -1.6800 0.0000 C 0 0 0.0000 -2.3800 0.0000 N 0 0 1.2300 -1.6800 0.0000 C 0 0 2.4600 -2.3800 0.0000 C 0 0 3.7000 -1.6800 0.0000 C 0 0 3.7000 -0.2700 0.0000 C 0 0 5.0100 0.4400 0.0000 C 0 0 5.0100 1.9500 0.0000 C 0 0 3.7200 2.7000 0.0000 C 0 0 2.4200 1.9500 0.0000 C 0 0 2.4600 0.4200 0.0000 C 0 0 1.2300 -0.2700 0.0000 C 0 0 -1.2300 -0.2700 0.0000 C 0 0 -2.4600 0.4200 0.0000 C 0 0 -2.4200 1.9300 0.0000 C 0 0 -3.7200 2.7000 0.0000 C 0 0 -5.0100 1.9700 0.0000 C 0 0 -5.0400 0.4600 0.0000 C 0 0 -3.7000 -0.2700 0.0000 C 0 0 4.9972 -2.4363 0.0000 N 0 0 4.9929 -3.6363 0.0000 O 0 0 6.0387 -1.8404 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 17 18 1 0 18 6 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 4 1 0 24 19 1 0 10 25 1 0 25 26 2 0 25 27 1 0 M END > ON(=O)c1cc2[nH]c3cc(c4ccccc4c3c2c5ccccc15)N(=O)O > 188970-77-6 > CCRIS > 1 > . > XUE,W, LADOW,K AND WARSHAWSKY,D, SYNTHESIS, CHARACTERIZATION, ANDMUTAGENICITY OF NITRATED 7H-DIBENZO[C,G]CARBAZOLE AND ITS PHENOLIC DERIVATIVES,CHEM. RES. TOXICOL. 10(4):432-438, 1997 > 0 > 1 > 0 > 0 > 361.3508 > CV2 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 -3.7393 -3.0483 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 1 0 18 19 2 0 19 2 1 0 19 6 1 0 M END > Cc1cccc2nc3c(ccc4ccccc34)cc12 > 13911-90-5 > CCRIS > 1 > . > TANAKA,M, CSURI,K, MOLNAR,J AND MOTOHASHI,N, DIVERSE MUTAGENICITY OFMETHYLBENZ[C]ACRIDINES IN THE DIRECT AMES' SALMONELLA MUTAGENICITY ASSAY,ANTICANCER RES. 16(5A):2837-2842, 1996 > 0 > 1 > 0 > 0 > 243.30252 > CV2 $$$$ SciTegic02060916132D 24 30 0 0 0 0 999 V2000 2.5926 0.0000 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -5.1907 4.5000 0.0000 O 0 0 -3.8972 5.2500 0.0000 C 0 0 -2.5981 6.0000 0.0000 C 0 0 -2.5981 7.5000 0.0000 C 0 0 -1.2991 8.2500 0.0000 C 0 0 -0.0001 7.5000 0.0000 C 0 0 0.0000 6.0000 0.0000 C 0 0 -1.2991 5.2500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 1 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 16 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 6 1 0 24 19 1 0 M END > O1C2C1c3cc4c(cc3c5ccccc25)C6OC6c7ccccc47 > 55400-87-8 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 310.34535 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 Br 0 0 3.6391 -0.6002 0.0000 Br 0 0 2.6000 -1.2000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 4 6 1 0 4 7 1 0 M END > ON(=O)C(Br)(Br)Br > 464-10-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 299.74408 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 4.0975 -5.5911 0.0000 O 0 0 4.9397 -4.7364 0.0000 C 0 0 4.5423 -3.2918 0.0000 C 0 0 3.1372 -2.7666 0.0000 O 0 0 3.2202 -1.2864 0.0000 C 0 0 4.6480 -0.8671 0.0000 C 0 0 5.4760 -2.1179 0.0000 C 0 0 6.6749 -2.1702 0.0000 O 0 0 2.1205 -0.2651 0.0000 N 0 0 2.2973 1.1928 0.0000 C 0 0 0.9498 1.8334 0.0000 N 0 0 0.0000 0.7068 0.0000 C 0 0 0.6627 -0.5522 0.0000 C 0 0 0.0000 -1.8555 0.0000 N 0 0 -1.6125 -1.8776 0.0000 C 0 0 -2.3414 -0.5743 0.0000 N 0 0 -3.8214 -0.2430 0.0000 C 0 0 -3.9539 1.2370 0.0000 C 0 0 -2.5402 1.8334 0.0000 N 0 0 -1.5683 0.7068 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 3 1 0 7 8 1 0 5 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 12 1 0 20 16 1 0 M END > OCC1OC(CC1O)n2cnc3c2ncn4ccnc34 > 68498-25-9 > CCRIS > 0 > . > NEGISHI,K, OOHARA,K, URUSHIDANI,H, OHARA,Y AND HAYATSU,H, EVALUATIONOF THE MUTAGENICITY OF 1,N6-ETHENOADENINE- AND 3,N4-ETHENOCYTOSINE-NUCLEOSIDESIN SALMONELLA TYPHIMURIUM, IN: SINGER,B AND BARTSCH,H (EDS.), IARC SCIENTIFICPUBLICATIONS NO. 70, THE ROLE OF CYCLIC NUCLEIC ACID ADDUCTS IN CARCINOGENESISAND MUTAGENESIS, INTERNATIONAL AGENCY FOR RESEARCH ON CANCER, LYON, FRANCE,1986, PP. 293-297 > 0 > 0 > 0 > 0 > 275.26331 > CV1 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 O 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.8999 0.7500 0.0000 C 0 0 16.8999 1.9500 0.0000 O 0 0 18.1999 0.0000 0.0000 C 0 0 19.2393 0.5997 0.0000 C 0 0 18.1999 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 18 20 1 0 M END > CC(=C)C(=O)OCCOCCOCCOC(=O)C(=C)C > 109-16-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 286.32088 > CV4 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 -3.3385 0.7771 0.0000 N 0 0 -3.3407 -0.4229 0.0000 C 0 0 -4.3812 -1.0207 0.0000 O 0 0 -2.0420 -1.1753 0.0000 O 0 0 -0.7500 -0.4330 0.0000 C 0 0 0.7500 -0.4330 0.0000 C 0 0 0.0000 0.8660 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 M END > NC(=O)OC1CO1 > 82617-23-0 > CCRIS > 1 > . > PARK,KK, SURH,YJ, STEWART,BC AND MILLER,JA,SYNTHESIS AND PROPERTIES OFVINYL CARBAMATE EPOXIDE, A POSSIBLE ULTIMATE ELECTROPHILIC AND CARCINOGENICMETABOLITE OF VINYL CARBAMATE AND ETHYL CARBAMATE, BIOC HEM. BIOPHYS. RES.COMMUN. 169(3):1094-1098, 1990 > 0 > 1 > 0 > 1 > 103.07669 > CV1 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -2.3021 8.1016 0.0000 Cl 0 0 -1.2652 7.4976 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 11 1 0 20 15 1 0 6 21 2 0 21 2 1 0 M END > Clc1cccc(NS(=O)(=O)c2cccc3cccnc23)c1 > 158729-23-8 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 318.77804 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.6375 0.8602 0.0000 N 0 0 -2.8853 2.0344 0.0000 O 0 0 -3.5307 0.0588 0.0000 O 0 0 -0.7500 -1.0323 0.0000 N 0 0 -1.4553 -2.0031 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 2 1 0 9 10 1 0 M END > Cc1ncc(N(=O)O)n1C > 551-92-8 > CCRIS > 1 > DIMETRIDA;DIMETRIME > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 0 > 0 > 0 > 143.14386 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 4.9395 -1.3433 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 2 0 13 4 1 0 13 14 1 0 M END > CCOc1ccc(NC(=O)C)cc1N > 17026-81-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 194.23036 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > CN(C)Cc1ccccc1 > 103-83-3 > EPA1 > 0 > DR0029640 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.20622 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.8942 -1.4964 0.0000 C 0 0 4.9326 -0.8949 0.0000 O 0 0 3.8963 -2.6964 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 O 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1.2964 2.6973 0.0000 C 0 0 1.2964 -2.6973 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 11 13 1 0 13 14 2 3 14 5 1 0 14 15 1 0 15 2 1 0 15 16 1 0 13 17 1 0 6 18 1 0 M END > CC1OC=C2C(=C(C(=O)O)C(=O)C(=C2C1C)C)O > 518-75-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 250.24726 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 14.7117 -7.3820 0.0000 C 0 0 13.5185 -7.5092 0.0000 C 0 0 12.6338 -6.2968 0.0000 C 0 0 11.1414 -6.4558 0.0000 C 0 0 10.2567 -5.2435 0.0000 C 0 0 8.7644 -5.4025 0.0000 C 0 0 7.8797 -4.1902 0.0000 C 0 0 6.3873 -4.3492 0.0000 C 0 0 5.5026 -3.1368 0.0000 C 0 0 4.0102 -3.2959 0.0000 C 0 0 3.1255 -2.0835 0.0000 C 0 0 1.6332 -2.2426 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 13 1 0 18 19 2 0 M END > CCCCCCCCCCC=CC1CC(=O)OC1=O > NOCAS_M441 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 266.37584 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 2 1 0 M END > O=C1NCNC(=O)N1 > 27032-78-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 115.0907 > CV2 $$$$ SciTegic02060916132D 19 23 0 0 0 0 999 V2000 -3.9577 -1.6696 0.0000 Cl 0 0 -2.9300 -1.0500 0.0000 C 0 0 -2.4600 -0.2600 0.0000 C 0 0 -3.6599 -0.2729 0.0000 Cl 0 0 -0.7200 0.3500 0.0000 C 0 0 -0.0832 1.3671 0.0000 Cl 0 0 0.7200 -0.4500 0.0000 C 0 0 2.5000 0.2700 0.0000 C 0 0 2.2100 1.7700 0.0000 C 0 0 2.1100 -0.4300 0.0000 C 0 0 3.6300 -1.1500 0.0000 C 0 0 4.9100 -2.3500 0.0000 O 0 0 4.0300 -0.5100 0.0000 C 0 0 0.3000 -1.0800 0.0000 C 0 0 -1.1200 -0.2600 0.0000 C 0 0 -1.7364 -1.2896 0.0000 Cl 0 0 -0.9900 1.8000 0.0000 C 0 0 0.1305 2.2294 0.0000 Cl 0 0 -1.8686 2.6173 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 11 1 0 10 14 1 0 14 7 1 0 14 15 1 0 15 2 1 0 15 16 1 0 15 17 1 0 17 5 1 0 17 18 1 0 17 19 1 0 M END > ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl > 60-57-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 380.90932 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -4.9506 0.8952 0.0000 C 0 0 -3.9122 1.4966 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 N 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 3.6321 1.3486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -1.2928 2.6973 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 6 1 0 13 14 2 0 14 3 1 0 14 15 1 0 M END > CNc1ccc2nc(C)c(C)nc2c1C > 161697-00-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 201.26759 > CV5 $$$$ SciTegic02060916132D 23 25 0 0 0 0 999 V2000 6.7923 -5.9172 0.0000 C 0 0 6.3036 -4.8212 0.0000 O 0 0 4.8111 -4.6641 0.0000 C 0 0 4.1059 -5.6350 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 O 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 N 0 0 5.3963 0.9614 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.7343 -2.9815 0.0000 C 0 0 1.6115 -3.9772 0.0000 C 0 0 0.1606 -3.6178 0.0000 C 0 0 -0.8791 -4.6991 0.0000 C 0 0 -0.4625 -6.1401 0.0000 C 0 0 0.9937 -6.4998 0.0000 C 0 0 2.0333 -5.4186 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 10 17 1 0 17 5 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 M END > COC(=O)c1oc(NO)c(c2ccccc2)c1c3ccccc3 > 111205-70-0 > CCRIS > 0 > . > SWAMINATHAN,S, HATCHER,JF, YAMAMOTO,K, TANAKA,A, ICHIKAWA,M ANDBRYAN,GT, MUTAGENICITY OF N- AND O-ACETYL DERIVATIVES OF METHYL 3,4-DIPHENYL-5-HYDROXYLAMINO-2-FUROATE AND N-HYDROXY-4-AMINOBIPHENYL IN S ALMONELLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 17(2):84-92, 1991 > 0 > 1 > 0 > 1 > 309.31599 > CV4 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 3.5871 -1.5034 0.0000 O 0 0 2.4133 -1.7530 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.4513 -2.0201 0.0000 C 0 0 -2.1396 -3.4874 0.0000 C 0 0 -0.5701 -4.1788 0.0000 C 0 0 0.0400 -5.5491 0.0000 C 0 0 -0.8417 -6.7626 0.0000 C 0 0 -0.2315 -8.1329 0.0000 C 0 0 1.2602 -8.2897 0.0000 C 0 0 2.1419 -7.0762 0.0000 C 0 0 1.5318 -5.7059 0.0000 C 0 0 2.4135 -4.4923 0.0000 C 0 0 1.8032 -3.1233 0.0000 C 0 0 0.3114 -2.9665 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 18 2 0 18 2 1 0 18 19 1 0 19 10 1 0 19 20 2 0 20 3 1 0 20 7 1 0 M END > OC1c2cccc3ccc4c5ccccc5cc1c4c23 > 143924-52-1 > CCRIS > 1 > . > GLATT,H, HENSCHLER,R, FRANK,H, SEIDEL,A, YANG,C, ABU-SHQARA,E ANDHARVEY,RG, SULFOTRANSFERASE-MEDIATED MUTAGENICITY OF 1-HYDROXYMETHYLPYRENE AND4H- CYCLOPENTA[DEF]CHRYSEN-4-OL AND ITS ENHANCEMENT BY CH LORIDE ANIONS,CARCINOGENESIS 14(4):599-602, 1993 > 0 > 1 > 0 > 1 > 256.29798 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8329 -3.0529 0.0000 C 0 0 3.1255 -2.0835 0.0000 O 0 0 1.6332 -2.2426 0.0000 C 0 0 1.1470 -3.3397 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -2.3548 0.7651 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 9 11 1 0 11 5 2 0 11 12 1 0 M END > COC(=O)c1oc(N)c(Cl)c1Cl > 122587-23-9 > CCRIS > 0 > . > HATCHER,JF, YAMAMOTO,K, ICHIKAWA,M, BRYAN,GT AND SWAMINATHAN,S,METABOLIC REDUCTION OF NOVEL 3,4-DICHLORO-5-NITROFURANS IN SALMONELLATYPHIMURIUM, ENVIRON. MOL. MUTAGEN. 25(1):58-66, 1995 > 0 > 0 > 0 > 1 > 210.0148 > CV5 $$$$ SciTegic02060916132D 11 13 0 0 0 0 999 V2000 -0.5230 1.0859 0.0000 C 0 0 0.9728 0.9739 0.0000 C 0 0 1.6852 -0.3846 0.0000 C 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.2376 2.5698 0.0000 O 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 -1.3679 -0.1534 0.0000 C 0 0 0.7500 -1.5574 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 5 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 1 1 0 9 11 1 0 11 3 1 0 M END > C1CC2=CC3OC3C=C(C1)O2 > 67902-33-4 > CCRIS > 0 > . > STARK,AA AND RASTETTER,WH, STRUCTURE-ACTIVITY RELATIONSHIPS IN THEMUTAGENICITY AND CYTOTOXICITY OF PUTATIVE METABOLITES AND RELATED ANALOGS OFBENZENE DERIVED FROM THE VALENCE TAUTOMERS BENZENE OXIDE A ND OXEPIN, ENVIRON.MOL. MUTAGEN. 28(3):284-293, 1996 > 0 > 0 > 0 > 1 > 150.1745 > CV1 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 3 6 1 0 M END > CCN(=NC)O > 97869-39-1 > CCRIS > 0 > . > LIJINSKY,W, ANDREWS,AW, ELESPURU,RK AND FARRELLY,JG, LACK OF GENETICAND IN VITRO METABOLIC ACTIVITY OF POTENTLY CARCINOGENIC AZOXYALKANES, MUTAT.RES. 157(1):23-27, 1985 > 0 > 0 > 0 > 0 > 90.1243 > CV4 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 2.8542 -5.8570 0.0000 O 0 0 5.1924 -6.0070 0.0000 N 0 0 6.4915 -5.2571 0.0000 C 0 0 7.5307 -5.8571 0.0000 S 0 0 6.4915 -3.7571 0.0000 N 0 0 5.1925 -3.0070 0.0000 C 0 0 5.1925 -1.8070 0.0000 O 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 2 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 10 1 0 17 18 2 0 M END > O=C(Nc1ccccc1)C2C(=O)NC(=S)NC2=O > 97534-21-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 263.27245 > CV2 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.5972 1.5031 0.0000 C 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > CCCNc1c(C(=O)O)c(Cl)ccc1N(=O)O > 99346-51-7 > CCRIS > 0 > . > SZARAPINSKA-KWASZEWSKA,J, MIKUCKI,J, BAKUNIAK,E, DUDKIEWICZ,BA,NAWROT,E AND SOBIS,M, STUDIES OF PESTICIDES MUTAGENICITY, GENET. POL.25(4):327-332, 1984 > 0 > 0 > 0 > 0 > 260.67422 > CV5 $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 2.1642 1.2600 0.0000 C 0 0 1.4231 2.5497 0.0000 C 0 0 0.0000 2.5497 0.0000 C 0 0 -0.7857 1.2600 0.0000 C 0 0 -2.2977 1.2600 0.0000 C 0 0 -3.0240 2.5497 0.0000 C 0 0 -4.5509 2.5497 0.0000 C 0 0 -5.2920 1.2600 0.0000 C 0 0 -4.5509 0.0000 0.0000 C 0 0 -3.0240 0.0000 0.0000 C 0 0 -2.2977 -1.3045 0.0000 C 0 0 -3.0240 -2.6090 0.0000 C 0 0 -2.3273 -3.8838 0.0000 C 0 0 -0.5485 -3.9876 0.0000 C 0 0 0.0000 -2.6386 0.0000 C 0 0 -0.7857 -1.3045 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1.4231 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 4 1 0 17 18 2 0 18 1 1 0 M END > c1ccc2c3ccccc3c4ccccc4c2c1 > 217-59-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 228.28788 > CV5 $$$$ SciTegic02060916132D 58 60 0 0 0 0 999 V2000 14.7208 -6.9730 0.0000 C 0 0 14.4110 -5.8137 0.0000 C 0 0 12.9618 -5.4233 0.0000 C 0 0 12.5743 -3.9734 0.0000 C 0 0 13.4237 -3.1257 0.0000 O 0 0 11.1251 -3.5831 0.0000 O 0 0 10.7376 -2.1331 0.0000 C 0 0 11.8012 -1.0754 0.0000 C 0 0 12.9595 -1.3891 0.0000 C 0 0 11.4169 0.3746 0.0000 O 0 0 9.9691 0.7669 0.0000 C 0 0 8.9055 -0.2910 0.0000 C 0 0 9.2898 -1.7410 0.0000 C 0 0 9.6256 -2.8930 0.0000 C 0 0 7.8708 -1.3188 0.0000 O 0 0 6.7555 -2.3230 0.0000 C 0 0 7.0053 -3.4967 0.0000 O 0 0 5.3278 -1.8601 0.0000 C 0 0 4.4360 -2.6630 0.0000 C 0 0 9.5816 2.2168 0.0000 O 0 0 8.1325 2.6072 0.0000 C 0 0 7.0682 1.5501 0.0000 C 0 0 7.3749 0.3899 0.0000 C 0 0 5.6206 1.9432 0.0000 O 0 0 5.2372 3.3935 0.0000 C 0 0 4.0090 4.2560 0.0000 O 0 0 2.6394 3.6206 0.0000 C 0 0 1.7524 4.8303 0.0000 C 0 0 2.7702 5.9454 0.0000 C 0 0 2.3170 7.3762 0.0000 C 0 0 3.1259 8.2625 0.0000 O 0 0 0.4700 5.6084 0.0000 C 0 0 -1.0125 5.8366 0.0000 C 0 0 -1.0648 7.0355 0.0000 C 0 0 -2.4695 5.4801 0.0000 C 0 0 -2.9767 6.5676 0.0000 O 0 0 -3.6792 4.5931 0.0000 C 0 0 -4.4573 3.3107 0.0000 C 0 0 -4.6855 1.8282 0.0000 C 0 0 -4.3290 0.3712 0.0000 C 0 0 -3.4420 -0.8385 0.0000 C 0 0 -2.1596 -1.6166 0.0000 C 0 0 -2.5701 -2.7443 0.0000 C 0 0 -0.6771 -1.8448 0.0000 O 0 0 0.7799 -1.4883 0.0000 C 0 0 1.2871 -2.5759 0.0000 O 0 0 1.9896 -0.6013 0.0000 C 0 0 2.7677 0.6810 0.0000 C 0 0 3.8954 0.2706 0.0000 O 0 0 2.9959 2.1636 0.0000 C 0 0 4.5042 2.2324 0.0000 O 0 0 5.1515 1.2220 0.0000 C 0 0 6.3016 4.4505 0.0000 C 0 0 5.9949 5.6106 0.0000 O 0 0 7.7491 4.0574 0.0000 C 0 0 8.8161 5.1128 0.0000 N 0 0 9.9737 4.7967 0.0000 C 0 0 8.5115 6.2735 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 7 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 11 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 28 32 1 0 32 33 1 0 33 34 1 0 33 35 1 0 35 36 1 0 35 37 1 0 37 38 2 3 38 39 1 0 39 40 2 3 40 41 1 0 41 42 1 0 42 43 1 0 42 44 1 0 44 45 1 0 45 46 2 0 45 47 1 0 47 48 1 0 48 49 1 0 48 50 1 0 50 27 1 0 50 51 1 0 51 52 1 0 25 53 1 0 53 54 1 0 53 55 1 0 55 21 1 0 55 56 1 0 56 57 1 0 56 58 1 0 M END > CCCC(=O)OC1C(C)OC(CC1(C)OC(=O)CC)OC2C(C)OC(OC3C(CC=O)CC(C)C(O)C=CC=CCC(C)OC(=O)CC(O)C3OC)C(O)C2N(C)C > 74014-51-0 > CCRIS > 0 > . > SONO,A, OYAIDE,K, KOBAYASHI,Y AND YAMAMOTO,H, MUTAGENICITY TESTS ONTMS-19-Q,CHEMOTHERAPHY (TOKYO) 32(SUPPL. 6):222-227, 1984 > 0 > 0 > 0 > 0 > 827.99496 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 C 0 0 1.0432 -3.5993 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 6 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1cccc(c1CO)N(=O)O > 98451-51-5 > CCRIS > 0 > . > SAYAMA,M, MORI,M, SHIROKAWA,T, INOUE,M, MIYAHARA,T AND KOZUKA,H,MUTAGENICITY OF 2,6-DINITROTOLUENE AND ITS METABOLITES, AND THEIR RELATEDCOMPOUNDS IN SALMONELLA TYPHIMURIUM, MUTAT. RES. 226(3):181-184 , 1989 > 0 > 0 > 0 > 0 > 170.1659 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 11 13 1 0 M END > Oc1cccc(c1N(=O)O)N(=O)O > 66-56-8 > CCRIS > 1 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 188.13812 > CV4 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 M END > ClCCOCCCl > 111-44-4 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 1 > 143.01172 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 C 0 0 -4.2067 3.2905 0.0000 S 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 N 0 0 -7.0504 0.4553 0.0000 C 0 0 -8.2433 0.3255 0.0000 O 0 0 -3.9492 0.8772 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 13 17 2 0 17 10 1 0 M END > ON(=O)c1ccc(cc1)c2csc(NC=O)n2 > 64201-68-9 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 0 > 251.26175 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -6.0764 0.9629 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 8 1 0 17 18 2 0 18 19 1 0 19 5 1 0 19 20 2 0 20 2 1 0 M END > Cc1ccc2c(C)c3ccc4ccccc4c3nc2c1 > 2381-40-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 257.3291 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 0.0446 3.6095 0.0000 O 0 0 -0.9971 3.0138 0.0000 N 0 0 -2.0337 3.6184 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 4 1 0 12 8 1 0 M END > ON(=O)c1cccc2csnc12 > 24246-00-2 > CCRIS > 1 > . > ZANI,F, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIES ON2,1-BENZISOTHIAZOLE DERIVATIVES II. EVALUATION OF ANTIMICROBIAL AND GENOTOXICPROPERTIES OF BZ-NITRO-, 3-ETHYLACETATE-, 3-AMINO- AND 3-SUBSTITUTED A MINO2,1-BENZISOTHIAZOLES, FARMACO 49(11):713-719, 1994 > 0 > 0 > 0 > 0 > 182.19974 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 -2.6003 -1.4978 0.0000 N 0 0 -3.6387 -0.8963 0.0000 O 0 0 -2.6024 -2.6978 0.0000 O 0 0 -0.0031 3.0008 0.0000 N 0 0 -1.0432 3.5993 0.0000 O 0 0 1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 6 9 1 0 9 10 2 0 9 11 1 0 4 12 1 0 12 13 2 0 12 14 1 0 M END > Cc1cc(cc(c1C)N(=O)O)N(=O)O > 616-69-3 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 0 > 0 > 0 > 200.19188 > CV2 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 Cl 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 M END > CC(Cl)CO > 78-89-7 > CCRIS > 1 > . > ROSENKRANZ,HS, WLODKOWSKI,TJ AND BODINE,SR,CHLOROPROPANOL, A MUTAGENICRESIDUE RESULTING FROM PROPYLENE OXIDE STERILIZATION, MUTAT. RES. 30(2):303-304,1975 > 0 > 0 > 0 > 1 > 94.54008 > CV5 $$$$ SciTegic02060916132D 14 13 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 O 0 0 16.6393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 M END > CCC=CC=CC=CC=CC=COC > 111467-88-0 > CCRIS > 1 > . > PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES > 0 > 0 > 0 > 1 > 190.28142 > CV2 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 0.2702 -9.5994 0.0000 C 0 0 0.0891 -8.4131 0.0000 C 0 0 1.2602 -7.4744 0.0000 C 0 0 1.0337 -5.9908 0.0000 C 0 0 2.2047 -5.0521 0.0000 C 0 0 1.9800 -3.5800 0.0000 N 0 0 2.5400 -2.1300 0.0000 C 0 0 1.0100 -2.3700 0.0000 C 0 0 0.0900 -1.1500 0.0000 C 0 0 -1.4500 -1.4000 0.0000 C 0 0 -2.4300 -0.2100 0.0000 C 0 0 -1.8700 1.2000 0.0000 C 0 0 -0.3200 1.4400 0.0000 C 0 0 0.5700 0.2700 0.0000 C 0 0 2.1200 0.5100 0.0000 C 0 0 2.6800 1.9200 0.0000 C 0 0 4.2100 2.1600 0.0000 C 0 0 5.1800 0.9500 0.0000 C 0 0 4.6300 -0.4300 0.0000 C 0 0 3.1000 -0.6700 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 6 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 7 1 0 20 15 1 0 M END > CCCCCN1C2C1c3ccccc3c4ccccc24 > 91540-29-3 > CCRIS > 1 > . > GLATT,H, SHTELZER,S, SHERADSKY,T, BLUM,J AND OESCH,F, MUTAGENICITY OFN-SUBSTITUTED PHENANTHRENE 9,10-IMINES IN SALMONELLA TYPHIMURIUM AND CHINESEHAMSTER V-79 CELLS,ENVIRON. MUTAGEN. 8(6):829-837, 1986 > 0 > -1 > 0 > 1 > 263.37674 > CV1 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 O 0 0 9.0999 1.9500 0.0000 C 0 0 5.2030 -1.5008 0.0000 N 0 0 6.2431 -2.0994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 M END > CCCCN(CCC(=O)C)N=O > 61734-89-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 172.22483 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 1.0113 3.1720 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > Cc1ccc2ccc3cc4ccccc4c5ccc1c2c35 > 40568-90-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 5.2252 -4.1663 0.0000 C 0 0 4.0477 -3.9350 0.0000 O 0 0 3.5610 -2.5149 0.0000 C 0 0 4.5403 -1.4244 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.8653 0.9011 0.0000 O 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 N 0 0 0.6232 2.0476 0.0000 C 0 0 0.2391 3.1845 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 N 0 0 0.0890 -0.4674 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 18 19 1 0 19 11 1 0 19 20 2 0 20 7 1 0 20 21 1 0 21 3 1 0 21 22 2 0 M END > COC1=CC(=O)c2nc(C)c3c4ccccc4[nH]c3c2C1=O > 114656-95-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 292.28877 > CV2 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 2.2149 -4.5320 0.0000 O 0 0 3.1370 -3.7641 0.0000 N 0 0 4.2630 -4.1791 0.0000 O 0 0 2.8800 -2.2900 0.0000 C 0 0 4.0400 -0.9100 0.0000 C 0 0 2.7700 0.5600 0.0000 C 0 0 2.7700 2.0600 0.0000 C 0 0 1.4700 2.7600 0.0000 C 0 0 0.2600 2.1100 0.0000 C 0 0 -1.0700 2.8700 0.0000 C 0 0 -2.4100 2.1100 0.0000 C 0 0 -2.4100 0.5900 0.0000 C 0 0 -3.7400 -0.1600 0.0000 C 0 0 -3.7400 -1.6800 0.0000 C 0 0 -2.4100 -2.4400 0.0000 C 0 0 -1.0700 -1.6800 0.0000 C 0 0 0.2600 -2.4400 0.0000 C 0 0 1.6100 -1.7000 0.0000 C 0 0 1.5900 -0.1700 0.0000 C 0 0 0.2600 0.5900 0.0000 C 0 0 -1.0700 -0.1600 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 4 1 0 18 19 2 0 19 6 1 0 19 20 1 0 20 9 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > ON(=O)C1=Cc2ccc3ccc4cccc5cc1c2c3c45 > 102859-52-9 > CCRIS > 1 > . > GOLDRING,JM, BALL,LM, SANGAIAH,R AND GOLD,A, MUTAGENIC ACTIVITY OFNITRO-SUBSTITUTED CYCLOPENTA-FUSED POLYCYCLIC AROMATIC HYDROCARBONS TOWARDSSALMONELLA TYPHIMURIUM, MUTAT. RES. 187(2):67-77, 1987 > 0 > 1 > 0 > 0 > 273.28543 > CV4 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 0.0232 4.9416 0.0000 O 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 2 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 M END > ONS(=O)(=O)c1cccc2cccnc12 > 158729-32-9 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 1 > 0 > 1 > 224.23641 > CV4 $$$$ SciTegic02060916132D 30 34 0 0 0 0 999 V2000 0.1523 2.9230 0.0000 C 0 0 1.1966 2.3318 0.0000 O 0 0 1.2100 0.8300 0.0000 C 0 0 2.4400 0.1300 0.0000 C 0 0 4.6600 0.1300 0.0000 C 0 0 6.8400 0.1300 0.0000 C 0 0 6.8400 -1.1100 0.0000 C 0 0 5.7400 -1.8300 0.0000 O 0 0 4.6600 -1.1100 0.0000 C 0 0 3.5400 -1.8300 0.0000 O 0 0 2.4400 -1.2600 0.0000 C 0 0 1.2100 -1.9600 0.0000 C 0 0 0.0000 -1.2600 0.0000 C 0 0 -1.2400 -1.9600 0.0000 O 0 0 -2.4700 -1.2600 0.0000 C 0 0 -3.7000 -1.9600 0.0000 C 0 0 -3.7083 -3.4618 0.0000 C 0 0 -5.0117 -4.2058 0.0000 C 0 0 -5.0200 -5.7066 0.0000 C 0 0 -3.9839 -6.3120 0.0000 C 0 0 -5.0260 -6.9066 0.0000 C 0 0 -6.0621 -6.3015 0.0000 O 0 0 -4.9200 -1.2600 0.0000 C 0 0 -4.9200 0.1300 0.0000 C 0 0 -3.7000 0.8300 0.0000 C 0 0 -3.7021 2.0300 0.0000 O 0 0 -2.4700 0.1300 0.0000 C 0 0 -1.2400 0.8300 0.0000 C 0 0 -1.2421 2.0300 0.0000 O 0 0 0.0000 0.1300 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 5 1 0 9 10 1 0 10 11 1 0 11 4 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 19 22 1 0 16 23 1 0 23 24 2 0 24 25 1 0 25 26 1 0 25 27 2 0 27 15 1 0 27 28 1 0 28 29 2 0 28 30 1 0 30 3 1 0 30 13 2 0 M END > COc1c2C3C=COC3Oc2cc4Oc5c(CCC(C)(C)O)ccc(O)c5C(=O)c14 > 55256-55-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 410.41657 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 5 1 0 16 17 2 0 17 2 1 0 17 18 1 0 M END > Nc1ccc2C(=O)c3ccccc3C(=O)c2c1N > 1758-68-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 238.2414 > CV4 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 2 0 M END > CC1CCCCN1N=O > 7247-89-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 128.17228 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 N 0 0 -1.3070 -5.2502 0.0000 C 0 0 -0.0079 -6.0003 0.0000 C 0 0 -0.0080 -7.5003 0.0000 C 0 0 -1.3070 -8.2503 0.0000 C 0 0 -2.6060 -7.5003 0.0000 C 0 0 -2.6060 -6.0003 0.0000 C 0 0 -3.6452 -5.4003 0.0000 Cl 0 0 -1.3102 -9.7511 0.0000 N 0 0 -2.3503 -10.3496 0.0000 O 0 0 -0.2720 -10.3530 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 17 18 1 0 15 19 1 0 19 20 2 0 19 21 1 0 M END > Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)O > 50-65-7 > EPA1 > 1 > NICLOSAMI;NICLOSAMO;NICLOSAPI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 329.13549 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 7.6162 -1.1670 0.0000 O 0 0 6.9730 -2.1801 0.0000 C 0 0 5.4760 -2.1179 0.0000 C 0 0 4.6480 -0.8671 0.0000 O 0 0 3.2202 -1.2864 0.0000 C 0 0 3.1372 -2.7666 0.0000 C 0 0 2.1325 -3.4228 0.0000 O 0 0 4.5423 -3.2918 0.0000 C 0 0 4.8630 -4.4482 0.0000 O 0 0 2.1205 -0.2651 0.0000 N 0 0 2.2973 1.1928 0.0000 C 0 0 0.9498 1.8334 0.0000 N 0 0 0.0000 0.7068 0.0000 C 0 0 0.6627 -0.5522 0.0000 C 0 0 0.0000 -1.8555 0.0000 N 0 0 -1.6125 -1.8776 0.0000 C 0 0 -2.3414 -0.5743 0.0000 N 0 0 -3.8214 -0.2430 0.0000 C 0 0 -3.9539 1.2370 0.0000 C 0 0 -2.5402 1.8334 0.0000 N 0 0 -1.5683 0.7068 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 3 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 10 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 13 1 0 21 17 1 0 M END > OCC1OC(C(O)C1O)n2cnc3c2ncn4ccnc34 > 39007-51-7 > CCRIS > 0 > . > NEGISHI,K, OOHARA,K, URUSHIDANI,H, OHARA,Y AND HAYATSU,H, EVALUATIONOF THE MUTAGENICITY OF 1,N6-ETHENOADENINE- AND 3,N4-ETHENOCYTOSINE-NUCLEOSIDESIN SALMONELLA TYPHIMURIUM, IN: SINGER,B AND BARTSCH,H (EDS.), IARC SCIENTIFICPUBLICATIONS NO. 70, THE ROLE OF CYCLIC NUCLEIC ACID ADDUCTS IN CARCINOGENESISAND MUTAGENESIS, INTERNATIONAL AGENCY FOR RESEARCH ON CANCER, LYON, FRANCE,1986, PP. 293-297 > 0 > 0 > 0 > 0 > 291.26271 > CV1 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 M END > Cc1ccc(cc1NO)N(=O)O > 95860-07-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 170.1659 > CV4 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 2 1 0 10 6 2 0 M END > Cc1cccc2[nH]nnc12 > 29385-43-1 > CCRIS > 0 > . > ZEIGER,E, ANDERSON,B, HAWORTH,S, LAWLOR,T AND MORTELMANS,K, SALMONELLAMUTAGENICITY TESTS: IV. RESULTS FROM THE TESTING OF 300 CHEMICALS, ENVIRON. MOL.MUTAGEN. 11(SUPPL.12):1-158, 1988 > 0 > 0 > 0 > 0 > 133.15058 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 M END > CC(O)C(C)N(=O)O > 85060-01-1 > CCRIS > 0 > . > CONAWAY,CC, HUSSAIN,NS, WAY,BM AND FIALA,ES, EVALUATION OF SECONDARYNITROALKANES, THEIR NITRONATES, PRIMARY NITROALKANES, NITROCARBINOLS, AND OTHERALIPHATIC NITRO COMPOUNDS IN THE AMES SALMONELLA ASSA Y, MUTAT. RES.261(3):197-207, 1991 > 0 > 0 > 0 > 0 > 121.13503 > CV1 $$$$ SciTegic02060916132D 7 6 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 M END > CC(=C)OC(=O)C > 108-22-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 100.11582 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 4.9292 -5.8600 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 M END > NCCNC(=O)c1ccc(Cl)cn1 > 103878-84-8 > CCRIS > 0 > RO-196327 > GOCKE,E, STROBEL,R, SHINDOH,H AND HORII,I, MUTAGENICITY STUDIES OFLAZABEMIDE, YAKURI TO CHIRYO 22(SUPPL. 11):S2825-S2847, 1994 > 0 > 1 > 0 > 0 > 199.6375 > CV1 $$$$ SciTegic02060916132D 32 35 0 0 0 0 999 V2000 4.3122 -4.1184 0.0000 C 0 0 3.2722 -3.5199 0.0000 N 0 0 2.2340 -4.1217 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 -0.6089 -1.2660 0.0000 C 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 1.9743 1.4243 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 5.8752 0.9603 0.0000 C 0 0 6.9081 0.3494 0.0000 O 0 0 5.8883 2.1603 0.0000 N 0 0 4.5671 -1.2660 0.0000 C 0 0 5.6070 -1.8648 0.0000 O 0 0 3.2691 2.1935 0.0000 O 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5030 2.1935 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -3.2050 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -0.8540 -2.5946 0.0000 C 0 0 -2.9599 -2.5948 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 5 1 0 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 4 1 0 18 19 2 0 13 20 1 0 8 21 1 0 21 22 2 0 21 23 1 0 23 24 2 0 24 25 1 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 23 1 0 29 30 1 0 30 7 1 0 30 31 1 0 30 32 1 0 M END > CN(C)C1C2CC3C(=C(O)C2(O)C(=C(C(=O)N)C1=O)O)C(=O)c4c(O)cccc4C3(C)O > 64-75-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 444.43455 > CV5 $$$$ SciTegic02060916132D 20 24 0 0 0 0 999 V2000 2.4500 2.5800 0.0000 C 0 0 5.1900 2.5800 0.0000 C 0 0 5.1900 1.2400 0.0000 C 0 0 3.7700 0.5200 0.0000 C 0 0 2.4200 1.3000 0.0000 C 0 0 1.0500 0.5400 0.0000 C 0 0 1.0500 -1.0100 0.0000 C 0 0 2.3600 -1.8100 0.0000 C 0 0 3.7700 -1.0700 0.0000 C 0 0 5.1300 -1.8300 0.0000 C 0 0 6.4800 -1.1000 0.0000 C 0 0 7.8800 -1.8900 0.0000 C 0 0 9.2700 -1.1000 0.0000 C 0 0 9.2700 0.4600 0.0000 C 0 0 10.6500 1.2100 0.0000 C 0 0 10.6500 2.8200 0.0000 C 0 0 9.2700 3.6100 0.0000 C 0 0 7.9100 2.8200 0.0000 C 0 0 7.9100 1.2100 0.0000 C 0 0 6.5100 0.4600 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 1 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 14 1 0 19 20 2 0 20 3 1 0 20 11 1 0 M END > C1=Cc2c3c1cccc3cc4ccc5ccccc5c24 > 211-91-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 252.30928 > CV3 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.8639 3.1428 0.0000 C 0 0 -3.8372 3.7640 0.0000 C 0 0 -3.8623 4.9637 0.0000 O 0 0 -2.5225 3.0401 0.0000 N 0 0 -2.4915 1.5389 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 16 17 1 0 17 5 1 0 17 9 2 0 M END > CC(=O)Nc1cccc2Cc3ccccc3c12 > 28322-02-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 1 > TRAIN > 223.26982 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Cc1c(C)c(Br)c(Br)c(Br)c1Br > 36059-21-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 421.74923 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 -2.0337 3.6184 0.0000 C 0 0 -0.9971 3.0138 0.0000 O 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.2935 -3.7700 0.0000 C 0 0 -2.2878 -5.2708 0.0000 C 0 0 -3.3243 -5.8754 0.0000 Cl 0 0 0.3042 -3.7615 0.0000 C 0 0 0.3083 -5.2623 0.0000 C 0 0 1.3487 -5.8601 0.0000 Cl 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 4.0872 0.0382 0.0000 N 0 0 4.6738 1.0851 0.0000 O 0 0 4.7008 -0.9930 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 7 11 1 0 11 12 1 0 12 13 1 0 6 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 3 1 0 18 14 2 0 16 19 1 0 19 20 2 0 19 21 1 0 M END > COc1ccc(N(CCCl)CCCl)c2oc(cc12)N(=O)O > 109143-18-2 > CCRIS > 1 > . > CASTELAIN,P, HENDRICKX,B, TROMELIN,A, DEMERSEMAN,P AND MOENS,W,MUTAGENIC ACTIVITY OF DICHLOROETHYLAMINO DERIVATIVES OF NITRONAPHTHOFURAN ANDSOME NITROBENZOFURANS IN THE SALMONELLA/MICROSOME ASSAY, MUT AT. RES.280(1):9-15, 1992 > 0 > 0 > 0 > 0 > 335.18314 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -7.7876 -1.5212 0.0000 N 0 0 -7.7817 -2.7212 0.0000 O 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 2 0 17 10 1 0 8 18 1 0 18 19 2 0 19 5 1 0 M END > CC(=O)Nc1ccc(Oc2ccc(NO)cc2)cc1 > 172374-57-1 > CCRIS > 1 > . > GUPTA,RL, KAUR,IP AND JUNEJA,TR, GENOTOXICITY OF POTENTIAL METABOLITESOF NITROSCANATE- AN ANTISCHISTOSOMAL DRUG, MUTAT. RES. 335(3):235-243,1995 > 0 > 1 > 0 > 1 > 258.27256 > CV2 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 7.5395 -1.3388 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 N 0 0 5.2060 -2.9940 0.0000 C 0 0 6.2471 -3.5907 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 3.8969 0.4545 0.0000 S 0 0 2.6003 -1.4977 0.0000 S 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0031 3.0008 0.0000 C 0 0 1.0432 3.5994 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 9 1 0 18 19 1 0 M END > CCN(CC)C(=S)SC1OC(CO)C(O)C(O)C1O > 19200-30-7 > CCRIS > 0 > . > LEE,BH, RYU,EK, LEE,S, KIM,KR, SHIM,SK, PARK,J AND RYU,JC,MUTAGENICITY STUDY OF DISULFIRAM DERIVATIVES IN SHORT TERM TESTS,KOREAN J.TOXICOL. 10(2):351-358, 1994 > 0 > 0 > 0 > 0 > 311.41814 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > ON(C=O)c1ccccc1 > 31335-69-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 137.13597 > CV1 $$$$ SciTegic02060916132D 22 21 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.6998 0.7500 0.0000 C 0 0 25.7392 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 2 3 17 18 1 0 18 19 1 0 19 20 2 3 20 21 1 0 21 22 1 0 M END > CCOC(=O)CCCCCCCC=CCC=CCC=CCC > 1191-41-9 > EPA3 > 1 > ETLINOLEN > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 306.48276 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 0.3232 -2.7755 0.0000 C 0 0 0.7442 -1.6517 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9416 -2.3838 0.0000 O 0 0 2.9404 0.0000 0.0000 C 0 0 2.2507 1.3976 0.0000 C 0 0 2.9804 2.3502 0.0000 O 0 0 0.7805 1.6880 0.0000 N 0 0 0.2833 3.1040 0.0000 C 0 0 -1.1882 3.3930 0.0000 C 0 0 -1.6738 4.8122 0.0000 C 0 0 -0.6875 5.9424 0.0000 C 0 0 0.7844 5.6533 0.0000 C 0 0 1.2700 4.2341 0.0000 C 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 -2.8315 0.7623 0.0000 C 0 0 -3.8685 1.3662 0.0000 Cl 0 0 -2.8315 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 8 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 17 19 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 15 1 0 M END > CN1C(=O)CC(=O)N(c2ccccc2)c3cc(Cl)ccc13 > 22316-47-8 > EPA1 > 0 > CLOBAZAM > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 300.73962 > CV4 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 8.5099 1.3246 0.0000 C 0 0 8.5033 2.5246 0.0000 C 0 0 9.5395 3.1300 0.0000 O 0 0 7.1993 3.2675 0.0000 O 0 0 5.9034 2.5103 0.0000 C 0 0 4.5993 3.2532 0.0000 C 0 0 4.5927 4.4532 0.0000 O 0 0 3.3032 2.5367 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 -0.4094 -3.7549 0.0000 F 0 0 -1.6790 -1.8250 0.0000 C 0 0 -2.9382 -2.5732 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -4.1792 -0.4015 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -0.4322 -0.8715 0.0000 F 0 0 -0.4562 1.7885 0.0000 C 0 0 -1.4997 2.3811 0.0000 O 0 0 0.8030 2.5185 0.0000 C 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 -5.2195 0.1967 0.0000 Br 0 0 2.3183 3.6431 0.0000 O 0 0 2.7551 5.0789 0.0000 C 0 0 1.9361 5.9560 0.0000 O 0 0 3.9241 5.3501 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 14 16 1 0 16 17 2 3 17 18 1 0 18 19 2 0 18 20 1 0 20 21 2 3 21 22 1 0 22 16 1 0 22 23 1 0 22 24 1 0 24 12 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 29 1 0 29 8 1 0 29 11 1 0 29 30 1 0 20 31 1 0 8 32 1 0 32 33 1 0 33 34 2 0 33 35 1 0 M END > CC(=O)OCC(=O)C1(CCC2C3CC(F)C4=CC(=O)C(=CC4(C)C3(F)C(O)CC12C)Br)OC(=O)C > 57781-14-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 559.39436 > CV4 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 M END > CC(=C)C(=O)OCCO > 868-77-9 > EPA1 > 0 > HOETMETHA;DR9510529 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 130.14179 > CV2 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 -5.1634 9.4686 0.0000 C 0 0 -5.1681 8.2686 0.0000 C 0 0 -6.2098 7.6730 0.0000 C 0 0 -3.8717 7.5123 0.0000 N 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 O 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 O 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 10 1 0 20 14 2 0 M END > CC(C)NCC(O)COc1cccc2CC(O)COc12 > 86247-86-1 > CCRIS > 0 > DENITRONI > HATTORI,Y, NAGOYA,T, KOSHI,T AND ODA,T, MUTAGENICITY TESTS OFNIPRADILOL (K-351), OYO YAKURI 30(2):293-298, 1985 > 0 > 0 > 0 > 0 > 281.34742 > CV3 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.7390 2.9810 0.0000 C 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -3.9492 0.8772 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 12 15 1 0 15 9 1 0 M END > NC1=NC(=O)N(C=C1)C2CCC(CO)O2 > 7481-89-2 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 211.21782 > CV2 $$$$ SciTegic02060916132D 16 18 0 0 0 0 999 V2000 6.7356 2.5958 0.0000 Cl 0 0 6.2225 1.5111 0.0000 C 0 0 7.0761 0.2776 0.0000 C 0 0 6.4347 -1.0784 0.0000 C 0 0 4.9397 -1.2009 0.0000 C 0 0 4.0896 0.0290 0.0000 C 0 0 4.7275 1.3885 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 8 2 0 M END > Clc1cccc(c1)c2oc3ccccc3n2 > 22868-29-7 > CCRIS > 0 > . > UCUCU,U, ISIKDAG,I, GUENDOGDU,N AND MERCANGOZ,A, SYNTHESIS OF SOME2-ARYL-BENZOXAZOLE DERIVATIVES AND INVESTIGATION OF THEIR MUTAGENICITY, J. FAC.PHARM. GAZI UNIV. 12(2):165-172, 1995 > 0 > 0 > 0 > 0 > 229.66172 > CV2 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 M END > Nc1cccc(O)c1 > 591-27-5 > VITIC > 1 > AMINOPHEM > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 109.12588 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 6.2384 -0.9019 0.0000 C 0 0 5.1988 -1.5012 0.0000 C 0 0 3.8990 -0.7508 0.0000 O 0 0 2.5988 -1.5004 0.0000 S 0 0 2.5984 -2.7004 0.0000 O 0 0 3.6377 -2.1009 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 2 0 4 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > CCOS(=O)(=O)c1ccccc1 > 515-46-8 > CCRIS > 1 > . > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 1 > 0 > 1 > 186.2282 > CV1 $$$$ SciTegic02060916132D 36 39 0 0 0 0 999 V2000 -6.2163 5.8807 0.0000 C 0 0 -5.1815 5.2730 0.0000 O 0 0 -3.8757 6.0130 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 -4.9494 -0.9039 0.0000 O 0 0 -3.9067 -3.0027 0.0000 N 0 0 -5.2049 -3.7560 0.0000 C 0 0 -5.2047 -5.2560 0.0000 C 0 0 -6.5036 -6.0062 0.0000 C 0 0 -7.8028 -5.2564 0.0000 C 0 0 -7.8030 -3.7564 0.0000 C 0 0 -6.5041 -3.0062 0.0000 C 0 0 -9.1013 -3.0035 0.0000 N 0 0 -9.0998 -1.8035 0.0000 O 0 0 -10.1415 -3.6019 0.0000 O 0 0 0.0369 8.2376 0.0000 N 0 0 1.0717 7.6300 0.0000 O 0 0 0.0461 9.4376 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 11 1 0 21 16 1 0 14 22 1 0 22 23 2 0 22 24 1 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 25 1 0 29 31 1 0 31 32 2 0 31 33 1 0 6 34 1 0 34 35 2 0 34 36 1 0 M END > COc1ccc(cc1N=Nc2c(O)c(cc3ccccc23)C(=O)Nc4cccc(c4)N(=O)O)N(=O)O > 6471-49-4 > EPA2 > 1 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 1 > 0 > 0 > 491.45284 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 2.7896 -2.1497 0.0000 F 0 0 1.7503 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 N 0 0 -0.8205 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 10 1 0 M END > Fc1cc2cccnc2c3ccccc13 > 163275-59-0 > CCRIS > 1 > . > SAEKI,KI, KAWAI,H, KAWAZOE,Y AND HAKURA,A, DUAL STIMULATORY ANDINHIBITORY EFFECTS OF FLUORINE-SUBSTITUTION ON MUTAGENICITY: AND EXTENSION OFTHE ENAMINE EPOXIDE THEORY FOR ACTIVATION OF THE QUINOLINE N UCLEUS, BIOL. PHARM.BULL. 20(6):646-650, 1997 > 0 > -1 > 0 > 1 > 197.20772 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 3 11 12 1 0 12 3 1 0 12 7 1 0 M END > NN=C1N=NC=C2C=CC=CC12 > NOCAS_M5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 160.17592 > CV2 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 0.0031 3.0008 0.0000 N 0 0 1.0432 3.5994 0.0000 O 0 0 -1.0351 3.6026 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 11 13 1 0 6 14 1 0 14 15 2 0 14 16 1 0 M END > ON(=O)c1cc(c(Cl)c(c1)N(=O)O)N(=O)O > 88-88-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 253.59721 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 C 0 0 2.6000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 M END > CCC(C)C > 78-78-4 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 72.14877 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 6.5000 -0.4500 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 7.7999 1.5000 0.0000 C 0 0 8.8394 0.9003 0.0000 O 0 0 7.7999 2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 2 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > NC(CCN=N=N)C(=O)O > 120143-20-6 > CCRIS > 1 > . > MANGOLD,JB, MISCHKE,MR AND LAVELLE,JM, AZIDOALANINE MUTAGENICITY INSALMONELLA: EFFECT OF HOMOLOGATION AND ALPHA-METHYL SUBSTITUTION, MUTAT. RES.216(1):27-33, 1989 > 0 > 1 > 0 > 0 > 146.1478 > CV3 $$$$ SciTegic02060916132D 58 64 0 0 0 0 999 V2000 -0.3780 0.0912 0.0000 C 0 0 -1.4245 0.6784 0.0000 C 0 0 -2.4883 0.1231 0.0000 C 0 0 -2.7473 1.3906 0.0000 C 0 0 -2.7473 2.8830 0.0000 C 0 0 -1.4245 3.6292 0.0000 C 0 0 0.0000 2.8830 0.0000 C 0 0 -0.0425 4.0823 0.0000 C 0 0 0.0000 1.3906 0.0000 C 0 0 1.1532 0.6444 0.0000 C 0 0 2.4760 1.3906 0.0000 C 0 0 2.4760 2.8830 0.0000 C 0 0 3.3321 2.3662 0.0000 C 0 0 1.1532 3.5953 0.0000 C 0 0 1.1532 5.1216 0.0000 C 0 0 0.1262 5.7423 0.0000 O 0 0 2.5099 5.8338 0.0000 C 0 0 3.7988 5.0877 0.0000 C 0 0 5.1216 5.7999 0.0000 C 0 0 5.1555 7.2923 0.0000 C 0 0 6.4783 8.0046 0.0000 C 0 0 7.5462 8.5518 0.0000 C 0 0 7.7672 7.2245 0.0000 C 0 0 7.7672 5.7321 0.0000 C 0 0 6.4104 5.0198 0.0000 C 0 0 7.4303 4.3875 0.0000 C 0 0 6.3765 3.5274 0.0000 C 0 0 5.0537 2.8152 0.0000 C 0 0 3.7649 3.5614 0.0000 C 0 0 4.6408 4.0438 0.0000 C 0 0 5.1966 8.7448 0.0000 C 0 0 5.1662 9.9445 0.0000 O 0 0 4.1726 8.1191 0.0000 O 0 0 -4.0384 0.6261 0.0000 O 0 0 -5.3468 1.3614 0.0000 C 0 0 -5.3613 2.8614 0.0000 O 0 0 -6.6675 3.5988 0.0000 C 0 0 -7.9593 2.8364 0.0000 C 0 0 -9.0042 3.4263 0.0000 O 0 0 -7.9449 1.3364 0.0000 C 0 0 -8.9783 0.7265 0.0000 O 0 0 -6.6387 0.5990 0.0000 C 0 0 -6.6212 -0.9018 0.0000 O 0 0 -5.3133 -1.6378 0.0000 C 0 0 -4.0240 -0.8710 0.0000 O 0 0 -2.7153 -1.6040 0.0000 C 0 0 -2.6958 -3.1039 0.0000 C 0 0 -1.6488 -3.6903 0.0000 O 0 0 -3.9849 -3.8707 0.0000 C 0 0 -3.9693 -5.0706 0.0000 O 0 0 -5.2936 -3.1377 0.0000 C 0 0 -6.3249 -3.7513 0.0000 O 0 0 -1.4270 -0.8340 0.0000 C 0 0 -1.4415 0.1659 0.0000 O 0 0 -0.3790 -1.4186 0.0000 O 0 0 -6.6789 5.0996 0.0000 C 0 0 -5.6446 5.7081 0.0000 O 0 0 -7.7228 5.6914 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 2 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 14 7 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 21 23 1 0 23 24 1 0 24 25 1 0 25 19 1 0 25 26 1 0 25 27 1 0 27 28 1 0 28 29 1 0 29 12 1 0 29 18 1 0 29 30 1 0 21 31 1 0 31 32 2 0 31 33 1 0 4 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 38 40 1 0 40 41 1 0 40 42 1 0 42 35 1 0 42 43 1 0 43 44 1 0 44 45 1 0 45 46 1 0 46 47 1 0 47 48 1 0 47 49 1 0 49 50 1 0 49 51 1 0 51 44 1 0 51 52 1 0 46 53 1 0 53 54 2 0 53 55 1 0 37 56 1 0 56 57 2 0 56 58 1 0 M END > CC1(C)C(CCC2(C)C1CCC3(C)C2C(=O)C=C4C5CC(C)(CCC5(C)CCC34C)C(=O)O)OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)C(=O)O)C(=O)O > 53956-04-0 > CCRIS > 0 > . > PRIVAL,MJ, SIMMON,VF AND MORTELMANS,KE, BACTERIAL MUTAGENICITY TESTINGOF 49 FOOD INGREDIENTS GIVES VERY FEW POSITIVE RESULTS, MUTAT. RES.260(4):321-329, 1991 > 0 > 0 > 0 > 0 > 822.93208 > CV3 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 M END > NNc1nncc2cnccc12 > 162022-88-0 > CCRIS > 1 > . > MORITA,T, NAITOU,H AND OISHI,E, MUTAGENICITY OF CONDENSED PYRIDAZINESWITH DIFFERENT SUBSTITUENTS, BIOL. PHARM. BULL. 18(2):363-367, 1995 > 0 > 0 > 0 > 1 > 161.16398 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > ON(=O)c1cccc(c1)N(=O)O > 99-65-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 172.13872 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 2 1 0 17 6 2 0 M END > Nc1cccc2C(=O)c3ccccc3C(=O)c12 > 82-45-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 223.22676 > CV4 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 -4.6549 0.8867 0.0000 O 0 0 -3.6187 1.4919 0.0000 N 0 0 -3.6251 2.6919 0.0000 O 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 S 0 0 1.7138 1.2033 0.0000 C 0 0 2.1812 2.6271 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 O 0 0 4.1182 4.3614 0.0000 C 0 0 3.1158 5.4773 0.0000 C 0 0 3.5808 6.9034 0.0000 C 0 0 5.0484 7.2137 0.0000 C 0 0 6.0509 6.0979 0.0000 C 0 0 5.5858 4.6718 0.0000 C 0 0 6.5912 3.5575 0.0000 N 0 0 7.7649 3.8074 0.0000 O 0 0 6.2212 2.4160 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.3877 -3.5218 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.6506 -1.8071 0.0000 C 0 0 6.1201 -2.1080 0.0000 C 0 0 6.5944 -3.5310 0.0000 C 0 0 5.5991 -4.6533 0.0000 C 0 0 4.1295 -4.3524 0.0000 C 0 0 3.1360 -5.4774 0.0000 N 0 0 3.5171 -6.6153 0.0000 O 0 0 1.9600 -5.2388 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 20 21 2 0 20 22 1 0 10 23 1 0 23 7 1 0 23 24 2 0 24 4 1 0 8 25 1 0 25 26 2 0 25 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 31 1 0 31 32 2 0 32 27 1 0 32 33 1 0 33 34 2 0 33 35 1 0 M END > ON(=O)c1ccc2N(SC(=NC(=O)c3ccccc3N(=O)O)c2c1)C(=O)c4ccccc4N(=O)O > 106532-76-7 > CCRIS > 1 > . > ZANI,F, MASSIMO,G, COGHI,E, BELLOTTI,A AND MAZZA,P, BIOLOGICAL STUDIESON 2,1-BENZISOTHIAZOLE DERIVATIVES. I. EVALUATION OF ANTIBACTERIAL, ANTIFUNGALAND GENOTOXIC ACTIVITIES OF 1-ACYL-3-ACYLIMINO-2,1-B ENZISOTHIAZOLINES, FARMACO45(11):1219-1228, 1990 > 0 > 0 > 0 > 0 > 499.45338 > CV4 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 1.3002 -3.7488 0.0000 C 0 0 1.3026 -5.2488 0.0000 C 0 0 2.3428 -5.8472 0.0000 Br 0 0 0.0048 -6.0009 0.0000 C 0 0 -1.2955 -5.2529 0.0000 C 0 0 -2.3337 -5.8546 0.0000 Br 0 0 -1.2978 -3.7529 0.0000 C 0 0 -2.5973 -3.0020 0.0000 O 0 0 -2.5976 -1.5011 0.0000 P 0 0 -3.6366 -0.9007 0.0000 O 0 0 -1.7315 -1.0012 0.0000 O 0 0 -2.5973 -0.3011 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 10 1 0 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 19 22 1 0 M END > Oc1c(Br)cc(Br)cc1c2cc(Br)cc(Br)c2OP(=O)(O)O > 21466-07-9 > EPA1 > 0 > BROMOPHEN > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 581.77074 > CV2 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -6.0802 -1.6113 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -3.7316 2.3699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -1.0666 -3.0480 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 9 18 2 0 18 19 1 0 18 20 1 0 20 6 1 0 20 21 2 0 21 2 1 0 M END > Cc1cc(C)c2nc3c(ccc4ccccc34)c(C)c2c1 > 51787-42-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 271.35567 > CV2 $$$$ SciTegic02060916132D 27 28 0 0 0 0 999 V2000 12.7342 -3.1678 0.0000 C 0 0 11.6940 -3.7662 0.0000 C 0 0 10.3950 -3.0145 0.0000 C 0 0 9.0941 -3.7628 0.0000 C 0 0 7.7951 -3.0111 0.0000 C 0 0 7.7939 -1.5103 0.0000 C 0 0 8.8323 -0.9088 0.0000 C 0 0 6.4941 -3.7594 0.0000 C 0 0 5.1951 -3.0077 0.0000 O 0 0 3.8941 -3.7560 0.0000 C 0 0 3.8926 -4.9560 0.0000 O 0 0 2.5951 -3.0043 0.0000 C 0 0 2.5971 -1.5036 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8990 -0.7569 0.0000 C 0 0 3.9042 0.7432 0.0000 C 0 0 5.2057 1.4888 0.0000 C 0 0 6.5022 0.7345 0.0000 C 0 0 6.4972 -0.7655 0.0000 C 0 0 5.1957 -1.5111 0.0000 C 0 0 1.2941 -3.7526 0.0000 C 0 0 0.2539 -4.3510 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 13 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 12 26 1 0 26 27 3 0 M END > CCCCC(CC)COC(=O)C(=C(c1ccccc1)c2ccccc2)C#N > NOCAS_M512 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 361.47668 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 C 0 0 -10.1370 3.1480 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 14 17 1 0 17 18 1 0 17 19 1 0 M END > COc1ccc(cn1)N=Nc2ccc(cc2)N(C)C > 59405-70-8 > CCRIS > 1 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 1 > 1 > 0 > 1 > TRAIN > 256.30303 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 0.3835 4.2546 0.0000 O 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 O 0 0 -1.8409 1.2861 0.0000 C 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 11 1 0 16 17 2 0 17 4 1 0 17 8 1 0 M END > O=C1Oc2cccc3ccc4cccc1c4c23 > 23702-49-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 220.22282 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 N 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 2 1 0 4 7 1 0 7 8 2 0 7 9 1 0 M END > NC1=NC(CS1)C(=O)O > 2150-55-2 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 146.16764 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 I 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 9 11 1 0 11 12 2 0 11 13 1 0 M END > ON(=O)c1ccc(I)c(c1)N(=O)O > 709-49-9 > CCRIS > 1 > . > GUPTA,RL, SAINI,BHK AND JUNEJA,TR, NITROREDUCTASE INDEPENDENTMUTAGENICITY OF 1-HALOGENATED-2,4-DINITROBENZENES, MUTAT. RES. 381(1):41-47,1997 > 0 > 1 > 0 > 0 > 298.03524 > CV1 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 3.0464 3.5682 0.0000 N 0 0 2.4524 2.5256 0.0000 C 0 0 0.9517 2.3608 0.0000 N 0 0 0.6405 0.8968 0.0000 C 0 0 1.9399 0.1464 0.0000 C 0 0 1.9399 -1.3543 0.0000 C 0 0 0.6405 -2.0863 0.0000 C 0 0 -0.6588 -1.3543 0.0000 C 0 0 -1.9399 -2.0863 0.0000 N 0 0 -3.2576 -1.3543 0.0000 C 0 0 -3.2576 0.1464 0.0000 C 0 0 -1.9399 0.8968 0.0000 C 0 0 -0.6588 0.1464 0.0000 C 0 0 3.0746 1.1530 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 5 14 1 0 14 2 1 0 M END > Nc1nc2c(CCc3ncccc23)s1 > 115689-52-6 > CCRIS > 1 > . > KROPKO,ML, JAEN,JC, THEISS,JC, WOLD,S, CAPRATHE,BW AND WISE,LD,CHEMICAL PURITY AND MUTAGENICITY: CASE STUDY OF A DRUG IN DEVELOPMENT, MUTAT.RES. 281(4):233-238, 1992 > 0 > 1 > 0 > 1 > 203.26356 > CV2 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cccc(O)c1N > 2835-97-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 123.15246 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 1.0113 3.1720 0.0000 N 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 20 1 0 20 5 1 0 20 21 2 0 21 8 1 0 21 16 1 0 M END > Nc1ccc2ccc3cc4ccccc4c5ccc1c2c35 > 92758-43-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 267.32392 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -6.0400 0.9791 0.0000 O 0 0 -4.9998 1.5775 0.0000 N 0 0 -4.9984 2.7775 0.0000 O 0 0 -3.7006 0.8244 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 N 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 5.0356 1.5781 0.0000 N 0 0 5.0337 2.7781 0.0000 O 0 0 6.0760 0.9801 0.0000 O 0 0 -2.5225 -2.8202 0.0000 N 0 0 -3.5737 -3.3991 0.0000 O 0 0 -1.4959 -3.4415 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 7 1 0 15 16 2 0 16 4 1 0 12 17 1 0 17 18 2 0 17 19 1 0 6 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1cc(c2[nH]c3cnc(cc3c2c1)N(=O)O)N(=O)O > 142741-09-1 > CCRIS > 1 > . > SALVI,NA, CHOUGHULEY,ASU, SHETTY,TK AND BHATTACHARYA,RK,NITROPYRIDOINDOLES. FORMATION, CHARACTERIZATION AND MUTAGENICITY, TOXICOL.ENVIRON. CHEM. 34(2-4): 123-131, 1992 > 0 > 0 > 0 > 0 > 309.23493 > CV3 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 M END > OCCOCCOCCO > 112-27-6 > VITIC > 1 > TRIETHGLY > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 150.17295 > CV4 $$$$ SciTegic02060916132D 29 28 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 O 0 0 11.6999 0.7500 0.0000 P 0 0 11.6999 1.9500 0.0000 O 0 0 12.9999 0.0000 0.0000 O 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 C 0 0 10.3760 1.5169 0.0000 O 0 0 10.3772 3.0177 0.0000 C 0 0 9.0786 3.7700 0.0000 C 0 0 9.0798 5.2708 0.0000 C 0 0 7.7811 6.0231 0.0000 C 0 0 7.7823 7.5239 0.0000 C 0 0 6.4837 8.2762 0.0000 C 0 0 6.4849 9.7770 0.0000 C 0 0 5.4465 10.3785 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 10 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 M END > CCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC > 1806-54-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 434.6331 $$$$ SciTegic02060916132D 38 38 0 0 0 0 999 V2000 20.5393 -1.3161 0.0000 C 0 0 19.4989 -0.7183 0.0000 C 0 0 18.2002 -1.4705 0.0000 C 0 0 16.8989 -0.7228 0.0000 C 0 0 15.6002 -1.4751 0.0000 C 0 0 14.2989 -0.7273 0.0000 C 0 0 13.0002 -1.4796 0.0000 C 0 0 11.6990 -0.7319 0.0000 C 0 0 10.4003 -1.4841 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 C 0 0 6.4990 -0.7409 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 2.6024 -2.6977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9117 -8.2482 0.0000 C 0 0 -3.9148 -9.7490 0.0000 C 0 0 -5.2156 -10.4976 0.0000 C 0 0 -5.2187 -11.9984 0.0000 C 0 0 -6.5195 -12.7469 0.0000 C 0 0 -6.5226 -14.2478 0.0000 C 0 0 -7.8234 -14.9963 0.0000 C 0 0 -7.8265 -16.4971 0.0000 C 0 0 -9.1273 -17.2457 0.0000 C 0 0 -9.1298 -18.4457 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 1 0 37 38 1 0 M END > CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC > 119-06-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 530.82191 $$$$ SciTegic02060916132D 17 16 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 O 0 0 15.5999 0.0000 0.0000 N 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.2393 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 M END > CCCCCCCCCCCC(=O)NCCO > 142-78-9 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 243.38556 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -5.7658 -1.7188 0.0000 C 0 0 -4.7215 -2.3100 0.0000 C 0 0 -4.7117 -3.5099 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -0.5755 1.3064 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0128 -0.5061 0.0000 C 0 0 4.3433 1.4389 0.0000 C 0 0 4.3666 2.6386 0.0000 O 0 0 5.3709 0.8191 0.0000 O 0 0 -0.8205 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 9 1 0 15 16 1 0 15 17 1 0 17 18 2 0 17 19 1 0 10 20 1 0 20 6 1 0 20 21 1 0 21 22 1 0 22 4 1 0 M END > CC(C)C1=CC2=CCC3C(C)(CCCC3(C)C(=O)O)C2CC1 > 514-10-3 > CCRIS > 0 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 0 > 302.451 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 -5.3945 1.2000 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 2 1 0 19 6 1 0 18 20 1 0 20 8 1 0 20 21 2 0 21 11 1 0 21 15 1 0 M END > Cc1cccc2cc3ccc4cccc5ccc(c12)c3c45 > 63104-32-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 266.33585 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 M END > CNc1ccc(cc1)N=Nc2ccccc2 > 621-90-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 211.26242 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 2 1 0 9 10 1 0 8 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1cc(N)c(C)c(c1N)N(=O)O > 155379-83-2 > CCRIS > 1 > . > SHAHIN,MM, STRUCTURE-ACTIVITY RELATIONSHIPS WITHIN VARIOUS SERIES OFP-PHENYLENEDIAMINE DERIVATIVES, MUTAT. RES. 307(1):83-93, 1994 > 0 > 0 > 0 > 0 > 183.20772 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 2 0 13 7 1 0 M END > CN(C)C(=O)Nc1ccc(Cl)cc1 > 150-68-5 > VITIC > 0 > MONURON > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 198.64944 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 3.3458 3.2136 0.0000 O 0 0 2.3137 3.8257 0.0000 N 0 0 2.3280 5.0256 0.0000 O 0 0 1.0055 3.0900 0.0000 O 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 O 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 O 0 0 -0.2419 0.7054 0.0000 C 0 0 -0.9907 -3.0706 0.0000 O 0 0 -2.2915 -3.8191 0.0000 N 0 0 -2.2940 -5.0191 0.0000 O 0 0 -3.3297 -3.2173 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 5 1 0 12 8 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > ON(=O)OC1COC2C(COC12)ON(=O)O > NOCAS_M329 > EPA1 > 0 > ISOSORBDI > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 240.16808 > CV4 $$$$ SciTegic02060916132D 31 33 0 0 0 0 999 V2000 6.7393 -0.1356 0.0000 C 0 0 7.1149 1.0041 0.0000 C 0 0 6.1161 2.1242 0.0000 O 0 0 6.5859 3.5496 0.0000 C 0 0 7.7608 3.7938 0.0000 O 0 0 5.5870 4.6698 0.0000 C 0 0 6.0553 6.0958 0.0000 C 0 0 7.5241 6.4042 0.0000 C 0 0 7.9923 7.8301 0.0000 C 0 0 9.4598 8.1405 0.0000 C 0 0 9.9249 9.5665 0.0000 C 0 0 8.9224 10.6823 0.0000 C 0 0 7.4549 10.3721 0.0000 C 0 0 6.9898 8.9460 0.0000 C 0 0 4.1182 4.3614 0.0000 N 0 0 3.6500 2.9355 0.0000 C 0 0 4.4505 2.0415 0.0000 C 0 0 2.1812 2.6271 0.0000 C 0 0 1.3808 3.5211 0.0000 O 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 4.0872 0.0320 0.0000 C 0 0 4.6976 -1.0012 0.0000 O 0 0 4.6772 1.0770 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 6 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 21 1 0 26 27 1 0 27 28 1 0 28 20 1 0 28 29 1 0 29 30 2 0 29 31 1 0 M END > CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)O > 87679-37-6 > CCRIS > 0 > . > ARUGA,F, NAGASAWA,Y, TANAKA,R AND ISHIHARA,R, REVERSE MUTATION TEST OFTRANDOLAPRIL (RU44570) WITH BACTERIA, J. TOXICOL. SCI. 18(SUPPL. 1):177-181,1993 > 1 > 0 > 0 > 0 > TRAIN > 430.53715 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 4.9372 -1.3609 0.0000 Cl 0 0 3.8999 -0.7576 0.0000 C 0 0 3.9040 0.4424 0.0000 Cl 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 3.8915 -3.7585 0.0000 C 0 0 3.8864 -5.2585 0.0000 C 0 0 2.5847 -6.0040 0.0000 C 0 0 2.5806 -7.2040 0.0000 Cl 0 0 1.2883 -5.2495 0.0000 C 0 0 1.2935 -3.7495 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 > 72-54-8 > VITIC > 0 > DDD > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 320.0412 $$$$ SciTegic02060916132D 20 22 0 0 0 0 999 V2000 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 3.8982 -0.7550 0.0000 C 0 0 5.1971 -1.5054 0.0000 C 0 0 6.4964 -0.7559 0.0000 C 0 0 6.4970 0.7441 0.0000 C 0 0 5.1982 1.4946 0.0000 C 0 0 3.8989 0.7451 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 3.8934 -5.2570 0.0000 C 0 0 5.1924 -6.0070 0.0000 C 0 0 6.4915 -5.2571 0.0000 C 0 0 6.4915 -3.7571 0.0000 C 0 0 5.1925 -3.0070 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 3 1 0 2 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 1 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 15 1 0 M END > C(C(C1CCCCC1)C2CCCCC2)C3CCCCN3 > NOCAS_M431 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 277.4879 > CV2 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 Cl 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 2.3548 0.7651 0.0000 Cl 0 0 0.0000 1.2760 0.0000 C 0 0 0.0000 2.4760 0.0000 O 0 0 -1.2135 0.3943 0.0000 C 0 0 -1.4454 1.5717 0.0000 Cl 0 0 -2.0933 -0.4218 0.0000 Cl 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 10 2 1 0 10 11 2 0 M END > ClC1=C(Cl)C(=O)C(Cl)(Cl)C1=O > 15743-13-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 233.8643 > CV5 $$$$ SciTegic02060916132D 40 41 0 0 0 0 999 V2000 10.1394 -1.3343 0.0000 C 0 0 9.0990 -0.7364 0.0000 C 0 0 7.8003 -1.4887 0.0000 O 0 0 6.4990 -0.7409 0.0000 C 0 0 6.4969 0.4591 0.0000 O 0 0 5.2003 -1.4932 0.0000 C 0 0 3.8990 -0.7455 0.0000 N 0 0 2.6003 -1.4977 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.4987 3.7473 0.0000 N 0 0 -6.4990 5.2481 0.0000 N 0 0 -7.7984 5.9992 0.0000 C 0 0 -7.7986 7.5000 0.0000 C 0 0 -6.7593 8.0998 0.0000 O 0 0 -9.0980 8.2510 0.0000 O 0 0 -9.0983 9.7518 0.0000 C 0 0 -10.1372 10.3523 0.0000 C 0 0 -9.0967 5.2463 0.0000 C 0 0 -10.1369 5.8446 0.0000 O 0 0 -9.0948 3.7454 0.0000 O 0 0 -10.3931 2.9925 0.0000 C 0 0 -10.3916 1.7925 0.0000 C 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 Cl 0 0 -3.8967 0.7484 0.0000 C 0 0 5.1998 -2.9940 0.0000 C 0 0 6.2391 -3.5940 0.0000 O 0 0 3.9003 -3.7449 0.0000 O 0 0 3.8999 -5.2457 0.0000 C 0 0 2.8608 -5.8460 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 3 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 26 27 1 0 22 28 1 0 28 29 2 0 28 30 1 0 30 31 1 0 31 32 1 0 19 33 1 0 33 34 1 0 33 35 2 0 35 16 1 0 6 36 1 0 36 37 2 0 36 38 1 0 38 39 1 0 39 40 1 0 M END > CCOC(=O)C(=NNc1ccc(cc1Cl)c2ccc(NN=C(C(=O)OCC)C(=O)OCC)c(Cl)c2)C(=O)OCC > 103124-60-3 > CCRIS > 0 > . > DE FRANCE,BF, CARTER,MH AND JOSEPHY,PD, COMPARATIVE METABOLISM ANDMUTAGENICITY OF AZO AND HYDRAZONE DYES IN THE AMES TEST, FOOD CHEM. TOXICOL.24(2):165-169, 1986 > 0 > 0 > 0 > 0 > 595.42852 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 2 0 17 4 1 0 M END > CN(C)c1ccc(C=Cc2ccccc2)cc1 > 838-95-9 > CCRIS > 1 > . > SHORT-TERM TEST PROGRAM SPONSORED BY THE DIVISION OF CANCER BIOLOGY,NATIONAL CANCER INSTITUTE, MS. ELLEN ZAIKA, ASSISTANT PROJECT OFFICER , p.Y84 > 0 > 0 > 0 > 1 > 223.31288 > CV5 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.4553 -2.0031 0.0000 N 0 0 0.0000 2.7767 0.0000 C 0 0 0.6373 4.0430 0.0000 C 0 0 -0.8567 3.9090 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 2 1 0 6 7 1 0 4 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 M END > Cn1nc(cc1N)C2CC2 > 118430-74-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 137.18234 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8969 0.4545 0.0000 C 0 0 3.8990 -0.7455 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 5.2003 -1.4932 0.0000 C 0 0 6.2387 -0.8917 0.0000 O 0 0 5.2024 -2.6932 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 2 12 1 0 12 13 2 0 12 14 1 0 M END > CC(Oc1ccc(Cl)cc1C)C(=O)O > 7085-19-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 214.64554 > CV1 $$$$ SciTegic02060916132D 10 9 0 0 0 0 999 V2000 7.5431 2.8494 0.0000 C 0 0 6.5030 2.2508 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 7.7999 0.0000 0.0000 N 0 0 8.8394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 3 9 1 0 9 10 2 0 M END > CCN(CCCCO)N=O > 54897-62-0 > CCRIS > 1 > . > RINKUS,SJ AND LEGATOR,MS, CHEMICAL CHARACTERIZATION OF 465 KNOWN ORSUSPECTED CARCINOGENS AND THEIR CORRELATION WITH MUTAGENIC ACTIVITY IN THESALMONELLA TYPHIMURIUM SYSTEM, CANCER RES. 39:3289-3318, 19 79 & SUGIMURA,T,SATO,S, NAGAO,M, YAHAGI,T, MATSUSHIMA,T, SEINO,Y, TAKEUCHI,M AND KAWAC HI,T,OVERLAPPING OF CARCINOGENS AND MUTAGENS, IN: MAGEE,PN, TAKAYAMA,S, SUGIMURA,TAND MATSUSHIMA,T (EDS.), FUNDAM ENTALS IN CANCER PREVENTION, UNIVERSITY PARKPRESS, BALTIMORE, MARYLAND, 1976, PP. 191-215 > 0 > 1 > 0 > 1 > 146.18755 > CV3 $$$$ SciTegic02060916132D 22 23 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 1.5004 0.0000 S 0 0 -3.6378 0.9001 0.0000 O 0 0 -3.6383 2.0999 0.0000 O 0 0 -2.5998 3.0012 0.0000 N 0 0 -3.8995 3.7516 0.0000 C 0 0 -4.9385 3.1513 0.0000 O 0 0 -3.9005 5.2525 0.0000 N 0 0 -5.2002 6.0029 0.0000 C 0 0 -5.2034 7.5029 0.0000 C 0 0 -6.5039 8.2502 0.0000 C 0 0 -7.8014 7.4976 0.0000 C 0 0 -7.7984 5.9976 0.0000 C 0 0 -6.4978 5.2502 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 0 10 12 2 0 10 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 M END > CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC2CCCCC2 > 968-81-0 > VITIC > 0 > ACETOHEXA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 324.39529 $$$$ SciTegic02060916132D 24 29 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8944 2.2453 0.0000 O 0 0 -3.8971 0.7500 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -5.1962 -1.5000 0.0000 C 0 0 -5.1961 -3.0000 0.0000 C 0 0 -3.8971 -3.7500 0.0000 C 0 0 -2.5981 -3.0000 0.0000 C 0 0 -1.2990 -3.7500 0.0000 C 0 0 -1.2990 -5.2500 0.0000 C 0 0 0.0000 -6.0000 0.0000 C 0 0 1.2991 -5.2500 0.0000 C 0 0 1.2991 -3.7500 0.0000 C 0 0 0.0000 -3.0000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 4 1 0 22 23 1 0 23 7 1 0 23 24 2 0 24 11 1 0 24 15 1 0 M END > ON(=O)c1ccc2C3OC3c4cccc5c6ccccc6c1c2c45 > NOCAS_M203 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 315.32211 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 1.3497 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 3 0 M END > CCOC(=O)C(=C)C#N > 7085-85-0 > VITIC > 0 > POLYETCYA > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 125.12527 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.6177 5.8599 0.0000 O 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -4.0476 -2.9835 0.0000 C 0 0 -5.5150 -3.2942 0.0000 C 0 0 -6.2640 -1.9946 0.0000 C 0 0 -5.2594 -0.8807 0.0000 S 0 0 -7.7536 -1.8337 0.0000 N 0 0 -8.2392 -0.7364 0.0000 O 0 0 -8.4614 -2.8027 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 7 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 15 1 0 18 20 1 0 20 21 2 0 20 22 1 0 M END > OCCNc1nc(nc2ccccc12)c3ccc(s3)N(=O)O > 33389-36-5 > CCRIS > 1 > . > MCCANN,J, CHOI,E, YAMASAKI,E AND AMES,BN, DETECTION OF CARCINOGENS ASMUTAGENS IN THE SALMONELLA/MICROSOME TEST: ASSAY OF 300 CHEMICALS, PROC. NATL.ACAD. SCI. USA 72(12):5135-5139, 1975 > 0 > 1 > 0 > 0 > 318.35096 > CV3 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 N 0 0 -6.4990 0.7409 0.0000 C 0 0 -7.8003 1.4887 0.0000 C 0 0 -9.0994 0.7387 0.0000 C 0 0 -10.3984 1.4886 0.0000 C 0 0 -10.3985 2.9886 0.0000 C 0 0 -9.0995 3.7387 0.0000 C 0 0 -7.8004 2.9887 0.0000 C 0 0 -11.6967 3.7417 0.0000 N 0 0 -11.6950 4.9417 0.0000 O 0 0 -12.7370 3.1435 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 5 19 1 0 19 20 2 0 20 2 1 0 M END > Cc1ccc(NN=NCc2ccc(cc2)N(=O)O)cc1 > 60259-80-5 > CCRIS > 1 > . > AZUMA,S, KISHINO,S, KATAYAMA,S, AKAHORI,Y AND MATSUSHITA,H,MUTAGENICITY OF 12 HPLC LABELING REAGENTS FOR ANALYZING CARBOXYL COMPOUNDS,KANKYO KAGAKU 7(2):249-255, 1997 > 0 > 1 > 0 > 0 > 272.30244 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 1.5000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 1.3497 0.0000 C 0 0 6.5000 -0.4500 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 2 3 6 7 1 0 7 8 1 0 7 9 1 0 M END > CC(C)N=C=NC(C)C > 693-13-0 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 1 > 0 > 126.19946 > TRAIN $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 Cl 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc(C=Cc2ccc(Cl)cc2)cc1 > 7570-36-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 229.70478 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -1.2907 2.9981 0.0000 N 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5835 5.2544 0.0000 C 0 0 -3.8807 6.0076 0.0000 C 0 0 -5.1815 5.2608 0.0000 C 0 0 -5.1852 3.7608 0.0000 C 0 0 -3.8880 3.0076 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 1 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > N(c1ccccc1)c2cccc3ccccc23 > 90-30-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 219.28112 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 1.1470 -3.3397 0.0000 N 0 0 1.6332 -2.2426 0.0000 C 0 0 2.8264 -2.1154 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 N 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6306 -2.2444 0.0000 N 0 0 -2.3360 -3.2152 0.0000 N 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 4 2 0 8 9 1 0 9 10 3 0 M END > NC(=O)c1[nH]cnc1N#N > 24316-91-4 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 139.1154 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -3.3239 6.4673 0.0000 C 0 0 -1.8239 6.4583 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 3 1 0 12 7 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 M END > C(Oc1cccc2ccccc12)C3CO3 > 2461-42-9 > CCRIS > 1 > . > ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988 > 0 > 1 > 0 > 1 > 200.23318 > CV2 $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 0.0353 8.2403 0.0000 S 0 0 1.0714 7.6348 0.0000 O 0 0 0.0421 9.4403 0.0000 O 0 0 1.0778 8.8346 0.0000 O 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 5 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 14 1 0 24 19 1 0 M END > Cc1ccc(cc1S(=O)(=O)O)N=Nc2c(O)ccc3ccccc23 > 99007-32-6 > CCRIS > 0 > . > MIYAGOSHI,M, HAYAKAWA,Y, NAGATA,M AND NAGAYAMA,T, ANALYSIS OF THESUBSIDIARY DYES OF LITHOL RUBINE B AND THEIR MUTAGENICITIES, EISEI KAGAKU36(2):133-138, 1990 > 0 > 1 > 0 > 1 > 342.36906 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -0.3446 -2.7838 0.0000 O 0 0 0.0186 -1.6401 0.0000 C 0 0 -0.8574 -0.4287 0.0000 N 0 0 0.0186 0.7828 0.0000 C 0 0 1.3979 1.3979 0.0000 C 0 0 1.5656 2.8889 0.0000 C 0 0 0.3168 3.8022 0.0000 C 0 0 -1.0251 3.1871 0.0000 C 0 0 -1.1742 1.6588 0.0000 C 0 0 1.4351 0.3168 0.0000 C 0 0 2.4072 1.0204 0.0000 O 0 0 1.4351 -1.1556 0.0000 N 0 0 2.6555 -2.0253 0.0000 C 0 0 2.5134 -3.5194 0.0000 C 0 0 3.7357 -4.3903 0.0000 N 0 0 4.2868 -5.7007 0.0000 C 0 0 5.1546 -4.4772 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 4 1 0 4 10 1 0 10 11 2 0 10 12 1 0 12 2 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 15 1 0 M END > O=C1NC2(CCCCC2)C(=O)N1CCN3CC3 > 102234-07-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 237.29816 > CV5 $$$$ SciTegic02060916132D 17 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 1.2963 2.2453 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 N 0 0 -5.1962 3.0000 0.0000 C 0 0 -3.8971 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 6 1 0 15 10 1 0 7 16 1 0 16 2 1 0 16 17 1 0 M END > OC1C2OC2c3c(ccc4ncccc34)C1O > 119239-63-3 > CCRIS > 0 > . > KUMAR,S, SIKKA,HC, DUBEY,SK, CZECH,A, GEDDIE,N, WANG,CX AND LAVOIE,EJ,MUTAGENICITY AND TUMORIGENICITY OF DIHYDRODIOLS, DIOL EPOXIDES, AND OTHERDERIVATIVES OF BENZO[F]QUINOLINE AND BENZO[H]QUINOLINE, C ANCER RES. 49(1):20-24,1989 > 0 > 1 > 0 > 1 > 229.23134 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > OCC(O)CCl > NOCAS_M210 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 110.53947 $$$$ SciTegic02060916132D 30 32 0 0 0 0 999 V2000 -3.4903 6.0266 0.0000 C 0 0 -3.4918 4.8266 0.0000 C 0 0 -4.5320 4.2283 0.0000 C 0 0 -2.1936 4.0737 0.0000 C 0 0 -2.1955 2.5729 0.0000 C 0 0 -3.2357 1.9746 0.0000 O 0 0 -0.8972 1.8200 0.0000 O 0 0 -0.8991 0.3168 0.0000 C 0 0 -1.9610 -0.3168 0.0000 O 0 0 -1.9610 -1.8069 0.0000 C 0 0 -0.8991 -2.4662 0.0000 C 0 0 -0.8973 -3.9688 0.0000 C 0 0 -2.1957 -4.7217 0.0000 O 0 0 -2.1938 -6.2225 0.0000 C 0 0 -3.2319 -6.8245 0.0000 O 0 0 -1.1537 -6.8209 0.0000 C 0 0 0.1541 -1.8069 0.0000 C 0 0 2.2778 -1.8069 0.0000 C 0 0 2.2778 -0.3168 0.0000 C 0 0 3.5462 0.4880 0.0000 O 0 0 4.8773 -0.2053 0.0000 C 0 0 4.9290 -1.4041 0.0000 O 0 0 6.1438 0.6001 0.0000 C 0 0 7.4749 -0.0932 0.0000 C 0 0 8.4875 0.5507 0.0000 C 0 0 7.5266 -1.2921 0.0000 C 0 0 1.2074 0.3168 0.0000 C 0 0 2.2179 1.5071 0.0000 C 0 0 0.0000 1.5071 0.0000 O 0 0 0.1541 -0.3168 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 11 17 1 0 17 18 2 3 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 24 1 0 24 25 1 0 24 26 1 0 19 27 1 0 27 28 1 0 28 29 1 0 29 27 1 0 27 30 1 0 30 8 1 0 30 17 1 0 M END > CC(C)CC(=O)OC1OC=C(COC(=O)C)C2=CC(OC(=O)CC(C)C)C3(CO3)C12 > 18296-44-1 > EPA1 > 1 > VALTRATE > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 422.46879 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 11 12 1 0 M END > CC(=O)c1ccc(Cl)c(Cl)c1Cl > 13608-87-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 223.4837 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 3.7889 0.0269 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Cn1c(N)nc2ccccc12 > 1622-57-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 147.17716 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 8.0001 -1.0362 0.0000 O 0 0 7.1938 -1.9250 0.0000 C 0 0 7.4939 -3.4065 0.0000 C 0 0 6.2096 -4.1520 0.0000 O 0 0 5.0940 -3.1318 0.0000 C 0 0 4.5826 -4.2174 0.0000 O 0 0 5.6859 -1.7699 0.0000 C 0 0 4.5988 -0.7481 0.0000 O 0 0 3.2876 -1.5237 0.0000 C 0 0 2.3629 -1.1431 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.0326 -4.0685 0.0000 O 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 5 1 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 14 1 0 22 17 1 0 M END > OC1COC2(O)C1OC(=O)C2(O)Cc3c[nH]c4ccccc34 > 26676-89-1 > CCRIS > 0 > . > MUSK,SRR, PREOBRAZHENSKAYA,MN, BELITSKY,GA, KOROLEV,AM, LYTCHEVA,TA,KHITROVO, IA AND JOHNSON,IT, THE CLASTOGENIC AND MUTAGENIC EFFECTS OF ASCORBIGENAND 1'-METHYLASCORBIGEN, MUTAT. RES. 323(1-2):69-74, 1994 > 0 > 0 > 0 > 0 > 305.2827 > CV1 $$$$ SciTegic02060916132D 16 19 0 0 0 0 999 V2000 3.0570 0.6403 0.0000 C 0 0 2.1895 1.8383 0.0000 C 0 0 0.7849 1.3839 0.0000 C 0 0 -0.4751 2.1275 0.0000 C 0 0 -1.7557 1.3839 0.0000 C 0 0 -3.0570 2.1275 0.0000 C 0 0 -4.3376 1.3839 0.0000 C 0 0 -4.3376 0.0000 0.0000 C 0 0 -3.0570 -0.8262 0.0000 C 0 0 -1.7557 0.0000 0.0000 C 0 0 -0.4751 -0.8262 0.0000 C 0 0 -0.4338 -2.3134 0.0000 C 0 0 0.8262 -3.0570 0.0000 C 0 0 2.4993 -1.9623 0.0000 C 0 0 2.1895 -0.5370 0.0000 C 0 0 0.8056 0.0000 0.0000 C 0 0 1 2 2 3 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 1 1 0 15 16 2 0 16 3 1 0 16 11 1 0 M END > C1=Cc2cc3ccccc3c4cccc1c24 > 201-06-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 202.2506 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -3.6251 2.6919 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 6 1 0 10 11 2 0 11 3 1 0 M END > O=Cc1ccc2OCOc2c1 > 120-57-0 > VITIC > 0 > PIPERONAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 150.13143 > CV5 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 0.3014 -6.6857 0.0000 C 0 0 -0.7426 -6.0940 0.0000 O 0 0 -0.7554 -4.5938 0.0000 C 0 0 -2.0621 -3.8179 0.0000 C 0 0 -2.0621 -2.3275 0.0000 C 0 0 -0.7554 -1.5721 0.0000 C 0 0 0.5308 -2.3275 0.0000 C 0 0 0.5308 -3.8179 0.0000 C 0 0 1.8375 -1.5721 0.0000 C 0 0 2.8769 -2.1718 0.0000 O 0 0 1.8375 0.0000 0.0000 C 0 0 3.1442 0.6533 0.0000 N 0 0 3.1442 2.1642 0.0000 C 0 0 1.8375 2.9400 0.0000 C 0 0 0.5308 2.1642 0.0000 C 0 0 -0.7554 2.9400 0.0000 C 0 0 -2.0621 2.1642 0.0000 C 0 0 -3.5117 2.6133 0.0000 O 0 0 -4.3079 1.4700 0.0000 C 0 0 -3.5117 0.2042 0.0000 O 0 0 -2.0621 0.6533 0.0000 C 0 0 -0.7554 0.0000 0.0000 C 0 0 0.5308 0.6533 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 17 2 0 21 22 1 0 22 6 1 0 22 23 2 0 23 11 1 0 23 15 1 0 M END > COc1ccc2c(c1)C(=O)c3nccc4cc5OCOc5c2c34 > 23740-25-2 > EPA1 > 1 > LANUGINOS > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 305.28424 > CV2 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5951 3.0039 0.0000 N 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8934 5.2570 0.0000 C 0 0 -5.1924 6.0070 0.0000 C 0 0 -6.4915 5.2571 0.0000 C 0 0 -6.4915 3.7571 0.0000 N 0 0 -5.1925 3.0070 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 O 0 0 -1.5548 -3.6021 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 7 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 16 21 2 0 21 4 1 0 M END > CN(C)c1ccc(N=Nc2cccnc2)c(NC(=O)C)c1 > 59405-62-8 > CCRIS > 0 > . > SHAHIN,MM, MUTAGENICITY OF STRUCTURALLY RELATED PHENYLAZO-3-PYRIDINESIN SALMONELLA TYPHIMURIUM, CELL BIOL. TOXICOL. 9(1):33-47, 1993 > 1 > 0 > 0 > 1 > TRAIN > 283.32838 $$$$ SciTegic02060916132D 27 29 0 0 0 0 999 V2000 0.7325 -7.9222 0.0000 C 0 0 1.2322 -6.8312 0.0000 C 0 0 0.3638 -5.6071 0.0000 N 0 0 -1.1307 -5.7446 0.0000 C 0 0 -1.8240 -4.7651 0.0000 C 0 0 0.9888 -4.2426 0.0000 C 0 0 0.1203 -3.0186 0.0000 C 0 0 0.7442 -1.6517 0.0000 N 0 0 2.2325 -1.4158 0.0000 C 0 0 2.9416 -2.3838 0.0000 O 0 0 2.9404 0.0000 0.0000 C 0 0 2.2507 1.3976 0.0000 N 0 0 0.7805 1.6880 0.0000 C 0 0 0.2833 3.1040 0.0000 C 0 0 1.2700 4.2341 0.0000 C 0 0 0.7844 5.6533 0.0000 C 0 0 -0.6875 5.9424 0.0000 C 0 0 -1.6738 4.8122 0.0000 C 0 0 -1.1882 3.3930 0.0000 C 0 0 -1.9772 2.4889 0.0000 F 0 0 0.0000 0.7623 0.0000 C 0 0 -1.4884 1.5247 0.0000 C 0 0 -2.8315 0.7623 0.0000 C 0 0 -3.8685 1.3662 0.0000 Cl 0 0 -2.8315 -0.7623 0.0000 C 0 0 -1.4884 -1.5247 0.0000 C 0 0 0.0000 -0.7623 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 14 1 0 19 20 1 0 13 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 26 1 0 26 27 2 0 27 8 1 0 27 21 1 0 M END > CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13 > 1172-18-5 > VITIC > 0 > FLURAZEPA;FAZEPAHCL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 387.87822 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.4393 0.5997 0.0000 Br 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 M END > OC(=O)CCCCCCCBr > 17696-11-6 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 223.1075 > CV4 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 F 0 0 -2.5987 1.5004 0.0000 C 0 0 -2.6012 3.0004 0.0000 C 0 0 -3.9015 3.7484 0.0000 C 0 0 -5.1993 2.9963 0.0000 C 0 0 -6.2395 3.5946 0.0000 N 0 0 -5.1969 1.4963 0.0000 C 0 0 -6.2352 0.8946 0.0000 F 0 0 -3.8967 0.7484 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 14 16 2 0 16 9 1 0 M END > Nc1ccc(cc1F)c2ccc(N)c(F)c2 > 448-97-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 220.218 > CV1 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 O 0 0 -1.3070 -5.2502 0.0000 C 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6109 -7.4996 0.0000 C 0 0 -3.9099 -8.2497 0.0000 C 0 0 -3.9099 -9.7497 0.0000 C 0 0 -2.6109 -10.4997 0.0000 C 0 0 -1.3119 -9.7497 0.0000 C 0 0 -1.3118 -8.2497 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > Nc1ccccc1C(=O)OCCc2ccccc2 > 133-18-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 241.2851 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 -2.5978 2.7002 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -5.1981 1.4978 0.0000 O 0 0 -6.4967 0.7456 0.0000 C 0 0 -7.7984 1.4910 0.0000 C 0 0 -9.0949 0.7365 0.0000 C 0 0 -9.0897 -0.7635 0.0000 C 0 0 -7.7881 -1.5090 0.0000 C 0 0 -6.4916 -0.7545 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 3 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 2 1 0 25 14 2 0 M END > Nc1c(Oc2ccccc2)cc(O)c3C(=O)c4ccccc4C(=O)c13 > 17418-58-5 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 331.32151 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 -2.5563 9.4552 0.0000 C 0 0 -2.5634 8.2553 0.0000 C 0 0 -1.2688 7.4976 0.0000 C 0 0 -1.2777 5.9976 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.8757 6.0130 0.0000 C 0 0 -4.9185 5.4192 0.0000 C 0 0 -3.8669 7.5130 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 18 13 1 0 5 19 1 0 19 20 1 0 19 21 2 0 21 2 1 0 M END > Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1 > 3118-97-6 > EPA1 > 1 > SUDAN-2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 276.33243 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -1.7780 -5.3267 0.0000 O 0 0 -2.8131 -4.7196 0.0000 C 0 0 -2.8039 -3.2193 0.0000 C 0 0 -4.1021 -2.4405 0.0000 C 0 0 -5.4002 -3.2193 0.0000 C 0 0 -6.7243 -2.4405 0.0000 C 0 0 -6.7243 -0.9606 0.0000 C 0 0 -5.4002 0.0000 0.0000 C 0 0 -4.1021 -0.9606 0.0000 C 0 0 -2.8039 0.0000 0.0000 C 0 0 -2.8039 1.2462 0.0000 C 0 0 -1.4799 1.9731 0.0000 C 0 0 0.0000 1.2462 0.0000 C 0 0 1.0645 1.9731 0.0000 C 0 0 2.3626 1.2462 0.0000 C 0 0 2.3626 0.0000 0.0000 C 0 0 1.0645 -0.9606 0.0000 C 0 0 1.0645 -2.4405 0.0000 C 0 0 0.0000 -3.2193 0.0000 C 0 0 -1.4799 -2.4405 0.0000 C 0 0 -1.4799 -0.9606 0.0000 C 0 0 0.0000 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 3 1 0 20 21 1 0 21 10 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > OCc1c2ccccc2c3ccc4cccc5ccc1c3c45 > 21247-98-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 282.33526 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 1.4975 -3.0485 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 0.1872 0.3744 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -6.0802 -1.6113 0.0000 O 0 0 -3.7203 -1.8485 0.0000 C 0 0 -3.7393 -3.0483 0.0000 O 0 0 -2.4334 -1.0997 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 17 19 1 0 19 12 2 0 19 20 1 0 20 21 2 0 21 2 1 0 21 10 1 0 M END > Cc1cc2ccccc2c3cc4C=CC(O)C(O)c4cc13 > 98601-00-4 > CCRIS > 1 > . > MUSHTAQ,M, FU,PP, MILLER,DW AND YANG,SK, METABOLISM OF6-METHYLBENZ[A]ANTHRACENE BY RAT LIVER MICROSOMES AND MUTAGENICITY OFMETABOLITES, CANCER RES. 45(9): 4006-4014, 1985 > 0 > 1 > 0 > 1 > 276.32914 > CV4 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 N 0 0 -3.8968 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 N 0 0 1.2806 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 4.9360 -1.3500 0.0000 Cl 0 0 2.5978 -1.5002 0.0000 C 0 0 1.2806 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -4.9360 -1.3500 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 12 13 1 0 13 14 2 0 14 4 1 0 14 15 1 0 15 16 2 0 16 2 1 0 16 17 1 0 M END > Nc1cc2nc3ccc(Cl)cc3nc2cc1N > 4559-64-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 1 > TRAIN > 244.67966 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -8.8378 3.5932 0.0000 Cl 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 Cl 0 0 -5.2004 2.9933 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 5 9 1 0 9 10 2 3 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 2 0 18 11 1 0 M END > Clc1ccc(cc1Cl)N=Nc2ccc(Cl)c(Cl)c2 > 14047-09-7 > CCRIS > 0 > . > MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYP OXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988 > 0 > 0 > 0 > 1 > 320.00144 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -0.9991 2.7132 0.0000 N 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.0907 -2.3426 0.0000 Cl 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 S 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 2 0 9 10 1 0 10 11 1 0 11 2 1 0 11 6 2 0 M END > Nc1cccc2c(Cl)nsc12 > 148193-31-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 184.646 > CV1 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -5.2049 3.7560 0.0000 C 0 0 -5.8756 5.0094 0.0000 C 0 0 -6.6257 3.7104 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 6 1 0 11 12 2 0 12 3 1 0 1 13 1 0 13 14 1 0 14 15 1 0 15 13 1 0 M END > C(Oc1ccc2ccccc2c1)C3CO3 > 5234-06-0 > CCRIS > 1 > . > ROSMAN,LB, CHAKRABORTY,PK, MESSERLY,EA AND SINSHEIMER,JE, MUTAGENICITYOF AROMATIC GLYCIDYL ETHERS WITH SALMONELLA, MUTAT. RES. 206(1):115-125,1988 > 0 > 1 > 0 > 1 > 200.23318 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 1.3000 1.9500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 N 0 0 5.2000 -1.2000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.5394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 M END > CN(C)CCN(C)N=O > 23834-30-2 > CCRIS > 1 > . > LIJINSKY,W, KOVATCH,RM AND SAAVEDRA,JE, CARCINOGENESIS AND MUTAGENESISBY N- NITROSO COMPOUNDS HAVING A BASIC CENTER, CANCER LETT. 63(2):101-107,1992 > 0 > 1 > 0 > 1 > 131.17622 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.7428 -1.1993 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 10 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 8 1 0 6 15 2 0 15 2 1 0 M END > Cc1ccc2c(Cc3cc(C)ccc23)c1 > 2851-80-1 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 194.27165 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > COC(=O)c1ccccc1 > 93-58-3 > VITIC > 0 > MEBENZOAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 136.14792 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 F 0 0 -2.5984 -2.7004 0.0000 F 0 0 -3.6377 -2.1009 0.0000 F 0 0 3.8933 -3.7570 0.0000 N 0 0 3.8916 -4.9570 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 2 14 1 0 14 15 2 0 M END > CN(Cc1cccc(c1)C(F)(F)F)N=O > 98736-48-2 > CCRIS > 1 > . > SINGER,GM, ANDREWS,AW AND GUO,SM, QUANTITATIVE STRUCTURE-ACTIVITYRELATIONSHIP OF THE MUTAGENICITY OF SUBSTITUTED N-NITROSO-N-BENZYLMETHYLAMINES:POSSIBLE IMPLICATIONS FOR CARCINOGENICITY, J. MED. CHEM. 29(1):40-44,1986 > 0 > 1 > 0 > 1 > 218.17576 > CV2 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 2 0 9 2 1 0 9 10 1 0 M END > Clc1cccc(C=O)c1Cl > 6334-18-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 175.01206 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 O 0 0 -3.8969 -0.4545 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 2 0 13 4 1 0 M END > CCOc1ccc(NC(=O)N)cc1 > 150-69-6 > VITIC > 0 > DULCIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.20378 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 5 8 1 0 8 9 2 0 9 2 1 0 8 10 1 0 10 11 2 0 10 12 1 0 M END > Nc1ccc(CO)c(c1)N(=O)O > 22996-17-4 > CCRIS > 1 > . > MORI,M, MIYAHARA,T, MOTO-O,K, FUKUKAWA,M, KOZUKA,H, MIYAGOSHI,M ANDNAGAYAMA,T, MUTAGENICITY OF URINARY METABOLITES OF 2,4-DINITROTOLUENE TOSALMONELLA TYPHIMURIUM, CHEM. PHARM. BULL. 33(10):4556-4563, 1985 > 0 > 0 > 0 > 0 > 170.1659 > CV5 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > ON(C=O)c1ccc(Cl)c(Cl)c1 > 53950-62-2 > CCRIS > 0 > . > MCMILLAN,DC, SHADDOCK,JG, HEFLICH,RH, CASCIANO,DA AND HINSON,JA,EVALUATION OF PROPANIL AND ITS N-OXIDIZED DERIVATIVES FOR GENOTOXICITY IN THESALMONELLA TYPHIMURIUM REVERSION, CHINESE HAMSTER OVARY/HYP OXANTHINE GUANINEPHOSPHORIBOSYL TRANSFERASE, AND RAT HEPATOCYTE/DNA REPAIR ASSAYS, FUNDAM. APPL.TOXICOL. 11(3): 429-439, 1988 > 0 > 0 > 0 > 1 > 206.0261 > CV1 $$$$ SciTegic02060916132D 29 32 0 0 0 0 999 V2000 -7.5464 5.8370 0.0000 C 0 0 -6.5051 5.2406 0.0000 C 0 0 -6.4999 3.7406 0.0000 C 0 0 -5.1983 2.9951 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 N 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -3.9070 5.2496 0.0000 C 0 0 -5.2086 5.9951 0.0000 C 0 0 -2.6099 6.0045 0.0000 S 0 0 -1.5682 5.4088 0.0000 O 0 0 -2.6145 7.2045 0.0000 O 0 0 -1.5731 6.6086 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 21 23 1 0 23 7 1 0 23 12 2 0 5 24 1 0 24 25 2 0 25 2 1 0 24 26 1 0 26 27 2 0 26 28 2 0 26 29 1 0 M END > Cc1ccc(Nc2ccc(N)c3C(=O)c4ccccc4C(=O)c23)c(c1)S(=O)(=O)O > 4403-90-1 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > -1 > 0 > 0 > 408.42713 > CV1 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 O 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 3.0102 3.7799 0.0000 N 0 0 4.1792 4.0510 0.0000 O 0 0 2.1912 4.6569 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > Oc1ccc2ccc3ccc(c4ccc1c2c34)N(=O)O > 1732-29-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 265.26344 > CV4 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -2.9744 1.5101 0.0000 C 0 0 -2.9565 0.3102 0.0000 C 0 0 -4.1792 -0.4015 0.0000 C 0 0 -4.1792 -1.8432 0.0000 C 0 0 -5.2209 -2.4390 0.0000 O 0 0 -2.9382 -2.5732 0.0000 C 0 0 -1.6790 -1.8250 0.0000 C 0 0 -0.4197 -2.5550 0.0000 C 0 0 0.8212 -1.8067 0.0000 C 0 0 0.8030 -0.3650 0.0000 C 0 0 2.0440 0.3467 0.0000 C 0 0 4.5625 0.3285 0.0000 C 0 0 4.5625 1.8067 0.0000 C 0 0 3.3032 2.5367 0.0000 C 0 0 3.2968 3.7367 0.0000 O 0 0 2.0440 1.7885 0.0000 C 0 0 2.0413 2.9885 0.0000 C 0 0 0.8030 2.5185 0.0000 C 0 0 -0.4562 1.7885 0.0000 C 0 0 -0.4380 0.3285 0.0000 C 0 0 -1.6790 -0.3832 0.0000 C 0 0 -1.6930 0.8167 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 3 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 11 1 0 16 17 1 0 16 18 1 0 18 19 1 0 19 20 1 0 20 10 1 0 20 21 1 0 21 2 1 0 21 7 1 0 21 22 1 0 M END > CC1=CC(=O)C=C2CCC3C4CCC(=O)C4(C)CCC3C12C > 96301-34-7 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 298.41924 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.5974 -4.6579 0.0000 N 0 0 6.0699 -6.0824 0.0000 N 0 0 6.4476 -7.2214 0.0000 N 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -0.9991 2.7132 0.0000 Cl 0 0 -2.3155 0.7475 0.0000 N 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 N 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 3 0 2 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 11 1 0 M END > OC(CN=N#N)Cn1cnc2c(Cl)ncnc12 > 133762-83-1 > CCRIS > 1 > . > GICHNER,T, HOLY,A, SPASSOVA,M, VELEMINSKY,J AND GRUZ,P, THEMUTAGENICITY OF AZIDO DERIVATIVES OF MONOSACCHARIDES AND ALCOHOLS AND OFN-(3-AZIDO-2- HYDROXYPROPYL) DERIVATIVES OF PURINES AND PYRIMIDINES I NARABIDOPSIS THALIANA AND IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 6(1):55-58,1991 > 0 > 0 > 0 > 0 > 253.64841 > CV4 $$$$ SciTegic02060916132D 26 31 0 0 0 0 999 V2000 3.6025 -2.3525 0.0000 O 0 0 3.0179 -1.3045 0.0000 C 0 0 3.7773 0.0000 0.0000 C 0 0 5.2765 0.0000 0.0000 C 0 0 5.9774 1.2656 0.0000 C 0 0 5.2181 2.6285 0.0000 C 0 0 3.7189 2.5701 0.0000 C 0 0 2.9790 1.2851 0.0000 C 0 0 1.5187 1.2656 0.0000 C 0 0 0.7593 2.5701 0.0000 C 0 0 -0.7399 2.5701 0.0000 C 0 0 -1.4992 1.2656 0.0000 C 0 0 -2.9985 1.2851 0.0000 C 0 0 -3.5829 2.3331 0.0000 O 0 0 -3.7578 0.0195 0.0000 C 0 0 -5.2570 0.0195 0.0000 C 0 0 -5.9969 -1.2656 0.0000 C 0 0 -5.2570 -2.6090 0.0000 C 0 0 -3.7383 -2.6090 0.0000 C 0 0 -2.9985 -1.3045 0.0000 C 0 0 -1.4992 -1.2656 0.0000 C 0 0 -0.7788 -2.5896 0.0000 C 0 0 0.7593 -2.5896 0.0000 C 0 0 1.5187 -1.2656 0.0000 C 0 0 0.7593 0.0000 0.0000 C 0 0 -0.7399 0.0000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 2 1 0 24 25 1 0 25 9 1 0 25 26 2 0 26 12 1 0 26 21 1 0 M END > O=C1c2ccccc2c3ccc4C(=O)c5ccccc5c6ccc1c3c46 > 128-66-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 332.35087 > CV5 $$$$ SciTegic02060916132D 21 24 0 0 0 0 999 V2000 -1.0666 -3.0480 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -6.3552 1.0813 0.0000 C 0 0 -6.3966 2.2806 0.0000 O 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 N 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 6 9 2 0 9 10 1 0 10 3 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Cc1c2ccc(CO)cc2nc3c1ccc4ccccc34 > 160543-08-8 > CCRIS > 1 > . > YE,Y, SCHARPING,CE AND HOLDER,GM, THE HEPATIC METABOLISM OF TWOCARCINOGENIC DIMETHYLBENZ[C]ACRIDINES IN CONTROL AND INDUCED RATS: THEDISTRIBUTION AND THE MUTAGENICITY OF METABOLITES, CARCINOGENESIS 16 (4):787-793,1995 > 0 > 1 > 0 > 0 > 273.3285 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -2.5030 2.7388 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 N 0 0 -1.2274 -0.6045 0.0000 C 0 0 5.0387 1.5727 0.0000 N 0 0 6.0772 0.9715 0.0000 O 0 0 5.0406 2.7727 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 2 1 0 15 7 2 0 10 16 1 0 16 17 2 0 16 18 1 0 M END > Cc1ccc(C)c2c3cc(ccc3[nH]c12)N(=O)O > 133591-38-5 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 242.27316 > CV3 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -2.6024 2.6977 0.0000 O 0 0 -3.8990 0.7455 0.0000 N 0 0 -3.8939 -0.7546 0.0000 N 0 0 -5.1903 -1.5091 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -7.5385 1.3328 0.0000 Cl 0 0 -5.2007 1.4909 0.0000 C 0 0 -5.2049 2.6909 0.0000 O 0 0 -7.5291 -1.3672 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 6 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 17 11 1 0 17 18 2 0 14 19 1 0 M END > COc1ccc(cc1)C(=O)N2N=CC(=C(Cl)C2=O)Cl > 155164-68-4 > CCRIS > 0 > . > CARMELLINO,ML, MASSOLINI,G, PAGANI,G, ZANI,F AND LERI,G, FUNGICIDALAND GENOTOXIC ACTIVITY OF NEW SUBSTITUTED PYRIDAZINONES, FARMACO48(10):1427-1438, 1993 > 0 > 0 > 0 > 0 > 299.10951 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 6.3485 -1.2848 0.0000 C 0 0 5.3021 -0.6973 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 M END > CCC1OC1c2ccccc2 > 69140-51-8 > CCRIS > 0 > . > KRAEMER,A, PUDIL,J, FRANK,H, OESCH,F AND GLATT,H, SOME SUBSTRATES ANDINHIBITORS OF CYTOSOLIC EPOXIDE HYDROLASE INDUCE SISTER-CHROMATID EXCHANGES INMAMMALIAN CELLS, BUT DO NOT INDUCE GENE MUTATIONS IN SALMONELLA TYPHIMURIUM ANDV79 CELLS, MUTAT. RES. 290(2):165-174, 1993 > 0 > 0 > 0 > 1 > 148.20167 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 8 16 1 0 16 17 2 0 17 5 1 0 M END > CC(C)Oc1ccc(Nc2ccccc2)cc1 > 101-73-5 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 227.30158 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 2.8218 -2.1229 0.0000 O 0 0 1.6281 -2.2462 0.0000 N 0 0 1.1385 -3.3418 0.0000 O 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -0.0031 2.7742 0.0000 C 0 0 -1.3040 3.5228 0.0000 N 0 0 -1.3071 5.0236 0.0000 N 0 0 -2.5206 5.8834 0.0000 C 0 0 -2.0571 7.3100 0.0000 C 0 0 -0.5571 7.3100 0.0000 C 0 0 -0.0936 5.8834 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 9 1 0 6 14 2 0 14 15 1 0 15 4 2 0 M END > ON(=O)c1oc(C=Nn2cccn2)cc1 > 111070-55-4 > CCRIS > 1 > . > ALEJANDRE-DURAN,E, CLARAMUNT,RM, SANZ,D, VILAPLANA,MJ, MOLINA,P ANDPUEYO,C, STUDY ON THE MUTAGENICITY OF NIFURTIMOX AND EIGHT DERIVATIVES WITH THEL-ARABINOSE RESISTANCE TEST OF SALMONELLA TYPHIMURIUM, MUTAT. RES. 206(2):193-200, 1988 > 0 > 0 > 0 > 0 > 208.17412 > CV1 $$$$ SciTegic02060916132D 26 30 0 0 0 0 999 V2000 -0.9306 -3.6996 0.0000 O 0 0 -1.5300 -2.6600 0.0000 C 0 0 -3.0800 -2.6600 0.0000 C 0 0 -3.8500 -1.3300 0.0000 C 0 0 -5.0500 -1.3300 0.0000 O 0 0 -3.0800 0.0000 0.0000 C 0 0 -3.8500 1.3300 0.0000 C 0 0 -5.0500 1.3300 0.0000 O 0 0 -3.0800 2.6600 0.0000 C 0 0 -1.5300 2.6600 0.0000 C 0 0 -0.7600 1.3300 0.0000 C 0 0 0.7600 1.3300 0.0000 C 0 0 1.5300 2.6600 0.0000 C 0 0 3.0800 2.6600 0.0000 C 0 0 3.8500 1.3300 0.0000 C 0 0 5.0500 1.3300 0.0000 O 0 0 3.0800 0.0000 0.0000 C 0 0 3.8500 -1.3300 0.0000 C 0 0 5.0500 -1.3300 0.0000 O 0 0 3.0800 -2.6600 0.0000 C 0 0 1.5300 -2.6600 0.0000 C 0 0 0.7600 -1.3300 0.0000 C 0 0 1.5300 0.0000 0.0000 C 0 0 -0.7600 -1.3300 0.0000 C 0 0 -0.1606 -2.3696 0.0000 O 0 0 -1.5300 0.0000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 12 1 0 23 17 2 0 22 24 1 0 24 2 1 0 24 25 1 0 24 26 1 0 26 6 1 0 26 11 2 0 M END > OC1CC(=O)c2c(O)ccc3c4ccc(O)c5C(=O)CCC(c45)C1(O)c23 > NOCAS_M163 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 352.33743 > CV1 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -5.9626 -2.2555 0.0000 O 0 0 -4.9189 -2.8477 0.0000 N 0 0 -4.9102 -4.0477 0.0000 O 0 0 -3.6300 -2.0900 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 7 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 4 1 0 22 23 2 0 23 6 1 0 23 18 1 0 M END > ON(=O)C1=Cc2c3ccc4ccccc4c3cc5cccc1c25 > 107673-63-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 299.32272 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 1.5548 -3.6021 0.0000 O 0 0 2.5951 -3.0039 0.0000 C 0 0 3.6331 -3.6060 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 5 1 0 M END > OC(=O)Cc1ccc(O)c(O)c1 > 102-32-9 > EPA1 > 1 > DOPAC > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 168.14672 > CV4 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 5.1877 -7.2109 0.0000 O 0 0 5.1894 -6.0109 0.0000 N 0 0 3.8912 -5.2578 0.0000 C 0 0 2.8509 -5.8560 0.0000 O 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 M END > ONC(=O)CNC(=O)c1ccccc1 > 1499-54-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 194.18729 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 F 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 F 0 0 3.6394 0.5997 0.0000 Cl 0 0 1.3000 1.9500 0.0000 F 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 2 6 1 0 M END > FC(=C(F)Cl)F > 6792-33-2 > CCRIS > 0 > ACLAR > GODIN,CS, MYHR,C, LAWLOR,TE, YOUNG,RR AND MURLI,H, GENOTOXICITYASSESSMENT OF CHLOROTRIFLUOROETHYLENE TETRAMER ACID USING A BATTERY OF IN VITROAND IN VIVO/IN VITRO ASSAYS, ARMSTRONG AEROSPACE MEDICAL R ESEARCH LABORATORY,WRIGHT- PATTERSON AIR FORCE BASE, REPORT NO. AAMRL-TR-90-069, NTIS AD-A240492,1990 > 0 > 0 > 0 > 1 > 116.4696 > CV4 $$$$ SciTegic02060916132D 25 26 0 0 0 0 999 V2000 -3.6486 1.3517 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9091 -1.5019 0.0000 C 0 0 -3.9067 -3.0027 0.0000 S 0 0 -5.2049 -3.7560 0.0000 C 0 0 -5.2025 -5.2568 0.0000 C 0 0 -6.2404 -5.8591 0.0000 F 0 0 -4.1622 -5.8549 0.0000 F 0 0 -5.2001 -6.4568 0.0000 F 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 Cl 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 S 0 0 -0.2414 2.0691 0.0000 O 0 0 -2.3479 2.0756 0.0000 O 0 0 3.8926 1.4991 0.0000 S 0 0 4.9322 0.8997 0.0000 O 0 0 3.8923 2.6991 0.0000 O 0 0 4.9316 2.0996 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 7 10 1 0 3 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 14 16 2 0 16 17 1 0 17 18 2 0 18 12 1 0 18 19 1 0 19 2 1 0 19 20 2 0 19 21 2 0 16 22 1 0 22 23 2 0 22 24 2 0 22 25 1 0 M END > CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(cc2S1(=O)=O)S(=O)(=O)N > NOCAS_M567 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 439.88182 $$$$ SciTegic02060916132D 23 26 0 0 0 0 999 V2000 -6.2586 0.1953 0.0000 O 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 4.1100 -1.2500 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 2.1588 -3.6463 0.0000 N 0 0 1.4116 -4.5853 0.0000 O 0 0 3.3455 -3.8242 0.0000 O 0 0 -4.1100 1.2500 0.0000 C 0 0 -4.5563 2.3639 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 5 1 0 18 9 1 0 16 19 1 0 19 20 2 0 19 21 1 0 6 22 1 0 22 2 1 0 22 23 1 0 M END > OC1C=Cc2c(ccc3c4ccccc4c(cc23)N(=O)O)C1O > 91828-72-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 309.31599 > CV5 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 -0.0031 3.0008 0.0000 S 0 0 -1.3039 3.7494 0.0000 S 0 0 -1.3070 5.2502 0.0000 N 0 0 -2.6061 6.0003 0.0000 C 0 0 -2.6061 7.5003 0.0000 C 0 0 -1.3071 8.2503 0.0000 O 0 0 -0.0080 7.5003 0.0000 C 0 0 -0.0080 6.0003 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 1 1 0 3 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 9 1 0 M END > C1CN(CCO1)SSN2CCOCC2 > 103-34-4 > CCRIS > 0 > DR0008045 > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 236.35484 > CV1 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 3.6375 -0.9049 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CC(C)C(=O)N(O)c1ccc(Cl)cc1 > 14385-22-9 > CCRIS > 1 > . > WEI,CI, COHEN,MD, SWARTZ,DD, FERNANDO,SY AND CORBETT,MD, MUTAGENICITYOF SOME MONOAROMATIC HYDROXAMIC ACIDS, TOXICOL. LETT. 24(1):111-116,1985 > 0 > 0 > 0 > 1 > 213.66078 > CV5 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -3.6177 5.8599 0.0000 O 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -1.2907 2.9981 0.0000 N 0 0 0.0107 3.7458 0.0000 C 0 0 0.0149 5.2466 0.0000 C 0 0 1.0554 5.8443 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -3.9086 -1.5029 0.0000 C 0 0 -4.0476 -2.9835 0.0000 C 0 0 -5.5150 -3.2942 0.0000 C 0 0 -6.2640 -1.9946 0.0000 C 0 0 -5.2594 -0.8807 0.0000 S 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 10 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 18 1 0 M END > OCCN(CCO)c1nc(nc2ccccc12)c3cccs3 > 58139-47-2 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 315.39008 > CV4 $$$$ SciTegic02060916132D 25 28 0 0 0 0 999 V2000 1.9253 9.4751 0.0000 O 0 0 1.1370 8.5704 0.0000 C 0 0 1.6231 7.1505 0.0000 C 0 0 0.6372 6.0189 0.0000 N 0 0 1.1232 4.5990 0.0000 C 0 0 0.1373 3.4674 0.0000 C 0 0 0.6232 2.0476 0.0000 N 0 0 2.0921 1.7360 0.0000 C 0 0 2.8956 2.6273 0.0000 O 0 0 2.5595 0.2893 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 4.5403 -1.4244 0.0000 C 0 0 3.5610 -2.5149 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 0.0890 -0.4674 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 C 0 0 -1.0522 -2.5575 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 15 16 1 0 16 17 2 3 17 7 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 18 1 0 23 24 1 0 24 16 1 0 24 25 2 0 M END > OCCNCCN1C(=O)c2ccccc2C3=C1c4ccccc4C3=O > 148317-76-4 > CCRIS > 0 > ORACINE > MARHAN,J, MUTAGENICITY OF CYTOSTATIC DRUGS IN A BACTERIAL SYSTEM. I.AMES TEST, FOLIA MICROBIOL. 40(5):457-461, 1995 > 0 > 0 > 0 > 0 > 334.36851 > CV2 $$$$ SciTegic02060916132D 12 11 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 N 0 0 11.4393 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 3 11 12 2 0 M END > CCOC(=O)CNC(=O)C=N=N > 999-29-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 173.16983 > CV2 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -4.4670 -2.1497 0.0000 N 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 C 0 0 1.7503 -1.5498 0.0000 C 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 -2.1332 -2.2973 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 5 1 0 14 9 1 0 6 15 2 0 15 2 1 0 M END > Nc1ccc2c(ccc3ccccc23)c1 > 3366-65-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 193.24384 > CV5 $$$$ SciTegic02060916132D 13 16 0 0 0 0 999 V2000 0.6092 0.0290 0.0000 C 0 0 1.2910 1.2040 0.0000 C 0 0 2.6690 1.2040 0.0000 C 0 0 3.3508 0.0290 0.0000 O 0 0 2.6690 -1.1314 0.0000 C 0 0 1.2910 -1.1314 0.0000 C 0 0 0.5337 -2.4289 0.0000 O 0 0 -0.9671 -2.4226 0.0000 C 0 0 -1.6459 -1.2383 0.0000 C 0 0 -2.9918 -1.2381 0.0000 C 0 0 -3.6900 -2.4262 0.0000 C 0 0 -3.0349 -3.6019 0.0000 O 0 0 -1.6766 -3.6094 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 1 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 8 1 0 13 11 1 0 M END > C1CC2OC2C1OC3CCC4OC34 > 2386-90-5 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 1 > TRAIN > 182.21635 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 5 13 1 0 13 14 2 0 14 2 1 0 M END > Nc1ccc(Oc2ccccc2)cc1 > 139-59-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 185.22184 > CV2 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 N 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 N 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 8 13 1 0 13 14 1 0 14 5 1 0 M END > NCCCN1CCN(CCCN)CC1 > 7209-38-3 > CCRIS > 0 > . > JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER,JAPAN, MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THETOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AN D HEALTH LAW,1996 > 0 > 0 > 0 > 0 > 200.32436 > CV1 $$$$ SciTegic02060916132D 8 7 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.2394 0.5997 0.0000 C 0 0 5.2000 -1.2000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 6 8 1 0 M END > CCOC(=O)N(C)C > 687-48-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 117.14634 > CV1 $$$$ SciTegic02060916132D 6 6 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 S 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 2 1 0 M END > Cc1cccs1 > 554-14-3 > EPA1 > 0 > METHIOPH2 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 98.16614 > CV3 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 Si 0 0 2.3394 0.1503 0.0000 Cl 0 0 1.3000 1.9500 0.0000 Cl 0 0 1.3000 -0.4500 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 M END > Cl[Si](Cl)(Cl)Cl > 10026-04-7 > CCRIS > 0 > . > ISQUITH,A, MATHESON,D AND SLESINSKI,R, GENOTOXICITY STUDIES ONSELECTED ORGANOSILICON COMPOUNDS. IN VITRO ASSAYS, FOOD CHEM. TOXICOL.26(3):255-261, 1988 > 0 > -1 > 0 > 0 > 169.8975 > CV5 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 1 2 1 0 M END > CO > 67-56-1 > VITIC > 0 > METHANOL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > -1 > 0 > 0 > 32.04186 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 F 0 0 -2.5984 -2.7004 0.0000 F 0 0 -3.6377 -2.1009 0.0000 F 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 7 9 1 0 9 10 1 0 9 11 1 0 9 12 1 0 M END > Nc1ccc(Cl)c(c1)C(F)(F)F > 320-51-4 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 195.5695 > CV1 $$$$ SciTegic02060916132D 3 2 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.3394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 2 0 M END > CC=C > 115-07-1 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 42.07974 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.8990 0.7455 0.0000 C 0 0 -3.8969 -0.4545 0.0000 O 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.2387 0.8917 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 12 2 1 0 M END > Cc1ccc(NC(=O)CBr)cc1 > 5343-65-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 228.08579 > CV4 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 1.6729 -8.5142 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 3.3562 -7.2953 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 2 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > CC(C)NC(=O)C=Cc1oc(cc1)N(=O)O > 1951-56-0 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 226.22915 > CV5 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 N 0 0 -5.2003 1.4932 0.0000 C 0 0 -5.2024 2.6932 0.0000 O 0 0 -6.4990 0.7409 0.0000 C 0 0 -6.4969 -0.4591 0.0000 C 0 0 -7.5395 1.3388 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 O 0 0 -1.0432 -3.5994 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 6 14 1 0 14 15 2 0 15 3 1 0 15 16 1 0 16 17 1 0 M END > COc1ccc(CNC(=O)C(C)Br)cc1OC > 142713-65-3 > CCRIS > 1 > . > DOLZANI,L, TAMARO,M, LAGATOLLA,C, MONTI-BRAGADIN,C, CAVICCHIONI,G,MARCHETTI,P AND D'ANGELI,F, STRUCTURE-ACTIVITY RELATIONSHIP IN THE MUTAGENICEFFECT OF CHIRAL OR RACEMIC 2-BROMOPROPANAMIDES ON SALMONE LLA TYPHIMURIUM,ENVIRON. MOL. MUTAGEN. 19(4):311-315, 1992 > 0 > 0 > 0 > 1 > 302.16434 > CV1 $$$$ SciTegic02060916132D 21 25 0 0 0 0 999 V2000 5.6412 -1.4915 0.0000 O 0 0 4.9100 -0.5400 0.0000 C 0 0 5.4900 0.8300 0.0000 C 0 0 4.5400 2.0000 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 1 0 19 20 2 0 20 6 1 0 20 10 1 0 18 21 2 0 21 11 1 0 21 14 1 0 M END > Oc1cccc2c1ccc3c4C=Cc5cccc(cc23)c45 > 93673-39-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 268.30867 > CV4 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 5.2000 2.7000 0.0000 N 0 0 5.2000 1.5000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 2.6000 1.5000 0.0000 N 0 0 1.3000 0.7500 0.0000 N 0 0 0.2606 0.1503 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 1.3497 0.0000 O 0 0 6.5000 -0.4500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 2 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > NC(CN=N=N)C(=O)O > 108342-09-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 132.12122 > CV2 $$$$ SciTegic02060916132D 18 19 0 0 0 0 999 V2000 -4.9082 8.1170 0.0000 C 0 0 -3.8717 7.5123 0.0000 C 0 0 -3.8775 6.0115 0.0000 C 0 0 -2.5812 5.2552 0.0000 C 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.5395 5.8509 0.0000 C 0 0 -2.8300 8.1079 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 7 1 0 16 11 1 0 4 17 1 0 2 18 1 0 M END > CC(=CC(=NNc1nncc2ccccc12)C)C > 78859-43-5 > CCRIS > 1 > BUDRALAZI > KITAMURA,J, MORI,H, SUGIE,S AND KAWAI,K, GENETIC TOXICITY OF SEVERALANTIHYPERTENSIVE DRUGS POSSESSING A HYDRAZINE GROUP, RES. COMMUN. CHEM. PATHOL.PHARMACOL. 49(3):415-422, 1985 > 0 > 0 > 0 > 0 > 240.30363 > CV3 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 N 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 S 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.1394 0.1503 0.0000 Cl 0 0 3.9031 2.2508 0.0000 C 0 0 4.9431 2.8494 0.0000 O 0 0 2.8649 2.8526 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > CC(=O)NC(CSCCCl)C(=O)O > 58337-49-8 > CCRIS > 1 > . > HUMPHREYS,WG, KIM,DH, CMARIK,JL, SHIMADA,T AND GUENGERICH,FP,COMPARISON OF THE DNA-ALKYLATING PROPERTIES AND MUTAGENIC RESPONSES OF A SERIESOF S-(2-HALOETHYL)-SUBSTITUTED CYSTEINE AND GLUTATHIONE DERI VATIVES,BIOCHEMISTRY 29(45):10342-10350, 1990 > 0 > 0 > 0 > 1 > 225.69308 > CV2 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 -5.4191 2.5396 0.0000 O 0 0 -4.2466 2.7949 0.0000 N 0 0 -3.8818 3.9381 0.0000 O 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 5.0302 -0.0701 0.0000 N 0 0 5.8374 0.8178 0.0000 O 0 0 5.3959 -1.2130 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 10 1 0 19 14 1 0 13 20 1 0 20 21 2 0 20 22 1 0 M END > ON(=O)c1ccc2c(c1)c3ccc(c4cccc2c34)N(=O)O > 22506-53-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 296.27748 > CV4 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.1393 0.1503 0.0000 O 0 0 22.0998 1.9500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 M END > CCCCCCCCCCCCCCCCCC(=O)O > 4568-28-9 > VITIC > 0 > ALSTEARAT;CASTEARAT;CHOLINSTE;CHOLISSAL;CUSTEARAT;MGSTEARAT;DR9500288;NASTEARAT;STEARATE;STEARTROL;ZNSTEARAT > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 284.47724 $$$$ SciTegic02060916132D 20 21 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 S 0 0 -3.8990 0.7455 0.0000 S 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -5.2004 2.9933 0.0000 C 0 0 -9.0967 3.7462 0.0000 N 0 0 -9.0951 4.9462 0.0000 O 0 0 -10.1370 3.1480 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 13 16 1 0 16 17 2 0 16 18 1 0 7 19 1 0 19 20 2 0 20 4 1 0 M END > ON(=O)c1ccc(SSc2ccc(cc2)N(=O)O)cc1 > 100-32-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 312.36467 > CV2 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 1.1385 -3.3418 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 3 2 0 M END > CCc1occc1 > 3208-16-0 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 96.12712 > CV1 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 6.2253 -8.1139 0.0000 Cl 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 6.2297 -5.4127 0.0000 Cl 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 4.9336 -3.1588 0.0000 Cl 0 0 2.5951 -3.0039 0.0000 S 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 2.8509 -5.8560 0.0000 Cl 0 0 4.1470 -8.1099 0.0000 Cl 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 3 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 10 1 0 5 16 1 0 2 17 1 0 M END > ClC(=C(Cl)C(=C(Cl)SCc1ccccc1)Cl)Cl > 111959-96-7 > CCRIS > 1 > . > VAMVAKAS,S, DEKANT,W AND ANDERS,MW, MUTAGENICITY OF BENZYL S-HALOALKYLAND S-HALOALKENYL SULFIDES IN THE AMES TEST, BIOCHEM. PHARMACOL. 38(6):935-939,1989 > 0 > 0 > 0 > 0 > 348.50328 > CV5 $$$$ SciTegic02060916132D 21 22 0 0 0 0 999 V2000 4.9174 4.0966 0.0000 C 0 0 4.9307 5.2965 0.0000 C 0 0 5.9766 5.8847 0.0000 C 0 0 3.6398 6.0620 0.0000 C 0 0 2.6076 6.6741 0.0000 O 0 0 3.6578 7.5627 0.0000 C 0 0 2.6256 8.1748 0.0000 C 0 0 4.7037 8.1509 0.0000 O 0 0 2.3316 5.3264 0.0000 C 0 0 1.2995 5.9385 0.0000 O 0 0 2.3137 3.8257 0.0000 O 0 0 1.0055 3.0900 0.0000 C 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 C 0 0 0.2217 -0.7054 0.0000 N 0 0 -0.9876 -1.5720 0.0000 C 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -2.4279 1.7243 0.0000 O 0 0 -0.2419 0.7054 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 4 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 21 13 1 0 21 16 1 0 M END > CC(C)C(O)(C(C)O)C(=O)OCC1=CCN2CCC(O)C12 > 10285-07-1 > CCRIS > 0 > . > YAMANAKA,H NAGAO,M AND SUGIMURA,T, MUTAGENICITY OF PYRROLIZIDINEALKALOIDS IN THE SALMONELLA/MAMMALIAN-MICROSOME TEST, MUTAT. RES. 68(3):211-216,1979 > 0 > 1 > 0 > 0 > 299.3627 > CV5 $$$$ SciTegic02060916132D 28 32 0 0 0 0 999 V2000 -3.8873 7.5036 0.0000 N 0 0 -3.8958 6.0028 0.0000 C 0 0 -5.1976 5.2575 0.0000 C 0 0 -5.2030 3.7575 0.0000 C 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6050 3.7481 0.0000 C 0 0 -2.5995 5.2481 0.0000 C 0 0 -2.5838 8.2475 0.0000 C 0 0 -2.5728 9.7450 0.0000 C 0 0 -1.2520 10.4828 0.0000 C 0 0 0.0382 9.7236 0.0000 C 0 0 1.3407 10.4616 0.0000 C 0 0 2.6310 9.7024 0.0000 C 0 0 2.6188 8.2052 0.0000 C 0 0 1.3162 7.4672 0.0000 C 0 0 0.0260 8.2264 0.0000 C 0 0 -1.2765 7.4884 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 10 1 0 15 16 2 0 16 7 1 0 5 17 1 0 17 18 2 0 18 2 1 0 1 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 22 1 0 27 28 2 0 28 19 1 0 M END > N(c1ccc(Nc2ccc3ccccc3c2)cc1)c4ccc5ccccc5c4 > 93-46-9 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 1 > 0 > 0 > TRAIN > 360.4504 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 -1.3039 -3.7494 0.0000 C 0 0 -1.3070 -5.2502 0.0000 C 0 0 -1.3094 -6.4502 0.0000 N 0 0 -2.6023 -2.9967 0.0000 C 0 0 -3.6405 -2.3949 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 3 9 10 1 0 10 11 3 0 9 12 1 0 12 13 3 0 M END > Clc1ccccc1C=C(C#N)C#N > 2698-41-1 > EPA2 > 1 > CSGAS > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 1 > 0 > 188.6131 > TRAIN $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5987 1.5004 0.0000 C 0 0 -4.0195 1.4524 0.0000 O 0 0 -3.2716 2.7526 0.0000 C 0 0 -3.2550 4.2431 0.0000 C 0 0 -2.2088 4.8308 0.0000 O 0 0 -4.5456 5.0091 0.0000 C 0 0 -4.5310 6.5090 0.0000 C 0 0 -5.8226 7.2717 0.0000 C 0 0 -7.1289 6.5345 0.0000 C 0 0 -7.1437 5.0346 0.0000 C 0 0 -5.8520 4.2719 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 5 8 1 0 8 9 1 0 9 10 1 0 10 8 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > Brc1ccc(cc1)C2OC2C(=O)c3ccccc3 > 27730-00-3 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 1 > 303.15064 > CV5 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 -1.0761 -5.0822 0.0000 Cl 0 0 -0.0372 -4.4818 0.0000 C 0 0 -0.0368 -2.9810 0.0000 C 0 0 1.2626 -2.2300 0.0000 N 0 0 2.5609 -2.9829 0.0000 C 0 0 2.5589 -4.4838 0.0000 C 0 0 3.5970 -5.0858 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 P 0 0 2.3233 -0.1247 0.0000 O 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 8 1 0 M END > ClCCN(CCCl)P1(=O)NC(=O)CCO1 > 27046-19-1 > CCRIS > 1 > KETOCYCL4 > WINCKLER,K, OBE,G, MADLE,S AND NAU,H, MUTAGENIC ACTIVITIES OFCYCLOPHOSPHAMIDE (NSC-26271) AND ITS MAIN METABOLITES IN SALMONELLA TYPHIMURIUM,HUMAN PERIPHERAL LYMPHOCYTES AND CHINESE HAMSTER OVARY CELL S, MUTAT. RES.129(1):47-55, 1984 > 0 > 0 > 0 > 1 > 275.06948 > CV3 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6331 -3.6060 0.0000 Br 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 3.6375 -0.9049 0.0000 Br 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 5 1 0 M END > BrCC(Br)c1ccccc1 > 93-52-7 > CCRIS > 1 > . > ZOETEMELK,CEM, MOHN,GR, VAN DER GEN,A AND BREIMER,DD, 1,2-DIBROMOCOMPOUNDS. THEIR MUTAGENICITY IN SALMONELLA STRAINS DIFFERING IN GLUTATHIONECONTENT AND THEIR ALKYLATING POTENTIAL, BIOCHEM. PHARMACOL. 36(11):1829-1835,1987 > 0 > 1 > 0 > 1 > 263.95712 > CV2 $$$$ SciTegic02060916132D 29 31 0 0 0 0 999 V2000 7.2034 0.3875 0.0000 C 0 0 7.2034 -0.9863 0.0000 C 0 0 6.0234 -1.6732 0.0000 C 0 0 4.8258 -0.9863 0.0000 C 0 0 3.6281 -1.6732 0.0000 O 0 0 2.4305 -0.9863 0.0000 C 0 0 1.2329 -1.6732 0.0000 C 0 0 0.0000 -0.9863 0.0000 O 0 0 -1.1800 -1.6732 0.0000 C 0 0 -2.3777 -0.9863 0.0000 C 0 0 -3.5577 -1.6732 0.0000 O 0 0 -4.7729 -0.9863 0.0000 C 0 0 -5.9705 -1.6732 0.0000 C 0 0 -7.1682 -0.9863 0.0000 C 0 0 -7.1682 0.3875 0.0000 C 0 0 -5.9705 1.0920 0.0000 C 0 0 -4.7729 0.3875 0.0000 C 0 0 -3.5929 1.0743 0.0000 O 0 0 -4.1741 2.2896 0.0000 C 0 0 -2.5185 3.4520 0.0000 C 0 0 -1.3738 2.0782 0.0000 O 0 0 -1.1096 3.7338 0.0000 C 0 0 0.9687 3.7338 0.0000 C 0 0 1.3209 2.0254 0.0000 O 0 0 2.1839 3.5577 0.0000 C 0 0 4.0684 2.6594 0.0000 C 0 0 3.6281 1.0743 0.0000 O 0 0 4.8258 0.3875 0.0000 C 0 0 6.0234 1.0920 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 12 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 0 26 27 1 0 27 28 1 0 28 4 1 0 28 29 1 0 29 1 1 0 M END > C1CCC2OCCOCCOC3CCCCC3OCCOCCOCCOC2C1 > 17455-21-9 > CCRIS > 0 > . > ARENAZ,P, BITTICKS,L, PANNELL,K AND GARCIA,S, GENOTOXIC POTENTIAL OFCROWN ETHERS IN SALMONELLA TYPHIMURIUM, MUTAGENESIS 4(6), 437-8, 1989 > 0 > 0 > 0 > 0 > 416.54879 > CV4 $$$$ SciTegic02060916132D 21 21 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 1.0432 -3.5993 0.0000 O 0 0 -1.0351 -3.6026 0.0000 O 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6384 -0.9011 0.0000 C 0 0 -2.5984 -2.7004 0.0000 C 0 0 -3.6377 -2.1009 0.0000 C 0 0 -2.6003 1.4977 0.0000 N 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 2.5972 1.5031 0.0000 N 0 0 2.5955 2.7031 0.0000 O 0 0 3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 8 2 1 0 8 9 1 0 9 10 2 0 9 11 1 0 7 12 1 0 12 13 1 0 12 14 1 0 12 15 1 0 6 16 1 0 16 17 2 0 16 18 1 0 3 19 1 0 19 20 2 0 19 21 1 0 M END > Cc1c(c(C)c(c(c1N(=O)O)C(C)(C)C)N(=O)O)N(=O)O > 81-15-2 > CCRIS > 0 > . > NAIR,J, OHSHIMA,H, MALAVEILLE,C, FRIESEN,M, O'NEILL,IK, HAUTEFEUILLE,AAND BARTSCH,H, IDENTIFICATION, OCCURRENCE AND MUTAGENICITY IN SALMONELLATYPHIMURIUM OF TWO SYNTHETIC NITROARENES, MUSK AMBRETTE AN D MUSK XYLENE, ININDIAN CHEWING TOBACCO AND BETEL QUID, FOOD CHEM. TOXICOL. 24(1):27-31,1986 > 0 > 0 > 0 > 0 > 303.31163 > CV3 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 N 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 1 0 5 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 2 1 0 11 12 1 0 M END > Cc1c(C)c(N)c(C)c(C)c1N > 3102-87-2 > EPA1 > 0 > DIAMDUROL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 1 > TRAIN > 164.24743 $$$$ SciTegic02060916132D 5 5 0 0 0 0 999 V2000 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 N 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 N 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 1 1 0 M END > c1c[nH]cn1 > 288-32-4 > EPA1 > 0 > ACIZOLE;COBAZOLE;IMIDAZOLE;KP-418 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 68.07726 > CV2 $$$$ SciTegic02060916132D 21 23 0 0 0 0 999 V2000 2.3639 5.3834 0.0000 C 0 0 1.3270 5.9874 0.0000 C 0 0 1.3328 7.4874 0.0000 C 0 0 0.0367 8.2425 0.0000 C 0 0 -1.2652 7.4976 0.0000 C 0 0 -1.2711 5.9976 0.0000 C 0 0 0.0250 5.2424 0.0000 C 0 0 0.0161 3.7416 0.0000 N 0 0 -1.2876 2.9981 0.0000 S 0 0 -2.3234 3.6039 0.0000 O 0 0 -1.2810 4.1981 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 2 0 9 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 12 1 0 21 16 1 0 M END > Cc1ccccc1NS(=O)(=O)c2cccc3cccnc23 > 158729-20-5 > CCRIS > 0 > . > ZANI,F AND CARMELLINO,ML, ANTIMICROBIAL AND GENOTOXIC PROPERTIES OFQUINOLINE DERIVATIVES, BOLL. CHIM. FARM. 133(5):328-338, 1994 > 0 > 0 > 0 > 1 > 298.35956 > CV5 $$$$ SciTegic02060916132D 22 25 0 0 0 0 999 V2000 0.0024 -3.9168 0.0000 O 0 0 -1.0542 -3.3479 0.0000 C 0 0 -1.0997 -1.8485 0.0000 C 0 0 -2.4334 -1.0997 0.0000 C 0 0 -3.7203 -1.8485 0.0000 C 0 0 -5.0306 -1.0295 0.0000 C 0 0 -5.0306 0.3744 0.0000 C 0 0 -3.7203 1.1699 0.0000 C 0 0 -2.4334 0.4212 0.0000 C 0 0 -1.0997 1.1699 0.0000 C 0 0 -1.0607 2.6698 0.0000 C 0 0 -0.0066 3.2432 0.0000 O 0 0 0.1872 0.3744 0.0000 C 0 0 0.1872 -1.0295 0.0000 C 0 0 1.4975 -1.8485 0.0000 C 0 0 2.8078 -1.0295 0.0000 C 0 0 2.8078 0.3744 0.0000 C 0 0 4.0947 1.1231 0.0000 C 0 0 4.0947 2.6206 0.0000 C 0 0 2.8078 3.3928 0.0000 C 0 0 1.4975 2.6206 0.0000 C 0 0 1.4975 1.1231 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 4 1 0 9 10 2 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 2 0 14 3 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 13 1 0 22 17 1 0 M END > OCc1c2ccccc2c(CO)c3c1ccc4ccccc34 > 2564-65-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 288.33984 > CV4 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 C 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5951 -3.0039 0.0000 C 0 0 -3.6331 -3.6061 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 7 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 M END > COc1cccc(c1)C(=O)CBr > 5000-65-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 229.07056 > CV2 $$$$ SciTegic02060916132D 23 27 0 0 0 0 999 V2000 -5.5270 0.5841 0.0000 C 0 0 -4.3400 0.7600 0.0000 C 0 0 -3.7800 2.1600 0.0000 C 0 0 -2.2900 2.3700 0.0000 C 0 0 -1.3700 1.1800 0.0000 C 0 0 0.0800 1.3900 0.0000 C 0 0 1.0100 0.2000 0.0000 C 0 0 2.5000 0.4100 0.0000 C 0 0 3.0600 1.8000 0.0000 C 0 0 2.3232 2.7472 0.0000 O 0 0 4.5400 2.0000 0.0000 C 0 0 4.9820 3.1156 0.0000 O 0 0 5.4900 0.8300 0.0000 C 0 0 4.9100 -0.5400 0.0000 C 0 0 3.4200 -0.7500 0.0000 C 0 0 2.8500 -2.1400 0.0000 C 0 0 1.3700 -2.3400 0.0000 C 0 0 0.4400 -1.1500 0.0000 C 0 0 -1.0100 -1.3600 0.0000 C 0 0 -2.0400 -2.7400 0.0000 C 0 0 -3.6300 -2.0900 0.0000 C 0 0 -3.4200 -0.3900 0.0000 C 0 0 -1.9300 -0.1800 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 15 8 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 7 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 23 2 0 23 5 1 0 23 19 1 0 M END > Cc1ccc2cc3c4C(O)C(O)C=Cc4ccc3c5CCc1c25 > 68688-86-8 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 302.36641 $$$$ SciTegic02060916132D 15 16 0 0 0 0 999 V2000 -3.6288 3.1588 0.0000 C 0 0 -2.5870 3.7544 0.0000 C 0 0 -2.5824 4.9544 0.0000 O 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 3.6321 -1.3486 0.0000 F 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 11 13 2 0 13 14 1 0 14 15 2 0 15 5 1 0 15 9 1 0 M END > CC(=O)Nc1cccc2cc(F)cnc12 > 155014-06-5 > CCRIS > 1 > . > SAEKI,K, KAMIYA,M, SENGOKU,Y, TAKAHASHI,K AND KAWAZOE,Y, MUTAGENICITYOF FLUORINE-SUBSTITUTED AMINOQUINOLINES, HEN'IGENSEI SHIKEN 2(4):234-238,1993 > 0 > 1 > 0 > 0 > 204.20036 > CV5 $$$$ SciTegic02060916132D 16 17 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2003 1.4932 0.0000 C 0 0 -6.4994 0.7432 0.0000 C 0 0 -7.7985 1.4932 0.0000 C 0 0 -7.7985 2.9932 0.0000 C 0 0 -6.4995 3.7432 0.0000 C 0 0 -6.4995 4.9432 0.0000 N 0 0 -5.2004 2.9933 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 3 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 5 15 1 0 15 16 2 0 16 2 1 0 M END > Nc1ccc(C=Cc2cccc(N)c2)cc1 > 79305-82-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 210.27436 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 1.6729 -8.5142 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 3.3562 -7.2953 0.0000 C 0 0 1.2830 -6.2026 0.0000 O 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 2 0 11 14 1 0 14 15 2 0 14 16 1 0 M END > CC(C)OC(=O)C=Cc1oc(cc1)N(=O)O > 90147-21-0 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 227.21391 > CV4 $$$$ SciTegic02060916132D 13 14 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.6486 -1.3517 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 M END > OC1=CC(=O)C(=O)c2ccccc12 > 83-72-7 > VITIC > 1 > LANSONENA;LAWSONE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 1 > 174.15284 > CV2 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -1.3682 0.1092 0.0000 Cl 0 0 -0.4107 0.8325 0.0000 C 0 0 0.9718 0.2485 0.0000 C 0 0 2.1694 1.1531 0.0000 C 0 0 3.5459 0.5703 0.0000 N 0 0 2.5789 -0.5703 0.0000 C 0 0 3.7195 0.0000 0.0000 N 0 0 3.7195 1.5374 0.0000 C 0 0 4.8106 2.8516 0.0000 N 0 0 6.1000 2.2565 0.0000 C 0 0 6.1000 0.5703 0.0000 N 0 0 5.1825 -0.5703 0.0000 C 0 0 5.0089 0.0248 0.0000 C 0 0 3.5459 2.2565 0.0000 C 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 7 1 0 11 13 1 0 13 5 1 0 9 14 1 0 14 5 1 0 M END > ClC=CCN12CN3CN(CN(C3)C1)C2 > 4080-31-3 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 216.71108 > CV3 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.0432 -3.5994 0.0000 O 0 0 1.0351 -3.6026 0.0000 O 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.6387 0.8962 0.0000 O 0 0 -2.6024 2.6977 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Cc1ccc(cc1N(=O)O)C(=O)O > 96-98-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 183.16135 > CV5 $$$$ SciTegic02060916132D 38 42 0 0 0 0 999 V2000 3.0163 -2.1439 0.0000 C 0 0 2.5700 -1.0300 0.0000 C 0 0 1.6100 -2.2500 0.0000 C 0 0 0.0800 -2.0200 0.0000 C 0 0 -0.4500 -0.5900 0.0000 C 0 0 0.4500 0.5900 0.0000 C 0 0 0.0000 2.0200 0.0000 C 0 0 -1.6100 2.2500 0.0000 C 0 0 -2.5700 1.0300 0.0000 C 0 0 -4.1100 1.2500 0.0000 C 0 0 -5.0700 0.0300 0.0000 C 0 0 -4.4900 -1.3800 0.0000 C 0 0 -2.9600 -1.5900 0.0000 C 0 0 -1.9900 -0.3700 0.0000 C 0 0 -1.5465 -1.4850 0.0000 C 0 0 -6.5574 0.2265 0.0000 O 0 0 -7.4722 -0.9633 0.0000 C 0 0 -7.0137 -2.0723 0.0000 O 0 0 -8.9601 -0.7669 0.0000 C 0 0 -9.8749 -1.9567 0.0000 C 0 0 -11.3623 -1.7626 0.0000 C 0 0 -12.2742 -2.9536 0.0000 C 0 0 -11.6987 -4.3388 0.0000 C 0 0 -10.2113 -4.5330 0.0000 C 0 0 -9.2995 -3.3420 0.0000 C 0 0 -12.6086 -5.5324 0.0000 N 0 0 -12.0308 -6.9175 0.0000 C 0 0 -12.9407 -8.1110 0.0000 C 0 0 -12.4788 -9.2185 0.0000 Cl 0 0 -14.0976 -5.3437 0.0000 C 0 0 -15.0061 -6.5382 0.0000 C 0 0 -16.1966 -6.3874 0.0000 Cl 0 0 1.9900 0.3700 0.0000 C 0 0 2.9600 1.5900 0.0000 C 0 0 4.4900 1.3800 0.0000 C 0 0 5.0700 0.0000 0.0000 C 0 0 6.2601 -0.1538 0.0000 O 0 0 4.1100 -1.2500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 5 1 0 14 9 1 0 14 15 1 0 11 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 20 1 0 23 26 1 0 26 27 1 0 27 28 1 0 28 29 1 0 26 30 1 0 30 31 1 0 31 32 1 0 6 33 1 0 33 2 1 0 33 34 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 1 0 38 2 1 0 M END > CC12CCC3C(CCC4CC(CCC34C)OC(=O)Cc5ccc(cc5)N(CCCl)CCCl)C1CCC(=O)N2 > 43000-65-3 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 563.59866 > CV2 $$$$ SciTegic02060916132D 10 11 0 0 0 0 999 V2000 2.0907 -2.3426 0.0000 O 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 N 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 2 1 0 10 5 1 0 M END > On1nnc2ccccc12 > 2592-95-2 > EPA1 > 0 > DR9808199 > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 135.1234 > CV2 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Br 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Br 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Br 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Br 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 3 1 0 12 13 1 0 M END > CCc1c(Br)c(Br)c(Br)c(Br)c1Br > 85-22-3 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 500.64529 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 2 1 0 M END > O=C1C=CC(=O)C=C1 > 106-51-4 > VITIC > 0 > BENZOQUIN > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 108.09476 $$$$ SciTegic02060916132D 2 1 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 Cl 0 0 1 2 1 0 M END > ClCl > 7782-50-5 > EPA2 > 0 > CHLORINE > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > -1 > 0 > 0 > 70.906 > CV1 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 O 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Oc1cccc2ccccc12 > 90-15-3 > EPA3 > 0 > NAPHTHOLA > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 0 > 144.16991 > CV3 $$$$ SciTegic02060916132D 19 21 0 0 0 0 999 V2000 -4.9360 1.3500 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 O 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 C 0 0 0.0037 -2.7002 0.0000 O 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -2.5978 2.7002 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 4 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 6 1 0 17 18 2 0 18 2 1 0 18 19 1 0 M END > Cc1cc(O)c2C(=O)c3ccccc3C(=O)c2c1O > 2589-39-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 254.2375 > CV5 $$$$ SciTegic02060916132D 19 20 0 0 0 0 999 V2000 -4.6150 8.1324 0.0000 C 0 0 -3.5785 7.5278 0.0000 C 0 0 -2.5368 8.1235 0.0000 C 0 0 -3.5842 6.0270 0.0000 C 0 0 -2.2878 5.2708 0.0000 C 0 0 -1.2461 5.8665 0.0000 O 0 0 -2.2935 3.7700 0.0000 O 0 0 -0.9971 3.0138 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 O 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 3.3606 -2.8684 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 14 17 2 0 17 18 1 0 18 19 2 0 19 9 1 0 19 13 1 0 M END > CC(C)CC(=O)OCc1cocc2c(C=O)ccc12 > 67910-07-0 > EPA1 > 1 > HOMOBALDR > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 260.28513 > CV5 $$$$ SciTegic02060916132D 23 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 O 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 3.0000 0.0000 C 0 0 -1.2991 3.7500 0.0000 C 0 0 -2.5981 3.0000 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.5970 0.2893 0.0000 C 0 0 -2.8470 -1.0098 0.0000 C 0 0 -3.5955 -2.3080 0.0000 C 0 0 -5.0955 -2.3080 0.0000 C 0 0 -5.8456 -1.0089 0.0000 C 0 0 -7.3456 -1.0090 0.0000 C 0 0 -8.0956 0.2901 0.0000 C 0 0 -7.3456 1.5891 0.0000 C 0 0 -5.8456 1.5891 0.0000 C 0 0 -5.0956 0.2901 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -1.3857 -2.1963 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 10 1 0 19 14 1 0 11 20 1 0 20 21 1 0 21 22 1 0 22 2 1 0 22 20 1 0 20 23 1 0 23 5 1 0 23 9 2 0 M END > OC1C(O)c2cccc3c4c(ccc5ccccc45)C6(OC16)c23 > 151378-32-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 302.32335 > CV4 $$$$ SciTegic02060916132D 24 25 0 0 0 0 999 V2000 -10.1818 13.9172 0.0000 C 0 0 -10.1753 12.7172 0.0000 C 0 0 -8.8720 11.9729 0.0000 C 0 0 -8.8640 10.4721 0.0000 C 0 0 -7.5607 9.7279 0.0000 O 0 0 -7.5527 8.2271 0.0000 C 0 0 -6.2494 7.4828 0.0000 C 0 0 -6.2413 5.9820 0.0000 O 0 0 -4.9380 5.2378 0.0000 C 0 0 -4.9300 3.7369 0.0000 C 0 0 -3.6267 2.9927 0.0000 O 0 0 -3.6187 1.4919 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 0.2917 0.7475 0.0000 C 0 0 1.7138 1.2033 0.0000 O 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 -1.2033 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -3.6187 -1.4919 0.0000 C 0 0 -3.6267 -2.9927 0.0000 C 0 0 -4.6688 -3.5878 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 15 2 0 19 20 1 0 20 21 2 0 21 13 1 0 21 22 1 0 22 23 1 0 23 24 1 0 M END > CCCCOCCOCCOCc1cc2OCOc2cc1CCC > 51-03-6 > VITIC > 0 > PIPERONYL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 338.4385 $$$$ SciTegic02060916132D 26 28 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 P 0 0 -1.5548 -3.6021 0.0000 O 0 0 -3.8933 -3.7570 0.0000 O 0 0 -3.8912 -5.2578 0.0000 C 0 0 -5.1876 -6.0124 0.0000 C 0 0 -5.1824 -7.5124 0.0000 C 0 0 -3.8808 -8.2579 0.0000 C 0 0 -2.5843 -7.5034 0.0000 C 0 0 -1.5430 -8.0998 0.0000 C 0 0 -2.5895 -6.0034 0.0000 C 0 0 -1.2704 -2.2385 0.0000 O 0 0 0.0301 -2.9877 0.0000 C 0 0 1.3300 -2.2392 0.0000 C 0 0 2.6282 -2.9906 0.0000 C 0 0 2.6266 -4.4906 0.0000 C 0 0 1.3267 -5.2392 0.0000 C 0 0 1.3254 -6.4392 0.0000 C 0 0 0.0285 -4.4878 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 15 17 2 0 17 11 1 0 8 18 1 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 1 0 23 25 2 0 25 19 1 0 6 26 2 0 26 2 1 0 M END > Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc3cccc(C)c3)c1 > 563-04-2 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 368.3628 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Cl 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 Cl 0 0 2.6000 -1.5007 0.0000 C 0 0 1.5611 -2.1014 0.0000 Cl 0 0 2.6028 1.5300 0.0000 C 0 0 3.6428 2.1286 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 3 8 1 0 8 9 1 0 M END > ClCC(CCl)(CCl)CCl > 3228-99-7 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 209.92901 > CV5 $$$$ SciTegic02060916132D 19 22 0 0 0 0 999 V2000 3.9411 -3.6532 0.0000 O 0 0 3.5610 -2.5149 0.0000 C 0 0 4.5403 -1.4244 0.0000 C 0 0 4.0729 0.0000 0.0000 C 0 0 2.5595 0.2893 0.0000 C 0 0 2.0921 1.7360 0.0000 C 0 0 0.6232 2.0476 0.0000 C 0 0 -0.3338 0.9348 0.0000 C 0 0 -1.8473 0.9348 0.0000 C 0 0 -2.8710 2.0476 0.0000 C 0 0 -4.3400 1.7360 0.0000 C 0 0 -4.8073 0.2671 0.0000 C 0 0 -3.7613 -0.8235 0.0000 C 0 0 -2.2924 -0.4674 0.0000 C 0 0 -1.0683 -1.3576 0.0000 S 0 0 0.0890 -0.4674 0.0000 C 0 0 1.5802 -0.7790 0.0000 C 0 0 2.0921 -2.2256 0.0000 C 0 0 1.3075 -3.1336 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 9 1 0 14 15 1 0 15 16 1 0 16 8 1 0 16 17 2 0 17 5 1 0 17 18 1 0 18 2 1 0 18 19 1 0 M END > OC1C=Cc2ccc3c4ccccc4sc3c2C1O > 125847-45-2 > CCRIS > 0 > . > MISRA,B AND AMIN,S, SYNTHESIS AND MUTAGENICITY OF TRANS-DIHYDRODIOLMETABOLITES OF BENZO[B]NAPHTHO[2,1-D]THIOPHENE, CHEM. RES. TOXICOL. 3(2):93-97,1990 > 0 > 1 > 0 > 0 > 268.33028 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 3 1 0 M END > C=Cc1ccncc1 > 100-43-6 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 105.13718 > CV4 $$$$ SciTegic02060916132D 26 25 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 10.3999 -1.2000 0.0000 Cl 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 14.2999 1.9500 0.0000 Cl 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 16.8999 1.9500 0.0000 Cl 0 0 18.1999 0.0000 0.0000 C 0 0 18.1999 -1.2000 0.0000 Cl 0 0 19.4998 0.7500 0.0000 C 0 0 19.4998 1.9500 0.0000 Cl 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 22.0998 1.9500 0.0000 O 0 0 23.3998 0.0000 0.0000 O 0 0 24.4392 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 23 24 2 0 23 25 1 0 25 26 1 0 M END > CCCCCCCCC(Cl)CCC(Cl)CC(Cl)C(Cl)C(Cl)CC(=O)OC > 26638-28-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 1 > TRAIN > 470.72912 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 O 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 12 14 2 0 14 8 1 0 11 15 1 0 15 16 2 0 15 17 1 0 M END > COP(=O)(OC)Oc1ccc(c(C)c1)N(=O)O > 2255-17-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 263.18432 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -6.2404 5.8591 0.0000 C 0 0 -5.2025 5.2568 0.0000 C 0 0 -4.1622 5.8549 0.0000 C 0 0 -5.2049 3.7560 0.0000 N 0 0 -3.9067 3.0027 0.0000 C 0 0 -3.9091 1.5019 0.0000 C 0 0 -4.9494 0.9039 0.0000 O 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 11 1 0 16 17 2 0 17 8 1 0 M END > CC(C)NCC(O)c1ccc2ccccc2c1 > 51-02-5 > EPA2 > 0 > PRONETALO;PRONETHCL > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 0 > 0 > 0 > 0 > 229.31746 > CV4 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 5 7 1 0 7 8 1 0 8 2 1 0 M END > NC1CCC(N)CC1 > NOCAS_M504 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 114.18876 > CV4 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 -3.3560 1.3452 0.0000 N 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 N 0 0 -1.0028 -1.5132 0.0000 C 0 0 -0.9971 -3.0138 0.0000 N 0 0 -2.0337 -3.6184 0.0000 O 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 4 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 11 12 2 0 12 2 1 0 M END > Nc1nc(NO)c2[nH]cnc2n1 > 7269-57-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 166.14074 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -1.1105 -4.4061 0.0000 O 0 0 -2.1451 -3.7981 0.0000 N 0 0 -3.1887 -4.3905 0.0000 O 0 0 -2.1332 -2.2973 0.0000 C 0 0 -3.4277 -1.5498 0.0000 C 0 0 -3.4277 0.0000 0.0000 C 0 0 -2.1332 0.6928 0.0000 C 0 0 -0.8205 0.0000 0.0000 C 0 0 -0.8205 -1.5498 0.0000 C 0 0 0.4558 -2.2973 0.0000 O 0 0 1.7503 -1.5498 0.0000 C 0 0 2.7896 -2.1497 0.0000 O 0 0 1.7503 0.0000 0.0000 C 0 0 3.0631 0.6928 0.0000 C 0 0 3.0631 2.1879 0.0000 C 0 0 1.7503 2.9537 0.0000 C 0 0 0.4558 2.1879 0.0000 C 0 0 0.4558 0.6928 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 8 1 0 18 13 1 0 M END > ON(=O)c1cccc2c1OC(=O)c3ccccc23 > 51640-90-5 > CCRIS > 1 > . > WATANABE,T, KOHAN,MJ, WALSH,D, BALL,LM, DEMARINI,DM AND LEWTAS,J,MUTAGENICITY OF NITRODIBENZOPYRANONES IN THE SALMONELLA PLATE-INCORPORATION ANDMICROSUSPENSION ASSAYS, MUTAT. RES. 345(1,2):1-9, 1995 > 0 > 1 > 0 > 0 > 243.21486 > CV3 $$$$ SciTegic02060916132D 22 26 0 0 0 0 999 V2000 -0.5026 0.1838 0.0000 Cl 0 0 0.3700 -0.6400 0.0000 C 0 0 0.0151 -1.7863 0.0000 Cl 0 0 0.4200 0.4500 0.0000 C 0 0 -0.4002 1.3259 0.0000 Cl 0 0 4.2600 0.4600 0.0000 C 0 0 5.4218 0.1597 0.0000 Cl 0 0 2.3100 1.5800 0.0000 C 0 0 2.1177 2.7645 0.0000 Cl 0 0 3.3700 1.1700 0.0000 C 0 0 2.7557 2.2008 0.0000 Cl 0 0 4.5612 1.3154 0.0000 Cl 0 0 3.2800 0.0900 0.0000 C 0 0 4.2087 -0.6699 0.0000 Cl 0 0 2.1900 -0.1800 0.0000 C 0 0 1.0035 -0.0005 0.0000 Cl 0 0 1.4500 -1.0700 0.0000 C 0 0 1.0846 -2.2130 0.0000 Cl 0 0 2.9700 -1.3900 0.0000 C 0 0 3.6428 -2.3836 0.0000 Cl 0 0 1.5800 0.7100 0.0000 C 0 0 0.9476 1.7298 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 1 0 13 15 1 0 15 16 1 0 15 17 1 0 17 2 1 0 17 18 1 0 17 19 1 0 19 6 1 0 19 13 1 0 19 20 1 0 15 21 1 0 21 4 1 0 21 8 1 0 21 22 1 0 M END > ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C(Cl)(C1(Cl)C35Cl)C24Cl > 2385-85-5 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 0 > 0 > 0 > TRAIN > 545.543 $$$$ SciTegic02060916132D 11 10 0 0 0 0 999 V2000 2.6000 -1.2000 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 S 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 8.8394 0.5997 0.0000 O 0 0 7.7999 -1.2000 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 M END > NC(CS)C(=O)NCC(=O)O > 19246-18-5 > CCRIS > 1 > . > STARK,AA, ARAD,A, SISKINDOVICH,S, PAGANO,DA AND ZEIGER,E, EFFECT OF PHON MUTAGENESIS BY THIOLS IN SALMONELLA TYPHIMURIUM TA102, MUTAT. RES.224(1):89-94, 1989 > 0 > 0 > 0 > 0 > 178.2095 > CV3 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 N 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 O 0 0 5.2000 0.0000 0.0000 N 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CNC(=O)ONC(=O)C > 104671-59-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 132.11792 > CV3 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 5 9 1 0 9 10 2 0 9 11 1 0 M END > Cc1ccc(c(N)c1)N(=O)O > 578-46-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 0 > 0 > 154.16649 > CV3 $$$$ SciTegic02060916132D 22 27 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5981 1.5000 0.0000 C 0 0 -3.8971 0.7500 0.0000 C 0 0 -5.1962 1.5000 0.0000 C 0 0 -5.1962 3.0000 0.0000 C 0 0 -6.4952 3.7500 0.0000 C 0 0 -7.7943 2.9999 0.0000 C 0 0 -7.7943 1.4999 0.0000 C 0 0 -6.4952 0.7500 0.0000 C 0 0 -6.4952 -0.7500 0.0000 C 0 0 -6.4925 -2.2453 0.0000 N 0 0 -5.1961 -1.5000 0.0000 C 0 0 -3.8971 -0.7500 0.0000 C 0 0 -2.5981 -1.5000 0.0000 C 0 0 -2.0490 -2.9705 0.0000 C 0 0 -0.5490 -2.9705 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 14 1 0 16 17 1 0 17 7 1 0 17 18 2 0 18 19 1 0 19 20 1 0 20 21 1 0 21 2 1 0 21 22 2 0 22 5 1 0 22 18 1 0 M END > Cc1ccc2cc3c4ccccc4C5NC5c3c6CCc1c26 > 78400-41-6 > CCRIS > 1 > . > GLATT,H, LUDEWIG,G, PLATT,KL, WAECHTER,F, YONA,I, BEN-SHOSHAN,S,JERUSHALMY, P, BLUM,J AND OESCH,F, ARENE IMINES, A NEW CLASS OF EXCEPTIONALLYPOTENT MUTAGENS IN BACTERIAL AND MAMMALIAN CELLS, CANCER RE S. 45(6):2600-2607,1985 > 0 > 1 > 0 > 1 > 283.36637 > CV2 $$$$ SciTegic02060916132D 11 12 0 0 0 0 999 V2000 -1.2928 2.6973 0.0000 F 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 N 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 2 1 0 11 6 1 0 M END > Fc1ccnc2ccccc12 > 394-70-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 1 > 1 > 147.14904 > TRAIN $$$$ SciTegic02060916132D 24 26 0 0 0 0 999 V2000 -6.2488 8.0983 0.0000 C 0 0 -5.2087 7.4998 0.0000 C 0 0 -5.2057 5.9989 0.0000 N 0 0 -6.5026 5.2436 0.0000 C 0 0 -6.4988 4.0436 0.0000 C 0 0 -3.9048 5.2504 0.0000 C 0 0 -3.9017 3.7496 0.0000 C 0 0 -2.6009 3.0010 0.0000 N 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -2.5978 -2.7002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 S 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 0.0000 1.5002 0.0000 C 0 0 0.0037 2.7002 0.0000 O 0 0 -1.2989 0.7501 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 21 22 1 0 22 23 2 0 22 24 1 0 24 9 1 0 24 14 2 0 M END > CCN(CC)CCNc1ccc(C)c2Sc3ccccc3C(=O)c12 > 479-50-5 > EPA1 > 1 > LUCANTHON;LUCANTHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 340.48235 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cccc(C)c1O > 576-26-1 > VITIC > 0 > DIMEPHE26 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 122.1644 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 O 0 0 4.9394 0.1503 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 M END > COCOC > 109-87-5 > VITIC > 0 > METHYLAL > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 76.09442 $$$$ SciTegic02060916132D 35 38 0 0 0 0 999 V2000 11.4700 5.2835 0.0000 N 0 0 10.4373 5.8948 0.0000 C 0 0 9.1291 5.1593 0.0000 C 0 0 7.8375 5.9237 0.0000 C 0 0 6.5292 5.1883 0.0000 S 0 0 6.5159 3.9883 0.0000 O 0 0 7.5616 4.5766 0.0000 O 0 0 5.2377 5.9527 0.0000 N 0 0 3.9294 5.2172 0.0000 C 0 0 2.6375 5.9794 0.0000 C 0 0 1.3315 5.2417 0.0000 C 0 0 1.3173 3.7417 0.0000 C 0 0 0.0120 3.0009 0.0000 N 0 0 0.0000 1.5002 0.0000 C 0 0 -1.2989 0.7501 0.0000 C 0 0 -2.5978 1.5002 0.0000 C 0 0 -3.8968 0.7501 0.0000 C 0 0 -3.8968 -0.7501 0.0000 C 0 0 -2.5978 -1.5002 0.0000 C 0 0 -1.2989 -0.7501 0.0000 C 0 0 0.0000 -1.5002 0.0000 N 0 0 1.2806 -0.7501 0.0000 C 0 0 2.5978 -1.5002 0.0000 C 0 0 3.8968 -0.7501 0.0000 C 0 0 3.8968 0.7501 0.0000 C 0 0 2.5978 1.5002 0.0000 C 0 0 1.2806 0.7501 0.0000 C 0 0 5.1981 -1.4978 0.0000 N 0 0 6.4967 -0.7456 0.0000 N 0 0 7.5351 -0.1441 0.0000 N 0 0 -5.1950 -1.5032 0.0000 N 0 0 -5.1928 -3.0040 0.0000 N 0 0 -5.1911 -4.2040 0.0000 N 0 0 2.6093 2.9796 0.0000 C 0 0 3.9153 3.7173 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 2 0 5 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 15 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 14 1 0 27 22 1 0 24 28 1 0 28 29 2 3 29 30 3 0 18 31 1 0 31 32 2 3 32 33 3 0 12 34 1 0 34 35 2 0 35 9 1 0 M END > NCCCS(=O)(=O)Nc1ccc(Nc2c3ccc(cc3nc4cc(ccc24)N=N#N)N=N#N)cc1 > 145531-23-3 > CCRIS > 1 > . > IWAMOTO,Y, FERGUSON,LR, POGAI,HB, UZUHASHI,T, KURITA,A, YANGIHARA,YAND DENNY, WA, MUTAGENIC ACTIVITIES OF AZIDO ANALOGS OF AMSACRINE AND OTHER9-ANILINOACRIDINES IN SALMONELLA TYPHIMURIUM AND THEIR ENH ANCEMENT BYPHOTOIRRADIATION, MUTAT. RES. 280(4):233-244, 1992 > 0 > 1 > 0 > 0 > 488.525 > CV4 $$$$ SciTegic02060916132D 13 12 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 3.9000 1.9500 0.0000 O 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 N 0 0 7.7999 0.0000 0.0000 C 0 0 7.7999 -1.2000 0.0000 O 0 0 9.0999 0.7500 0.0000 C 0 0 9.0999 1.9500 0.0000 C 0 0 10.1391 1.3502 0.0000 C 0 0 10.1394 0.1503 0.0000 Br 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 M END > CCOC(=O)CNC(=O)C(C)(C)Br > 105427-04-1 > CCRIS > 0 > . > DOLZANI,L, TAMARO,M, MONTI-BRAGADIN,C, CAVICCHIONI,G, VECCHIATI,G ANDD'ANGELI,F, SELECTIVE MUTAGENIC ACTIVITY OF 2-BROMO-PROPANAMIDES ON SALMONELLATYPHIMURIUM, MUTAT. RES. 172(1):29-36, 1986 > 0 > 1 > 0 > 0 > 252.10565 > CV1 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 O 0 0 -1.2990 -0.7500 0.0000 N 0 0 0.0000 -1.5000 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Oc1ccc(O)nn1 > 123-33-1 > EPA2 > 0 > . > HELMA, C, CRAMER, T, KRAMER, S, AND DE RAEDT, L, DATA MINING AND MACHINE LEARNING TECHNIQUES FOR THE IDENTIFICATION OF MUTAGENICITY INDUCING SUBSTRUCTURES AND STRUCTURE ACTIVITY RELATIONSHIPS OF NONCO NGENERIC COMPOUNDS. J. CHEM. INF. COMPUT. SCI. 44: 1402-1411, 2004 > 1 > 0 > 0 > 0 > TRAIN > 112.08675 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 2 1 0 8 9 1 0 M END > Cc1cccc(N)c1C > 87-59-2 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 1 > 121.17964 > CV1 $$$$ SciTegic02060916132D 13 13 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -2.5972 -1.5031 0.0000 N 0 0 -2.5955 -2.7031 0.0000 O 0 0 -3.6375 -0.9049 0.0000 O 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -3.6375 0.9049 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 6 8 1 0 8 9 2 0 8 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > Oc1ccc(c(c1)N(=O)O)N(=O)O > 577-71-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 188.13812 > CV5 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -3.0008 0.0000 C 0 0 0.0000 -4.2008 0.0000 N 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 3 0 M END > Cc1ccccc1C#N > 529-19-1 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 117.14788 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 C 0 0 -3.8990 0.7455 0.0000 C 0 0 -4.9395 1.3433 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 6 10 1 0 10 11 2 0 11 3 1 0 M END > COc1ccc(CC=C)cc1 > 140-67-0 > VITIC > 0 > ESTRAGOLE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 148.20167 $$$$ SciTegic02060916132D 47 52 0 0 0 0 999 V2000 4.3122 3.0925 0.0000 C 0 0 3.2722 2.4940 0.0000 O 0 0 3.2691 0.9935 0.0000 C 0 0 4.5671 0.2243 0.0000 C 0 0 4.5671 -1.2660 0.0000 C 0 0 3.2691 -2.0191 0.0000 C 0 0 1.9711 -1.2660 0.0000 C 0 0 0.6891 -2.0191 0.0000 C 0 0 0.6923 -3.2191 0.0000 O 0 0 -0.6089 -1.2660 0.0000 C 0 0 -1.9070 -2.0191 0.0000 C 0 0 -1.9070 -3.2191 0.0000 O 0 0 -3.2050 -1.2660 0.0000 C 0 0 -4.5030 -2.0191 0.0000 C 0 0 -5.8010 -1.2660 0.0000 C 0 0 -6.8245 -0.6395 0.0000 O 0 0 -5.8010 0.2243 0.0000 C 0 0 -4.5030 0.9935 0.0000 C 0 0 -4.5061 2.4940 0.0000 O 0 0 -5.8069 3.2426 0.0000 C 0 0 -5.8122 4.7426 0.0000 C 0 0 -7.1138 5.4881 0.0000 C 0 0 -7.1180 6.6881 0.0000 N 0 0 -8.4102 4.7336 0.0000 C 0 0 -9.4515 5.3300 0.0000 O 0 0 -8.4050 3.2336 0.0000 C 0 0 -9.4422 2.6300 0.0000 C 0 0 -7.1034 2.4881 0.0000 O 0 0 -3.2050 0.2243 0.0000 C 0 0 -1.9070 0.9935 0.0000 C 0 0 -1.9070 2.1935 0.0000 O 0 0 -0.6089 0.2243 0.0000 C 0 0 0.6891 0.9935 0.0000 C 0 0 0.6923 2.1935 0.0000 O 0 0 1.9711 0.2243 0.0000 C 0 0 -5.7660 -2.7459 0.0000 C 0 0 -4.4674 -3.4983 0.0000 N 0 0 -4.4687 -4.9991 0.0000 N 0 0 -3.1701 -5.7515 0.0000 C 0 0 -2.1301 -5.1527 0.0000 O 0 0 -3.1714 -7.2523 0.0000 C 0 0 -1.8746 -8.0062 0.0000 C 0 0 -1.8789 -9.5062 0.0000 C 0 0 -3.1802 -10.2524 0.0000 C 0 0 -4.4770 -9.4986 0.0000 C 0 0 -4.4726 -7.9986 0.0000 C 0 0 -6.8060 -3.3447 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 24 26 1 0 26 27 1 0 26 28 1 0 28 20 1 0 18 29 1 0 29 13 2 0 29 30 1 0 30 31 1 0 30 32 2 0 32 10 1 0 32 33 1 0 33 34 2 0 33 35 1 0 35 3 1 0 35 7 2 0 15 36 1 0 36 37 2 3 37 38 1 0 38 39 1 0 39 40 2 0 39 41 1 0 41 42 2 0 42 43 1 0 43 44 2 0 44 45 1 0 45 46 2 0 46 41 1 0 36 47 1 0 M END > COc1cccc2C(=O)c3c(O)c4CC(O)(CC(OC5CC(N)C(O)C(C)O5)c4c(O)c3C(=O)c12)C(=NNC(=O)c6ccccc6)C > 54083-22-6 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > -1 > 0 > 1 > 645.6558 > CV1 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 -4.9082 8.1170 0.0000 C 0 0 -3.8717 7.5123 0.0000 C 0 0 -3.8775 6.0115 0.0000 O 0 0 -2.5812 5.2552 0.0000 C 0 0 -1.5395 5.8509 0.0000 O 0 0 -2.5870 3.7544 0.0000 N 0 0 -1.2907 2.9981 0.0000 N 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 N 0 0 -2.6111 -0.7486 0.0000 N 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 12 1 0 M END > CCOC(=O)NNc1nncc2ccccc12 > 3778-76-5 > EPA1 > 1 > KB-1;TODRALHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 232.23858 > CV4 $$$$ SciTegic02060916132D 17 17 0 0 0 0 999 V2000 1.9402 -11.1004 0.0000 C 0 0 2.4298 -10.0049 0.0000 C 0 0 1.5502 -8.7888 0.0000 C 0 0 2.1626 -7.4186 0.0000 C 0 0 1.2830 -6.2026 0.0000 N 0 0 1.8954 -4.8324 0.0000 C 0 0 3.0890 -4.7091 0.0000 O 0 0 1.0157 -3.6164 0.0000 C 0 0 1.6281 -2.2462 0.0000 C 0 0 0.7500 -1.0323 0.0000 C 0 0 1.2135 0.3943 0.0000 O 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -0.0031 2.7742 0.0000 N 0 0 -1.0432 3.3727 0.0000 O 0 0 1.0350 3.3761 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 3 9 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 2 0 12 15 1 0 15 16 2 0 15 17 1 0 M END > CCCCNC(=O)C=Cc1oc(cc1)N(=O)O > 91182-09-1 > CCRIS > 1 > . > STURDIK,E, ROSENBERG,M, STIBRANYI,L, BALAZ,S, CHRENO,O, EBRINGER,L,ILAVSKY, D AND VEGH,D, STRUCTURE-MUTAGENICITY RELATIONSHIPS OF5-NITRO-2-FURYLETHYLENES IN SALMONELLA TYPHIMURIUM TA98, CHEM.-BIOL. IN TERACT.53(1-2):145-153, 1985 > 0 > 0 > 0 > 0 > 240.25574 > CV1 $$$$ SciTegic02060916132D 29 33 0 0 0 0 999 V2000 3.2102 4.4621 0.0000 C 0 0 2.0406 4.1938 0.0000 C 0 0 1.2237 5.0728 0.0000 O 0 0 1.6003 2.7590 0.0000 O 0 0 2.5800 1.6500 0.0000 C 0 0 3.8900 0.9100 0.0000 C 0 0 3.8900 -0.5600 0.0000 C 0 0 1.2700 -0.5600 0.0000 C 0 0 0.0000 -1.3100 0.0000 C 0 0 0.0000 -2.7900 0.0000 C 0 0 -1.3200 -3.5400 0.0000 C 0 0 -1.3220 -4.7400 0.0000 Cl 0 0 -2.6300 -2.7900 0.0000 C 0 0 -3.9400 -3.5400 0.0000 C 0 0 -5.2400 -2.7900 0.0000 C 0 0 -6.2791 -3.3902 0.0000 O 0 0 -5.2400 -1.3100 0.0000 C 0 0 -5.1500 0.1400 0.0000 C 0 0 -3.9400 -0.5600 0.0000 C 0 0 -2.6300 -1.3100 0.0000 C 0 0 -2.6300 -0.1100 0.0000 C 0 0 -1.3200 -0.5600 0.0000 C 0 0 -1.3200 0.9100 0.0000 C 0 0 0.0000 1.6500 0.0000 C 0 0 1.2700 0.9100 0.0000 C 0 0 1.2780 2.1100 0.0000 C 0 0 3.8802 2.3574 0.0000 C 0 0 4.9197 1.7579 0.0000 O 0 0 3.8799 3.5574 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 3 11 12 1 0 11 13 1 0 13 14 2 3 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 0 19 17 1 0 19 20 1 0 20 13 1 0 20 21 1 0 20 22 1 0 22 9 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 5 1 0 25 8 1 0 25 26 1 0 5 27 1 0 27 28 2 0 27 29 1 0 M END > CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(=O)C > 427-51-0 > CCRIS > 0 > . > LANG,R AND REIMANN,R, STUDIES FOR A GENOTOXIC POTENTIAL OF SOMEENDOGENOUS AND EXOGENOUS SEX STEROIDS. I. COMMUNICATION: EXAMINATION FOR THEINDUCTION OF GENE MUTATIONS USING THE AMES SALMONELLA/MICROSO ME TEST AND THEHGPRT TEST IN V79 CELLS, ENVIRON. MOL. MUTAGEN. 21(3):272-304, 1993 > 0 > 0 > 0 > 0 > 416.93765 > CV3 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 O 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 2.6000 -1.2000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 1 0 M END > OCC(O)CO > 56-81-5 > VITIC > 0 > CAPMMCM90;DR0002026;GLYCEROBI;TAGAT-S;ZNMONOGLY > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 92.09381 > CV1 $$$$ SciTegic02060916132D 16 16 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 O 0 0 2.5951 -3.0039 0.0000 P 0 0 1.5548 -3.6021 0.0000 S 0 0 2.5903 -4.5339 0.0000 O 0 0 1.5495 -5.1312 0.0000 C 0 0 2.5973 -1.5031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 N 0 0 -2.5956 2.7031 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 3 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 11 14 1 0 14 15 1 0 14 16 2 0 16 8 1 0 M END > COP(=S)(OC)Oc1ccc(N=O)c(C)c1 > 99803-60-8 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 261.23464 > CV2 $$$$ SciTegic02060916132D 19 19 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.6375 0.8602 0.0000 C 0 0 -2.9474 2.3287 0.0000 O 0 0 -4.3738 2.7954 0.0000 C 0 0 -4.6837 4.2639 0.0000 C 0 0 -6.1102 4.7307 0.0000 C 0 0 -7.0033 3.9293 0.0000 C 0 0 -5.8629 3.5564 0.0000 C 0 0 -6.4201 6.1991 0.0000 N 0 0 -7.5606 6.5723 0.0000 O 0 0 -5.5269 7.0005 0.0000 O 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 N 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 5 16 1 0 16 2 1 0 16 17 1 0 17 18 2 3 18 19 1 0 M END > CN1C=CN(COCCC(C)(C)N(=O)O)C1C=NO > 128233-25-0 > CCRIS > 0 > . > SEBASTIAN,SE AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL-3-METHYL-1-[2-(3-METHYL-3-NITROBUTYLOXYMETHYL)]-IMIDAZOLIUM CHLORIDE (WR#255,737)IN THE AMES SALMONELLA/MAMMALIAN MICROSOME MUTAGE NICITY TEST, LETTERMAN ARMYINSTITUTE OF RESEARCH, LAIR-IR-361:TOXICOLOGYSER-206, MAY 1989 > 0 > 0 > 0 > 0 > 274.31677 > CV1 $$$$ SciTegic02060916132D 24 27 0 0 0 0 999 V2000 5.2880 0.5026 0.0000 O 0 0 5.3021 -0.6973 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.6003 1.4977 0.0000 O 0 0 -3.8990 0.7455 0.0000 C 0 0 -5.2007 1.4909 0.0000 C 0 0 -6.4972 0.7364 0.0000 C 0 0 -6.4920 -0.7636 0.0000 C 0 0 -5.1903 -1.5091 0.0000 C 0 0 -3.8939 -0.7546 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.6108 -1.4320 0.0000 C 0 0 7.9025 -0.6694 0.0000 C 0 0 9.2088 -1.4066 0.0000 C 0 0 9.2235 -2.9065 0.0000 C 0 0 7.9319 -3.6692 0.0000 C 0 0 6.6256 -2.9320 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 11 1 0 9 17 1 0 17 18 2 0 18 6 1 0 2 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 19 1 0 M END > O=C(C1OC1c2ccc(Oc3ccccc3)cc2)c4ccccc4 > 86711-50-4 > CCRIS > 0 > . > RASHID,KA, MULLIN,CA AND MUMMA,RO, STRUCTURE-MUTAGENICITYRELATIONSHIPS OF CHALCONES AND THEIR OXIDES IN THE SALMONELLA ASSAY, MUTAT. RES.169(3):71-79, 1986 > 0 > 0 > 0 > 1 > 316.34994 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.8916 -4.9570 0.0000 C 0 0 3.8933 -3.7570 0.0000 N 0 0 4.9336 -3.1588 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 6 1 0 M END > CN(C)N=Nc1ccc(Cl)cc1 > 7203-90-9 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 183.63809 > CV4 $$$$ SciTegic02060916132D 20 19 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 C 0 0 19.4998 0.7500 0.0000 C 0 0 20.7998 0.0000 0.0000 C 0 0 22.0998 0.7500 0.0000 C 0 0 23.3998 0.0000 0.0000 C 0 0 24.4392 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 M END > CCCCCCCCCCCCCCCCCCCC > 112-95-8 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 282.54748 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 C 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 9 10 1 0 M END > OC(=O)c1ccccc1Cl > 118-91-2 > VITIC > 0 > DR9802146 > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 156.5664 $$$$ SciTegic02060916132D 32 34 0 0 0 0 999 V2000 4.4036 -6.9761 0.0000 C 0 0 3.9195 -5.8781 0.0000 N 0 0 2.7265 -5.7487 0.0000 C 0 0 4.8054 -4.6666 0.0000 C 0 0 5.9984 -4.7960 0.0000 O 0 0 4.2010 -3.2956 0.0000 C 0 0 4.9531 -1.9978 0.0000 N 0 0 3.9511 -0.8815 0.0000 C 0 0 4.2567 0.5852 0.0000 C 0 0 5.6819 1.0557 0.0000 N 0 0 5.9880 2.5249 0.0000 C 0 0 5.0927 3.3240 0.0000 O 0 0 7.4132 2.9954 0.0000 C 0 0 7.6579 4.1702 0.0000 N 0 0 2.5987 -1.5004 0.0000 N 0 0 2.7343 -2.9815 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 C 0 0 1.0351 -3.6026 0.0000 O 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.6004 -2.9949 0.0000 C 0 0 -3.9021 -3.7405 0.0000 C 0 0 -3.9072 -5.2404 0.0000 C 0 0 -2.6108 -5.9949 0.0000 C 0 0 -1.3092 -5.2494 0.0000 C 0 0 -0.2720 -5.8530 0.0000 Cl 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 8 15 1 0 15 16 1 0 16 6 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 20 22 1 0 22 23 2 0 23 17 1 0 23 24 1 0 24 25 2 0 24 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 26 1 0 31 32 1 0 M END > CN(C)C(=O)c1nc(CNC(=O)CN)n(n1)c2ccc(Cl)cc2C(=O)c3ccccc3Cl > 85815-37-8 > EPA1 > 0 > 450191-S;RILMAZHCL > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 475.3279 > CV5 $$$$ SciTegic02060916132D 16 15 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.7999 0.0000 0.0000 C 0 0 9.0999 0.7500 0.0000 C 0 0 10.3999 0.0000 0.0000 C 0 0 11.6999 0.7500 0.0000 C 0 0 12.9999 0.0000 0.0000 C 0 0 14.2999 0.7500 0.0000 C 0 0 15.5999 0.0000 0.0000 C 0 0 16.8999 0.7500 0.0000 C 0 0 18.1999 0.0000 0.0000 O 0 0 19.2393 0.5997 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 2 3 8 9 1 0 9 10 2 3 10 11 1 0 11 12 2 3 12 13 1 0 13 14 2 3 14 15 1 0 15 16 1 0 M END > CCCCC=CC=CC=CC=CC=COC > 115091-98-0 > CCRIS > 1 > . > PETERS,JH, RICCIO,ES, STEWART,KR AND REIST,EJ, MUTAGENIC ACTIVITIES OFFECAPENTAENE DERIVATIVES > 0 > 0 > 0 > 1 > 218.33458 > CV5 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 C 0 0 5.2000 0.0000 0.0000 O 0 0 6.5000 0.7500 0.0000 S 0 0 7.5394 0.1503 0.0000 O 0 0 6.5000 1.9500 0.0000 O 0 0 7.5391 1.3502 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 2 0 6 9 1 0 M END > CCCCOS(=O)(=O)C > 1912-32-9 > CCRIS > 1 > BUTYLMESI > GLOWIENKE,S, FRIAUFF,W, ALLMENDINGER,T, MARTUS,HJ, SUTER,W ANDMUELLER,L, STRUCTURE-ACTIVITY CONSIDERATIONS AND IN VITRO APPROACHES TO ASSESSTHE GENOTOXICTY OF 19 METHANE-, BENZENE- AND TOLUENESULFONIC ACID ESTERS, MUTAT.RES. 581(1-2):23-34, 2005 > 0 > 0 > 0 > 1 > 152.21197 > CV5 $$$$ SciTegic02060916132D 15 17 0 0 0 0 999 V2000 -3.8405 2.1853 0.0000 O 0 0 -3.8385 0.9853 0.0000 N 0 0 -4.8770 0.3840 0.0000 O 0 0 -2.5371 0.2373 0.0000 C 0 0 -2.5371 -1.2229 0.0000 C 0 0 -1.2594 -1.9530 0.0000 C 0 0 0.0000 -1.2229 0.0000 C 0 0 1.2777 -1.9530 0.0000 C 0 0 2.5553 -1.2229 0.0000 C 0 0 2.5553 0.2373 0.0000 C 0 0 1.2777 0.9674 0.0000 C 0 0 0.8944 2.4276 0.0000 C 0 0 -0.9674 2.4458 0.0000 C 0 0 -1.2594 0.9674 0.0000 C 0 0 0.0000 0.2373 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 1 0 14 4 1 0 14 15 2 0 15 7 1 0 15 11 1 0 M END > ON(=O)c1ccc2cccc3CCc1c23 > 3807-77-0 > CCRIS > 1 > . > VANCE,WA AND LEVIN,DE, STRUCTURAL FEATURES OF NITROAROMATICS THATDETERMINE MUTAGENIC ACTIVITY IN SALMONELLA TYPHIMURIUM, ENVIRON. MUTAGEN.6(6):797-811, 1984 > 0 > 0 > 0 > 0 > 201.22124 > CV5 $$$$ SciTegic02060916132D 7 7 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 M END > Nc1ccccc1 > 142-04-1 > VITIC > 0 > ANILINE > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 93.12648 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -6.0444 0.6398 0.0000 O 0 0 -5.0292 0.0000 0.0000 C 0 0 -5.0292 -1.5806 0.0000 C 0 0 -3.7072 -2.3278 0.0000 C 0 0 -2.4140 -1.5806 0.0000 C 0 0 -1.0921 -2.3278 0.0000 C 0 0 -1.0744 -3.5277 0.0000 O 0 0 0.1437 -1.5806 0.0000 C 0 0 1.4657 -2.3278 0.0000 C 0 0 2.8164 -1.5806 0.0000 C 0 0 2.7876 0.0000 0.0000 C 0 0 1.4657 0.6322 0.0000 C 0 0 1.4657 2.1266 0.0000 C 0 0 2.5021 2.7314 0.0000 O 0 0 0.1437 2.8738 0.0000 C 0 0 -1.0921 2.1266 0.0000 C 0 0 -1.0921 0.6322 0.0000 C 0 0 -2.4140 0.0000 0.0000 C 0 0 -3.7072 0.6322 0.0000 C 0 0 0.1437 0.0000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 5 1 0 18 19 2 0 19 2 1 0 17 20 2 0 20 8 1 0 20 12 1 0 M END > Oc1ccc2C(=O)c3cccc4c(O)ccc(c2c1)c34 > 69658-17-9 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 1 > 0 > 0 > 262.25949 > CV5 $$$$ SciTegic02060916132D 14 14 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 Cl 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 2.3383 1.3500 0.0000 Cl 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5988 -1.5004 0.0000 C 0 0 -3.6380 -2.1004 0.0000 N 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 O 0 0 -2.5988 1.5004 0.0000 C 0 0 -3.6380 2.1004 0.0000 N 0 0 1 2 1 0 2 3 2 3 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 10 3 0 8 11 1 0 11 2 1 0 11 12 2 0 7 13 1 0 13 14 3 0 M END > ClC1=C(Cl)C(=O)C(=C(C#N)C1=O)C#N > 84-58-2 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 227.0038 > CV2 $$$$ SciTegic02060916132D 6 5 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 O 0 0 3.9000 0.7500 0.0000 C 0 0 4.9394 0.1503 0.0000 O 0 0 3.9000 1.9500 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 M END > CCOC(=O)N > 51-79-6 > EPA1 > 1 > BIOMER;POLYURETH > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 89.09317 > CV2 $$$$ SciTegic02060916132D 12 13 0 0 0 0 999 V2000 2.5973 -1.5031 0.0000 C 0 0 2.5951 -3.0039 0.0000 N 0 0 3.8056 -3.8679 0.0000 C 0 0 3.3372 -5.2929 0.0000 C 0 0 1.8372 -5.2877 0.0000 N 0 0 1.3786 -3.8595 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 2 1 0 1 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 7 1 0 M END > C(N1CCN=N1)c2ccccc2 > 17886-25-8 > CCRIS > 1 > . > SMITH,RH,JR, WLADKOWSKI,BD, TAYLOR,JE, THOMPSON,EJ, PRUSKI,B,KLOSE,JR, ANDREWS,AW AND MICHEJDA,CJ, ACID-CATALYZED DECOMPOSITION OF1-ALKYLTRIAZOLINES: A MECHANISTIC STUDY, J. ORG. CHEM. 58(8):2097-2103 ,1993 > 0 > 0 > 0 > 0 > 161.20374 > CV4 $$$$ SciTegic02060916132D 15 15 0 0 0 0 999 V2000 1.4553 -2.0031 0.0000 C 0 0 0.7500 -1.0323 0.0000 N 0 0 1.2135 0.3943 0.0000 C 0 0 0.0000 1.2760 0.0000 C 0 0 -1.2135 0.3943 0.0000 N 0 0 -2.6375 0.8602 0.0000 C 0 0 -2.9474 2.3287 0.0000 C 0 0 -4.3738 2.7954 0.0000 S 0 0 -4.6216 3.9696 0.0000 O 0 0 -5.2670 1.9941 0.0000 O 0 0 -5.5145 3.1681 0.0000 C 0 0 -0.7500 -1.0323 0.0000 C 0 0 -1.6281 -2.2462 0.0000 C 0 0 -1.0157 -3.6164 0.0000 N 0 0 -1.7190 -4.5887 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 2 0 8 11 1 0 5 12 1 0 12 2 1 0 12 13 1 0 13 14 2 3 14 15 1 0 M END > CN1C=CN(CCS(=O)(=O)C)C1C=NO > 131431-60-2 > CCRIS > 0 > . > ORNER,G, NIEDING,WJ AND KORTE,DW, MUTAGENIC POTENTIAL OF2-HYDROXYIMINOMETHYL- 3-METHYL-1-(2-METHYLSULFONYLETHYL)IMIDAZOLIUM CHLORIDE INTHE AMES SALMONELLA/ MAMMALIAN MICROSOME MUTAGENICITY TEST, U.S. ARMY MEDICALRESEARCH AND DEVELOPMENT COMMAND, NTIS AD-A214317, 1989 > 0 > 0 > 0 > 0 > 233.28799 > CV2 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 N 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 N 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 N 0 0 -2.5987 1.5004 0.0000 C 0 0 -3.9492 0.8772 0.0000 O 0 0 -4.9546 1.9903 0.0000 C 0 0 -6.4441 1.8282 0.0000 C 0 0 -6.9288 0.7305 0.0000 O 0 0 -4.2067 3.2905 0.0000 C 0 0 -4.6965 4.3860 0.0000 O 0 0 -2.7390 2.9810 0.0000 C 0 0 -1.8437 3.7801 0.0000 O 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 2 3 8 2 1 0 6 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 11 14 1 0 14 15 1 0 14 16 1 0 16 9 1 0 16 17 1 0 M END > NC1=NC(=O)N(C=N1)C2OC(CO)C(O)C2O > 320-67-2 > EPA3 > 1 > AZACYTIDI > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 0 > TRAIN > 244.20468 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 Br 0 0 1.3000 0.7500 0.0000 C 0 0 1.3000 1.9500 0.0000 Br 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 -0.5997 0.0000 N 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 M END > BrC(Br)C#N > 3252-43-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 0 > 0 > 0 > 1 > 198.84403 > CV1 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -0.0267 3.7021 0.0000 O 0 0 1.0055 3.0900 0.0000 N 0 0 2.0514 3.6782 0.0000 O 0 0 0.9876 1.5922 0.0000 C 0 0 2.1968 0.6852 0.0000 C 0 0 1.7333 -0.7256 0.0000 N 0 0 0.2217 -0.7054 0.0000 C 0 0 -0.9876 -1.5720 0.0000 S 0 0 -2.1968 -0.7054 0.0000 C 0 0 -1.7333 0.7457 0.0000 C 0 0 -0.2419 0.7054 0.0000 N 0 0 3.6284 1.1358 0.0000 C 0 0 4.7992 0.2058 0.0000 C 0 0 6.1942 0.7573 0.0000 C 0 0 6.4140 2.2411 0.0000 C 0 0 7.5299 2.6823 0.0000 Cl 0 0 5.2389 3.1734 0.0000 C 0 0 3.8440 2.6219 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 4 1 0 11 7 1 0 5 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 18 12 1 0 M END > ON(=O)c1c(nc2sccn12)c3ccc(Cl)cc3 > 106671-89-0 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 281.71812 > CV3 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 -2.3272 3.6028 0.0000 C 0 0 -1.2907 2.9981 0.0000 C 0 0 -1.2964 1.4973 0.0000 N 0 0 -2.6111 0.7486 0.0000 C 0 0 -2.6111 -0.7486 0.0000 C 0 0 -3.9122 -1.4966 0.0000 C 0 0 -4.9506 -0.8952 0.0000 O 0 0 -3.9141 -2.6966 0.0000 O 0 0 -1.2964 -1.4973 0.0000 C 0 0 -1.2928 -2.6973 0.0000 O 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 N 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 N 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 1.4990 0.0000 N 0 0 3.8951 2.9990 0.0000 C 0 0 5.1953 3.7469 0.0000 C 0 0 6.4931 2.9949 0.0000 N 0 0 6.4907 1.4949 0.0000 C 0 0 5.1905 0.7469 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 3 1 0 16 11 1 0 14 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 17 1 0 M END > CCN1C=C(C(=O)O)C(=O)c2cnc(nc12)N3CCNCC3 > 51940-44-4 > EPA1 > 1 > PIPEMIDAT > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 303.31647 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 3.5017 -1.8692 0.0000 O 0 0 3.1497 -0.7220 0.0000 N 0 0 1.6852 -0.3846 0.0000 N 0 0 1.3514 1.0778 0.0000 C 0 0 0.0000 1.7286 0.0000 C 0 0 -1.3515 1.0777 0.0000 C 0 0 -1.6852 -0.3847 0.0000 C 0 0 -0.7500 -1.5574 0.0000 C 0 0 0.7500 -1.5574 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 3 1 0 M END > O=NN1CCCCCC1 > 932-83-2 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 128.17228 > CV3 $$$$ SciTegic02060916132D 20 23 0 0 0 0 999 V2000 -4.1271 1.7806 0.0000 N 0 0 -3.3035 0.9078 0.0000 C 0 0 -3.7574 -0.5043 0.0000 C 0 0 -2.7487 -1.6391 0.0000 C 0 0 -1.2861 -1.2609 0.0000 C 0 0 0.0000 -2.3956 0.0000 C 0 0 1.2104 -2.0174 0.0000 C 0 0 1.6643 -0.5800 0.0000 C 0 0 3.1270 0.0000 0.0000 C 0 0 3.5809 1.2104 0.0000 C 0 0 2.5722 2.3452 0.0000 C 0 0 1.1096 1.9670 0.0000 C 0 0 0.0504 3.1017 0.0000 C 0 0 -1.3870 2.7235 0.0000 C 0 0 -1.8409 1.2861 0.0000 C 0 0 -0.8322 0.1513 0.0000 C 0 0 0.6052 0.5296 0.0000 C 0 0 3.0102 3.7799 0.0000 N 0 0 4.1792 4.0510 0.0000 O 0 0 2.1912 4.6569 0.0000 O 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 2 1 0 15 16 1 0 16 5 1 0 16 17 2 0 17 8 1 0 17 12 1 0 11 18 1 0 18 19 2 0 18 20 1 0 M END > Nc1ccc2ccc3ccc(c4ccc1c2c34)N(=O)O > 30269-02-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 0 > 264.27868 > CV5 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 3.6384 -0.9011 0.0000 F 0 0 2.5988 -1.5004 0.0000 C 0 0 2.5984 -2.7004 0.0000 F 0 0 3.6377 -2.1009 0.0000 F 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 2 4 1 0 2 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > FC(F)(F)c1ccc(Cl)cc1 > 98-56-6 > VITIC > 0 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 180.55486 $$$$ SciTegic02060916132D 5 4 0 0 0 0 999 V2000 1.3000 1.9500 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 0.2606 0.1503 0.0000 O 0 0 2.6000 0.0000 0.0000 C 0 0 3.6394 0.5997 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 M END > CC(=O)C=O > 78-98-8 > EPA1 > 1 > METHYLGLY > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 72.06265 > CV1 $$$$ SciTegic02060916132D 11 11 0 0 0 0 999 V2000 2.6024 -2.6977 0.0000 O 0 0 2.6003 -1.4977 0.0000 N 0 0 3.6387 -0.8963 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0000 -2.7000 0.0000 Cl 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 10 11 1 0 M END > ON(=O)c1ccc(Cl)cc1Cl > 611-06-3 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 194.0154 > CV5 $$$$ SciTegic02060916132D 38 41 0 0 0 0 999 V2000 -6.4589 7.2317 0.0000 C 0 0 -6.4682 6.0317 0.0000 N 0 0 -7.5122 5.4401 0.0000 C 0 0 -5.1748 5.2705 0.0000 C 0 0 -5.1842 3.7705 0.0000 C 0 0 -3.8900 3.0123 0.0000 C 0 0 -2.5862 3.7540 0.0000 C 0 0 -2.5768 5.2541 0.0000 C 0 0 -3.8710 6.0122 0.0000 C 0 0 -1.2896 2.9981 0.0000 C 0 0 0.0138 3.7421 0.0000 C 0 0 1.3107 2.9884 0.0000 C 0 0 2.6119 3.7347 0.0000 C 0 0 2.6163 5.2347 0.0000 C 0 0 3.9166 5.9840 0.0000 N 0 0 3.9184 7.1840 0.0000 C 0 0 4.9552 5.3828 0.0000 C 0 0 1.3194 5.9884 0.0000 C 0 0 0.0182 5.2421 0.0000 C 0 0 -1.2964 1.4973 0.0000 C 0 0 -2.6111 0.7486 0.0000 C 0 0 -3.6486 1.3517 0.0000 O 0 0 -2.6111 -0.7486 0.0000 C 0 0 -1.2964 -1.4973 0.0000 C 0 0 0.0000 -0.7486 0.0000 C 0 0 1.2964 -1.4973 0.0000 C 0 0 2.5929 -0.7486 0.0000 C 0 0 2.5929 0.7486 0.0000 C 0 0 1.2964 1.4973 0.0000 C 0 0 0.0000 0.7486 0.0000 C 0 0 3.8926 -1.4991 0.0000 S 0 0 3.8934 -2.6991 0.0000 O 0 0 4.9317 -0.8987 0.0000 O 0 0 4.9322 -2.0986 0.0000 O 0 0 -3.9106 -1.4992 0.0000 S 0 0 -4.9503 -0.9000 0.0000 O 0 0 -3.9101 -2.6992 0.0000 O 0 0 -4.9495 -2.0999 0.0000 O 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 7 10 1 0 10 11 2 3 11 12 1 0 12 13 2 3 13 14 1 0 14 15 2 3 15 16 1 0 15 17 1 0 14 18 1 0 18 19 2 3 19 11 1 0 10 20 1 0 20 21 2 0 21 22 1 0 21 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 28 29 1 0 29 30 2 0 30 20 1 0 30 25 1 0 27 31 1 0 31 32 2 0 31 33 2 0 31 34 1 0 23 35 1 0 35 36 2 0 35 37 2 0 35 38 1 0 M END > CN(C)c1ccc(cc1)C(=C2C=CC(=N(C)C)C=C2)c3c(O)c(cc4cc(ccc34)S(=O)(=O)O)S(=O)(=O)O > 3087-16-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 556.65041 > CV1 $$$$ SciTegic02060916132D 31 35 0 0 0 0 999 V2000 -3.5932 3.2749 0.0000 C 0 0 -2.9862 4.3100 0.0000 C 0 0 -3.5795 5.3531 0.0000 O 0 0 -1.4854 4.2995 0.0000 O 0 0 -0.7433 2.9949 0.0000 C 0 0 0.7651 2.9949 0.0000 C 0 0 1.5182 4.2929 0.0000 O 0 0 0.7713 5.5947 0.0000 C 0 0 1.3735 6.6327 0.0000 O 0 0 -0.4287 5.5976 0.0000 C 0 0 1.5084 1.6832 0.0000 C 0 0 2.9511 1.6395 0.0000 C 0 0 3.8256 0.4372 0.0000 C 0 0 3.0604 -0.8526 0.0000 C 0 0 1.4865 -0.9181 0.0000 C 0 0 0.7214 -2.2079 0.0000 C 0 0 1.4428 -3.5195 0.0000 C 0 0 0.7214 -4.8311 0.0000 C 0 0 -0.7870 -4.7874 0.0000 C 0 0 -1.5302 -3.4758 0.0000 C 0 0 -0.7651 -2.2079 0.0000 C 0 0 -1.5084 -0.8963 0.0000 C 0 0 -2.9074 -0.8526 0.0000 C 0 0 -3.8474 0.4372 0.0000 C 0 0 -2.8418 1.7488 0.0000 C 0 0 -1.5084 1.7051 0.0000 C 0 0 -0.7433 0.3935 0.0000 C 0 0 0.7433 0.3716 0.0000 C 0 0 3.6436 2.9734 0.0000 N 0 0 4.8424 3.0280 0.0000 O 0 0 2.9973 3.9844 0.0000 O 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 6 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 16 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 5 1 0 26 27 1 0 27 22 1 0 27 28 2 0 28 11 1 0 28 15 1 0 12 29 1 0 29 30 2 0 29 31 1 0 M END > CC(=O)Oc1c(OC(=O)C)c2c(ccc3c4ccccc4c5cccc1c5c23)N(=O)O > 134998-78-0 > CCRIS > 1 > . > JUNG,H, SHAIKH,AU, HEFLICH,RH AND FU,PP, NITRO GROUP ORIENTATION,REDUCTION POTENTIAL, AND DIRECT-ACTING MUTAGENICITY OF NITRO-POLYCYCLIC AROMATICHYDRO- CARBONS, ENVIRON. MOL. MUTAGEN. 17(3):169-180, 1 991 > 0 > 1 > 0 > 0 > 415.39487 > CV3 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 9.0759 -13.9726 0.0000 C 0 0 9.0776 -12.7726 0.0000 C 0 0 7.7794 -12.0195 0.0000 C 0 0 7.7815 -10.5187 0.0000 C 0 0 6.4833 -9.7656 0.0000 C 0 0 6.4855 -8.2648 0.0000 C 0 0 5.1873 -7.5117 0.0000 C 0 0 5.1894 -6.0109 0.0000 C 0 0 3.8912 -5.2578 0.0000 C 0 0 3.8933 -3.7570 0.0000 C 0 0 2.5951 -3.0039 0.0000 C 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 13 1 0 M END > CCCCCCCCCCCCc1ccccc1 > 123-01-3 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 0 > 246.4308 > CV2 $$$$ SciTegic02060916132D 18 18 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.6003 -1.4978 0.0000 C 0 0 -3.6387 -0.8963 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 N 0 0 -1.2938 -3.7562 0.0000 C 0 0 -1.2891 -5.2570 0.0000 O 0 0 -2.3260 -5.8609 0.0000 C 0 0 1.3039 -3.7494 0.0000 C 0 0 2.3421 -3.1476 0.0000 O 0 0 1.3070 -5.2502 0.0000 C 0 0 2.3471 -5.8487 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 1 0 7 10 2 0 10 3 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 11 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 M END > CCc1cccc(CC)c1N(COC)C(=O)CO > 56681-55-1 > CCRIS > 0 > . > TESSIER,DM AND CLARK,JM, QUANTITATIVE ASSESSMENT OF THE MUTAGENICPOTENTIAL OF ENVIRONMENTAL DEGRADATIVE PRODUCTS OF ALACHLOR, J. AGRIC. FOODCHEM. 43(9): 2504-2512, 1995 > 0 > 0 > 0 > 0 > 251.32144 > CV4 $$$$ SciTegic02060916132D 22 24 0 0 0 0 999 V2000 2.2942 -4.6732 0.0000 C 0 0 2.0706 -3.4942 0.0000 C 0 0 3.1059 -2.4034 0.0000 C 0 0 2.3849 -1.0353 0.0000 C 0 0 0.8689 -1.3311 0.0000 C 0 0 0.0000 -0.3882 0.0000 C 0 0 0.0000 1.1277 0.0000 C 0 0 0.9429 2.0521 0.0000 C 0 0 2.4219 1.7563 0.0000 C 0 0 3.1651 2.6985 0.0000 C 0 0 3.0874 0.3143 0.0000 C 0 0 4.2871 0.2858 0.0000 O 0 0 -1.3126 1.8857 0.0000 C 0 0 -2.6437 1.1277 0.0000 C 0 0 -2.6437 -0.3882 0.0000 C 0 0 -1.3126 -1.1462 0.0000 C 0 0 -1.3090 -2.3462 0.0000 C 0 0 -1.3069 3.3864 0.0000 C 0 0 -2.3434 3.9911 0.0000 C 0 0 -0.2651 3.9820 0.0000 C 0 0 0.6840 -2.8471 0.0000 C 0 0 -0.3653 -3.4291 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 3 9 10 1 0 9 11 1 0 11 4 1 0 11 12 2 0 7 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 6 1 0 16 17 2 0 13 18 1 0 18 19 2 0 18 20 1 0 5 21 1 0 21 2 1 0 21 22 2 0 M END > CC1CC2=C(C3C(C=C(C)C2=O)C(CCC3=C)C(=C)C)C1=O > 103667-52-3 > CCRIS > 0 > . > ROJANAPO,W, PIMBUA,J, GLINSUKON,T, NAENGCHOMNONG,W ANDTHEBTARANONTH,Y, FAILURE OF DITERPENES FROM JATROPHA CURCAS TO INDUCE MUTATIONIN SALMONELLA TYPHIMURIUM TA98 AND TA100, RES. COMMUN. CHEM. PATHOL. PHARMACOL.58(3):397-400, 1987 > 0 > 0 > 0 > 0 > 296.40336 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M END > ON(=O)c1cccc(Cl)c1 > 121-73-3 > CCRIS > 0 > . > KAWAI,A, GOTO,S, MATSUMOTO,Y AND MATSUSHITA,H, MUTAGENICITY OFALIPHATIC AND AROMATIC NITRO COMPOUNDS, SANGYO IGAKU 29(1):34-55,1987 > 0 > 1 > 0 > 0 > 159.57034 > CV1 $$$$ SciTegic02060916132D 10 10 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 O 0 0 -2.3383 1.3500 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 2 3 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 3 8 9 1 0 9 3 1 0 7 10 1 0 M END > OCC1=CC(=O)C(=CO1)O > 501-30-4 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 0 > 0 > TRAIN > 142.10943 $$$$ SciTegic02060916132D 8 8 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 2 1 0 M END > Oc1ccc(Cl)cc1 > 106-48-9 > VITIC > 0 > CLPHENOLP > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 1 > 0 > 0 > 0 > TRAIN > 128.5563 $$$$ SciTegic02060916132D 17 19 0 0 0 0 999 V2000 5.2880 0.5026 0.0000 O 0 0 5.3021 -0.6973 0.0000 C 0 0 4.0197 -1.4569 0.0000 C 0 0 3.2676 -2.7548 0.0000 O 0 0 2.5987 -1.5004 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 6.6108 -1.4320 0.0000 C 0 0 7.9025 -0.6694 0.0000 C 0 0 9.2088 -1.4066 0.0000 C 0 0 9.2235 -2.9065 0.0000 C 0 0 7.9319 -3.6692 0.0000 C 0 0 6.6256 -2.9320 0.0000 C 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 3 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 6 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > O=C(C1OC1c2ccccc2)c3ccccc3 > 7570-86-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 0 > 0 > 1 > 224.25458 > CV3 $$$$ SciTegic02060916132D 9 9 0 0 0 0 999 V2000 2.5956 -2.7031 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 6 8 1 0 8 9 2 0 9 3 1 0 M END > ONc1ccc(Cl)cc1 > 823-86-9 > EPA1 > 0 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 143.57093 > CV4 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 2.3383 -1.3500 0.0000 C 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 -1.2990 0.7500 0.0000 C 0 0 -1.2990 -0.7500 0.0000 C 0 0 0.0000 -1.5000 0.0000 C 0 0 -0.0031 -3.0008 0.0000 N 0 0 -1.3039 -3.7494 0.0000 C 0 0 -2.3421 -3.1476 0.0000 O 0 0 -1.3070 -5.2502 0.0000 N 0 0 -2.6078 -5.9988 0.0000 C 0 0 -2.6131 -7.4988 0.0000 C 0 0 -3.9147 -8.2443 0.0000 C 0 0 -5.2111 -7.4898 0.0000 C 0 0 -5.2060 -5.9898 0.0000 C 0 0 -3.9043 -5.2443 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CC1CCCCC1NC(=O)Nc2ccccc2 > 1982-49-6 > EPA3 > 0 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 0 > 0 > 0 > TRAIN > 232.3214 $$$$ SciTegic02060916132D 14 16 0 0 0 0 999 V2000 -2.5030 -2.5190 0.0000 Cl 0 0 -2.4915 -1.3190 0.0000 C 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 O 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 2 1 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 6 1 0 14 9 1 0 M END > Clc1cccc2c1oc3ccccc23 > 74992-96-4 > CCRIS > 0 > . > MATSUMOTO,M, ANDO,M AND OHTA,Y, MUTAGENICITY OFMONOCHLORODIBENZOFURANS DETECTED IN THE ENVIRONMENT, TOXICOL. LETT. 40(1):21-28,1988 > 0 > 0 > 0 > 0 > 202.63638 > CV2 $$$$ SciTegic02060916132D 12 12 0 0 0 0 999 V2000 3.6375 -0.9049 0.0000 O 0 0 2.5973 -1.5031 0.0000 N 0 0 2.5956 -2.7031 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 C 0 0 0.0000 2.7000 0.0000 Cl 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.3383 1.3500 0.0000 Cl 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.3383 -1.3500 0.0000 Cl 0 0 0.0000 -1.5000 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 8 10 1 0 10 11 1 0 10 12 2 0 12 4 1 0 M END > ON(=O)c1cc(Cl)c(Cl)c(Cl)c1 > 20098-48-0 > VITIC > 1 > . > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 0 > 0 > 0 > 228.46046 > CV2 $$$$ SciTegic02060916132D 18 20 0 0 0 0 999 V2000 -3.9579 -3.4569 0.0000 C 0 0 -4.9980 -2.8585 0.0000 C 0 0 -6.0362 -3.4604 0.0000 O 0 0 -4.9998 -1.3577 0.0000 N 0 0 -3.7006 -0.6045 0.0000 C 0 0 -3.7006 0.8244 0.0000 C 0 0 -2.4915 1.5389 0.0000 C 0 0 -1.2274 0.8244 0.0000 C 0 0 -1.2274 -0.6045 0.0000 C 0 0 0.0000 -1.3190 0.0000 C 0 0 1.2274 -0.6045 0.0000 C 0 0 2.4732 -1.3190 0.0000 C 0 0 3.7372 -0.6045 0.0000 C 0 0 4.7737 -1.2093 0.0000 O 0 0 3.7372 0.8244 0.0000 C 0 0 2.4732 1.5389 0.0000 C 0 0 1.2274 0.8244 0.0000 C 0 0 -2.4915 -1.3190 0.0000 C 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 17 8 1 0 17 11 1 0 9 18 2 0 18 5 1 0 M END > CC(=O)Nc1ccc2c(Cc3cc(O)ccc23)c1 > 363-49-5 > EPA3 > 1 > . > FENG, J, LURATI, L, OUYANG, H, ROBINSON, T, WANG, Y, YUAN, S AND YOUNG, S. PREDICTIVE TOXICOLOGY: BENCHMARKING MOLECULAR DESCRIPTORS AND STATISTICAL METHODS. J. CHEM. INF. COMPUT. SCI. 43: 1463-1470, 2003 > 1 > 1 > 0 > 1 > TRAIN > 239.26922 $$$$ SciTegic02060916132D 39 40 0 0 0 0 999 V2000 3.6387 -0.8963 0.0000 C 0 0 2.6003 -1.4977 0.0000 O 0 0 1.2990 -0.7500 0.0000 C 0 0 1.2990 0.7500 0.0000 C 0 0 0.0000 1.5000 0.0000 O 0 0 -1.2990 0.7500 0.0000 C 0 0 -2.5973 1.5031 0.0000 C 0 0 -2.5951 3.0039 0.0000 O 0 0 -3.8933 3.7570 0.0000 C 0 0 -3.8912 5.2578 0.0000 C 0 0 -2.5896 6.0034 0.0000 C 0 0 -2.5844 7.5034 0.0000 O 0 0 -3.8808 8.2579 0.0000 C 0 0 -3.8726 9.7587 0.0000 O 0 0 -2.8304 10.3536 0.0000 C 0 0 -5.1824 7.5124 0.0000 C 0 0 -6.4812 8.2646 0.0000 O 0 0 -7.7824 7.5168 0.0000 S 0 0 -8.8208 8.1183 0.0000 O 0 0 -7.7845 6.3168 0.0000 O 0 0 -8.8226 6.9184 0.0000 O 0 0 -5.1876 6.0124 0.0000 C 0 0 -6.4885 5.2638 0.0000 O 0 0 -6.4916 3.7630 0.0000 S 0 0 -7.5316 3.1645 0.0000 O 0 0 -5.4534 3.1612 0.0000 O 0 0 -6.4935 2.5630 0.0000 O 0 0 -1.2990 -0.7500 0.0000 C 0 0 -2.5972 -1.5031 0.0000 O 0 0 -2.5951 -3.0039 0.0000 S 0 0 -3.6331 -3.6061 0.0000 O 0 0 -1.5548 -3.6021 0.0000 O 0 0 -2.5928 -4.2039 0.0000 O 0 0 0.0000 -1.5000 0.0000 C 0 0 0.0031 -3.0008 0.0000 O 0 0 1.3039 -3.7494 0.0000 S 0 0 1.3064 -4.9494 0.0000 O 0 0 2.3421 -3.1476 0.0000 O 0 0 2.3443 -4.3474 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 13 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 2 0 18 21 1 0 16 22 1 0 22 10 1 0 22 23 1 0 23 24 1 0 24 25 2 0 24 26 2 0 24 27 1 0 6 28 1 0 28 29 1 0 29 30 1 0 30 31 2 0 30 32 2 0 30 33 1 0 28 34 1 0 34 3 1 0 34 35 1 0 35 36 1 0 36 37 2 0 36 38 2 0 36 39 1 0 M END > COC1COC(COCC2COC(OC)C(OS(=O)(=O)O)C2OS(=O)(=O)O)C(OS(=O)(=O)O)C1OS(=O)(=O)O > 37319-17-8 > CCRIS > 0 > . > NCI/NTP CARCINOGENESIS TECHNICAL REPORT SERIES, NATIONAL CANCERINSTITUTE/NATIONAL TOXICOLOGY PROGRAM, U.S. DEPARTMENT OF HEALTH AND HUMANSERVICES, TR-512 Y02 > 1 > 0 > 0 > 0 > TRAIN > 658.60363 $$$$ SciTegic02060916132D 17 18 0 0 0 0 999 V2000 4.4530 -2.0330 0.0000 O 0 0 3.6552 -2.9294 0.0000 C 0 0 2.1855 -2.6254 0.0000 C 0 0 1.7138 -1.2033 0.0000 C 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 2.1812 2.6271 0.0000 N 0 0 3.3556 2.8737 0.0000 O 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 4.1277 -4.3539 0.0000 C 0 0 5.3028 -4.5970 0.0000 O 0 0 3.3299 -5.2503 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 6 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 4 1 0 14 9 1 0 2 15 1 0 15 16 2 0 15 17 1 0 M END > OC(Cc1cn(N=O)c2ccccc12)C(=O)O > 117333-21-8 > CCRIS > 1 > . > OHARA,H, MIZUNO,M, DANNO,G, KANAZAWA,K, YOSHIOKA,T AND NATAKE,M,MUTAGEN FORMED FROM TRYPTOPHAN REACTED WITH SODIUM NITRITE IN ACIDIC SOLUTION,MUTAT. RES. 206(1):65-71, 1988 > 0 > 1 > 0 > 1 > 234.20809 > CV4 $$$$ SciTegic02060916132D 14 15 0 0 0 0 999 V2000 6.9616 -2.2794 0.0000 C 0 0 6.3513 -1.2462 0.0000 O 0 0 4.8506 -1.2602 0.0000 C 0 0 4.2606 -2.3052 0.0000 O 0 0 4.0872 0.0320 0.0000 N 0 0 2.5889 0.0182 0.0000 C 0 0 1.7138 1.2033 0.0000 N 0 0 0.2917 0.7475 0.0000 C 0 0 -1.0028 1.5132 0.0000 C 0 0 -2.3155 0.7475 0.0000 C 0 0 -2.3155 -0.7475 0.0000 C 0 0 -1.0028 -1.5132 0.0000 C 0 0 0.2917 -0.7475 0.0000 C 0 0 1.7138 -1.2033 0.0000 N 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 13 14 1 0 14 6 1 0 M END > COC(=O)Nc1nc2ccccc2[nH]1 > 10605-21-7 > VITIC > 1 > CARBENDAZ > JUDSON, PN, COOKE, PA, DOERRER, NG, GREENE, N, HANZLIK, RP, HARDY, C, HARTMANN, A, HINCHLIFFE, D, HOLDER, J, MUELLER, L, STEGER-HARTMANN, T, ROTHFUSS, A, SMITH, M, THOMAS, K, VESSEY, JD AND ZEIGER E. TOWARDS THE CREATION OF AN INTERNATIONAL TOXICOLOGY INFORMATION CENTRE. TOXICOLOGY 213(1-2):117-28, 2005 > 0 > 1 > 1 > 0 > 191.18666 > TRAIN $$$$ SciTegic02060916132D 18 21 0 0 0 0 999 V2000 -2.1022 4.3054 0.0000 Cl 0 0 -1.3043 3.4092 0.0000 C 0 0 -1.7753 1.9841 0.0000 C 0 0 -3.2372 1.6839 0.0000 C 0 0 -3.6811 0.3133 0.0000 C 0 0 -2.6890 -0.7702 0.0000 C 0 0 -1.2531 -0.4569 0.0000 C 0 0 0.0000 -1.3706 0.0000 C 0 0 0.0392 -2.8718 0.0000 C 0 0 2.0233 -3.3156 0.0000 C 0 0 3.0153 -2.2321 0.0000 C 0 0 2.5585 -0.8224 0.0000 C 0 0 3.5636 0.2480 0.0000 C 0 0 3.0937 1.6447 0.0000 C 0 0 1.6578 1.9841 0.0000 C 0 0 0.6527 0.8615 0.0000 C 0 0 -0.7832 0.8615 0.0000 C 0 0 1.1095 -0.5221 0.0000 C 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 3 1 0 17 7 2 0 16 18 2 0 18 8 1 0 18 12 1 0 M END > ClCc1cccc2c3cccc4cccc(c12)c34 > 103393-71-1 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 0 > 1 > 0 > 1 > 250.72224 > CV2 $$$$ SciTegic02060916132D 9 8 0 0 0 0 999 V2000 0.2606 0.1503 0.0000 C 0 0 1.3000 0.7500 0.0000 C 0 0 2.6000 0.0000 0.0000 C 0 0 3.9000 0.7500 0.0000 N 0 0 5.2000 0.0000 0.0000 C 0 0 6.5000 0.7500 0.0000 C 0 0 7.5394 0.1503 0.0000 C 0 0 3.9031 2.2508 0.0000 N 0 0 4.9431 2.8494 0.0000 O 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 4 8 1 0 8 9 2 0 M END > CCCN(CCC)N=O > 621-64-7 > EPA1 > 1 > . > KAZIUS, J, MCGUIRE, R AND BURSI, R. DERIVATION AND VALIDATION OF TOXICOPHORES FOR MUTAGENICITY PREDICTION. J. MED. CHEM. 48: 312-320, 2005 > 1 > 1 > 1 > 1 > 130.18815 > TRAIN $$$$